Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10388. 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-Jan-2018 ****************************************** %chk=H:\Transition structures\Exercise_2_exo_product_B3YLP_CPYX.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.7243 -0.16355 0. C 0.50406 -0.79457 0.62979 C 0.5038 1.81019 0.62888 C -0.72445 1.17849 -0.00039 H -1.50455 -0.80109 -0.38368 H -1.50488 1.81561 -0.38442 C 1.71463 -0.27116 -0.19161 H 1.75244 -0.7236 -1.20101 C 1.71457 1.28644 -0.19201 H 1.75272 1.73831 -1.20165 H 0.47812 2.91697 0.61738 H 0.47865 -1.90138 0.61908 C 0.6032 1.28038 2.08291 H 1.52183 1.67538 2.55267 H -0.24348 1.66775 2.67537 C 0.60327 -0.26375 2.08343 H 1.52185 -0.65833 2.55363 H -0.24345 -0.65079 2.67606 O 2.9722 1.66554 0.40724 O 2.97249 -0.64987 0.40735 C 3.59124 0.50793 0.99577 H 4.64643 0.50803 0.68718 H 3.41451 0.50797 2.08055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 estimate D2E/DX2 ! ! R2 R(1,4) 1.342 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5537 estimate D2E/DX2 ! ! R5 R(2,12) 1.1072 estimate D2E/DX2 ! ! R6 R(2,16) 1.5507 estimate D2E/DX2 ! ! R7 R(3,4) 1.5178 estimate D2E/DX2 ! ! R8 R(3,9) 1.5537 estimate D2E/DX2 ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5507 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1068 estimate D2E/DX2 ! ! R13 R(7,9) 1.5576 estimate D2E/DX2 ! ! R14 R(7,20) 1.4437 estimate D2E/DX2 ! ! R15 R(9,10) 1.1068 estimate D2E/DX2 ! ! R16 R(9,19) 1.4438 estimate D2E/DX2 ! ! R17 R(13,14) 1.1048 estimate D2E/DX2 ! ! R18 R(13,15) 1.1036 estimate D2E/DX2 ! ! R19 R(13,16) 1.5441 estimate D2E/DX2 ! ! R20 R(16,17) 1.1048 estimate D2E/DX2 ! ! R21 R(16,18) 1.1036 estimate D2E/DX2 ! ! R22 R(19,21) 1.4386 estimate D2E/DX2 ! ! R23 R(20,21) 1.4386 estimate D2E/DX2 ! ! R24 R(21,22) 1.0994 estimate D2E/DX2 ! ! R25 R(21,23) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5797 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.1766 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.2371 estimate D2E/DX2 ! ! A4 A(1,2,7) 105.7324 estimate D2E/DX2 ! ! A5 A(1,2,12) 113.1426 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.3633 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4588 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.2936 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.6551 estimate D2E/DX2 ! ! A10 A(4,3,9) 105.7401 estimate D2E/DX2 ! ! A11 A(4,3,11) 113.1405 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.3631 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4608 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.2851 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.656 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.5813 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.2355 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1766 estimate D2E/DX2 ! ! A19 A(2,7,8) 111.7799 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6926 estimate D2E/DX2 ! ! A21 A(2,7,20) 111.7852 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.1139 estimate D2E/DX2 ! ! A23 A(8,7,20) 103.9669 estimate D2E/DX2 ! ! A24 A(9,7,20) 105.2157 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6929 estimate D2E/DX2 ! ! A26 A(3,9,10) 111.7888 estimate D2E/DX2 ! ! A27 A(3,9,19) 111.7768 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.1107 estimate D2E/DX2 ! ! A29 A(7,9,19) 105.2147 estimate D2E/DX2 ! ! A30 A(10,9,19) 103.9692 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.2588 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.5286 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.9965 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5086 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.937 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.5398 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9983 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.2628 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.5268 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.9368 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.5393 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.5054 estimate D2E/DX2 ! ! A43 A(9,19,21) 109.4716 estimate D2E/DX2 ! ! A44 A(7,20,21) 109.4696 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1694 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.3437 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.5448 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.3425 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.5461 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5546 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.0842 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.8971 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.5144 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.7888 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7701 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -121.6125 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0062 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.0529 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.0612 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.002 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -71.6478 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 55.9629 estimate D2E/DX2 ! ! D13 D(1,2,7,20) 172.2738 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 51.0969 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 178.7077 estimate D2E/DX2 ! ! D16 D(12,2,7,20) -64.9814 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 173.068 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.3212 estimate D2E/DX2 ! ! D19 D(16,2,7,20) 56.9897 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7223 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -176.7279 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.9603 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.511 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -62.4946 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -178.8064 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.6361 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3583 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -56.9535 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.0712 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -121.798 estimate D2E/DX2 ! ! D31 D(11,3,4,1) -179.9036 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7728 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.5214 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 121.6095 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -55.9443 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 71.6693 estimate D2E/DX2 ! ! D37 D(4,3,9,19) -172.2491 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.6926 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -51.079 estimate D2E/DX2 ! ! D40 D(11,3,9,19) 65.0026 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.3395 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -173.0469 estimate D2E/DX2 ! ! D43 D(13,3,9,19) -56.9653 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 176.7183 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.9672 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7162 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 62.4803 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 178.7948 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5218 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3701 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 56.9444 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.6278 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -0.0115 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -126.3183 estimate D2E/DX2 ! ! D55 D(2,7,9,19) 120.3658 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 126.2856 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -0.0212 estimate D2E/DX2 ! ! D58 D(8,7,9,19) -113.3371 estimate D2E/DX2 ! ! D59 D(20,7,9,3) -120.3992 estimate D2E/DX2 ! ! D60 D(20,7,9,10) 113.294 estimate D2E/DX2 ! ! D61 D(20,7,9,19) -0.0219 estimate D2E/DX2 ! ! D62 D(2,7,20,21) -107.7077 estimate D2E/DX2 ! ! D63 D(8,7,20,21) 131.5514 estimate D2E/DX2 ! ! D64 D(9,7,20,21) 11.2904 estimate D2E/DX2 ! ! D65 D(3,9,19,21) 107.7392 estimate D2E/DX2 ! ! D66 D(7,9,19,21) -11.2542 estimate D2E/DX2 ! ! D67 D(10,9,19,21) -131.5122 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0052 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 121.0113 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -121.0721 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.9948 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0112 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.9278 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 121.0841 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.9099 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0067 estimate D2E/DX2 ! ! D77 D(9,19,21,20) 18.5187 estimate D2E/DX2 ! ! D78 D(9,19,21,22) 133.5642 estimate D2E/DX2 ! ! D79 D(9,19,21,23) -100.2492 estimate D2E/DX2 ! ! D80 D(7,20,21,19) -18.5336 estimate D2E/DX2 ! ! D81 D(7,20,21,22) -133.5799 estimate D2E/DX2 ! ! D82 D(7,20,21,23) 100.2335 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724299 -0.163551 0.000000 2 6 0 0.504065 -0.794565 0.629789 3 6 0 0.503799 1.810188 0.628875 4 6 0 -0.724453 1.178495 -0.000393 5 1 0 -1.504545 -0.801088 -0.383676 6 1 0 -1.504878 1.815607 -0.384424 7 6 0 1.714630 -0.271159 -0.191612 8 1 0 1.752440 -0.723603 -1.201006 9 6 0 1.714570 1.286443 -0.192013 10 1 0 1.752720 1.738312 -1.201645 11 1 0 0.478117 2.916975 0.617380 12 1 0 0.478648 -1.901375 0.619075 13 6 0 0.603198 1.280385 2.082912 14 1 0 1.521830 1.675379 2.552674 15 1 0 -0.243477 1.667746 2.675374 16 6 0 0.603275 -0.263746 2.083429 17 1 0 1.521846 -0.658326 2.553631 18 1 0 -0.243450 -0.650792 2.676064 19 8 0 2.972196 1.665541 0.407242 20 8 0 2.972488 -0.649871 0.407346 21 6 0 3.591241 0.507930 0.995766 22 1 0 4.646430 0.508034 0.687182 23 1 0 3.414509 0.507968 2.080546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517791 0.000000 3 C 2.408185 2.604753 0.000000 4 C 1.342046 2.408184 1.517767 0.000000 5 H 1.078167 2.249815 3.446370 2.161989 0.000000 6 H 2.161979 3.446372 2.249797 1.078172 2.616695 7 C 2.448810 1.553744 2.543878 2.843798 3.268149 8 H 2.808970 2.217044 3.365660 3.345810 3.358866 9 C 2.843841 2.543870 1.553748 2.448919 3.841513 10 H 3.346141 3.365822 2.217154 2.809411 4.210392 11 H 3.364016 3.711651 1.107145 2.202301 4.330941 12 H 2.202355 1.107154 3.711661 3.364044 2.479757 13 C 2.861070 2.535116 1.550740 2.472488 3.854759 14 H 3.865605 3.291497 2.180725 3.436689 4.890193 15 H 3.277570 3.287280 2.183316 2.762324 4.128344 16 C 2.472482 1.550703 2.535118 2.860985 3.289111 17 H 3.436714 2.180735 3.291605 3.865593 4.219857 18 H 2.762234 2.183275 3.287216 3.277358 3.312847 19 O 4.144333 3.491893 2.482545 3.750812 5.172139 20 O 3.750823 2.482646 3.492190 4.144460 4.548891 21 C 4.479545 3.370621 3.370873 4.479643 5.439065 22 H 5.456004 4.342723 4.342856 5.456066 6.379266 23 H 4.680742 3.503138 3.503621 4.680910 5.655361 6 7 8 9 10 6 H 0.000000 7 C 3.841484 0.000000 8 H 4.210049 1.106802 0.000000 9 C 3.268315 1.557602 2.249397 0.000000 10 H 3.359430 2.249354 2.461915 1.106796 0.000000 11 H 2.479696 3.513920 4.264298 2.200583 2.514500 12 H 4.330975 2.200561 2.514436 3.513908 4.264458 13 C 3.289102 2.969180 4.015077 2.531890 3.509902 14 H 4.219854 3.370058 4.460763 2.778799 3.761939 15 H 3.312908 3.976574 4.972782 3.493029 4.361314 16 C 3.854649 2.531991 3.509923 2.969124 4.015118 17 H 4.890150 2.779105 3.762278 3.370138 4.460860 18 H 4.128064 3.493102 4.361256 3.976504 4.972840 19 O 4.549005 2.385562 3.127663 1.443761 2.020132 20 O 5.172261 1.443738 2.020087 2.385561 3.127316 21 C 5.439244 2.353405 3.118280 2.353465 3.118111 22 H 6.379395 3.158302 3.668428 3.158276 3.668080 23 H 5.655649 2.942674 3.879152 2.942846 3.879184 11 12 13 14 15 11 H 0.000000 12 H 4.818350 0.000000 13 C 2.200422 3.504558 0.000000 14 H 2.525126 4.197643 1.104799 0.000000 15 H 2.513287 4.181920 1.103593 1.769583 0.000000 16 C 3.504561 2.200385 1.544131 2.196392 2.190445 17 H 4.197763 2.525062 2.196381 2.333705 2.922635 18 H 4.181842 2.513282 2.190454 2.922757 2.318538 19 O 2.798334 4.357240 2.927177 2.589698 3.935096 20 O 4.357567 2.798273 3.485247 3.480464 4.567026 21 C 3.954518 3.954097 3.272151 2.840662 4.344113 22 H 4.814842 4.814592 4.346529 3.821764 5.404538 23 H 4.070205 4.069412 2.915494 2.273321 3.883268 16 17 18 19 20 16 C 0.000000 17 H 1.104788 0.000000 18 H 1.103614 1.769553 0.000000 19 O 3.484758 3.480066 4.566545 0.000000 20 O 2.927715 2.590555 3.935650 2.315412 0.000000 21 C 3.272069 2.840685 4.344064 1.438624 1.438609 22 H 4.346522 3.821917 5.404577 2.054568 2.054540 23 H 2.915234 2.272933 3.883044 2.082201 2.082204 21 22 23 21 C 0.000000 22 H 1.099385 0.000000 23 H 1.099082 1.859864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021175 0.671389 -0.658883 2 6 0 0.792811 1.302403 -0.029094 3 6 0 0.793077 -1.302350 -0.030008 4 6 0 2.021329 -0.670657 -0.659276 5 1 0 2.801421 1.308926 -1.042559 6 1 0 2.801754 -1.307769 -1.043307 7 6 0 -0.417754 0.778997 -0.850495 8 1 0 -0.455564 1.231441 -1.859889 9 6 0 -0.417694 -0.778605 -0.850896 10 1 0 -0.455844 -1.230474 -1.860528 11 1 0 0.818759 -2.409137 -0.041503 12 1 0 0.818228 2.409213 -0.039808 13 6 0 0.693678 -0.772547 1.424029 14 1 0 -0.224954 -1.167541 1.893791 15 1 0 1.540353 -1.159908 2.016491 16 6 0 0.693601 0.771584 1.424546 17 1 0 -0.224970 1.166164 1.894748 18 1 0 1.540326 1.158630 2.017181 19 8 0 -1.675320 -1.157703 -0.251641 20 8 0 -1.675612 1.157709 -0.251537 21 6 0 -2.294365 -0.000092 0.336883 22 1 0 -3.349554 -0.000196 0.028299 23 1 0 -2.117633 -0.000130 1.421663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948062 1.1848802 1.0821912 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.819466906045 1.268741325413 -1.245108216205 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.819466906045 1.268741325413 -1.245108216205 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.819466906045 1.268741325413 -1.245108216205 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.819466906045 1.268741325413 -1.245108216205 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.498195365871 2.461184993469 -0.054979484701 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.498195365871 2.461184993469 -0.054979484701 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.498195365871 2.461184993469 -0.054979484701 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.498195365871 2.461184993469 -0.054979484701 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.498697986287 -2.461084820348 -0.056706694387 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.498697986287 -2.461084820348 -0.056706694387 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.498697986287 -2.461084820348 -0.056706694387 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.498697986287 -2.461084820348 -0.056706694387 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.819757899790 -1.267358072324 -1.245850878575 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.819757899790 -1.267358072324 -1.245850878575 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.819757899790 -1.267358072324 -1.245850878575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.819757899790 -1.267358072324 -1.245850878575 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.293918173763 2.473511640995 -1.970150779966 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.293918173763 2.473511640995 -1.970150779966 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.294547405617 -2.471325282302 -1.971564295114 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.294547405617 -2.471325282302 -1.971564295114 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.789440959577 1.472091018880 -1.607202419980 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -0.789440959577 1.472091018880 -1.607202419980 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -0.789440959577 1.472091018880 -1.607202419980 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.789440959577 1.472091018880 -1.607202419980 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.860891496543 2.327086270026 -3.514680640158 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.860891496543 2.327086270026 -3.514680640158 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.789327603956 -1.471350185156 -1.607960200159 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -0.789327603956 -1.471350185156 -1.607960200159 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -0.789327603956 -1.471350185156 -1.607960200159 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.789327603956 -1.471350185156 -1.607960200159 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.861420664033 -2.325258842412 -3.515888175156 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.861420664033 -2.325258842412 -3.515888175156 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.547229912974 -4.552609138247 -0.078429096284 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.547229912974 -4.552609138247 -0.078429096284 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.546226554849 4.552752774153 -0.075226010489 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.546226554849 4.552752774153 -0.075226010489 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.310861107911 -1.459902244183 2.691025022696 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.310861107911 -1.459902244183 2.691025022696 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.310861107911 -1.459902244183 2.691025022696 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.310861107911 -1.459902244183 2.691025022696 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.425101796081 -2.206332711834 3.578746550333 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.425101796081 -2.206332711834 3.578746550333 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.910844974521 -2.191908463935 3.810615946838 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.910844974521 -2.191908463935 3.810615946838 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.310715626703 1.458082459117 2.692002011107 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.310715626703 1.458082459117 2.692002011107 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.310715626703 1.458082459117 2.692002011107 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.310715626703 1.458082459117 2.692002011107 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.425131989828 2.203730613112 3.580555018242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.425131989828 2.203730613112 3.580555018242 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.910793993515 2.189493384754 3.811919857869 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.910793993515 2.189493384754 3.811919857869 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.165896328354 -2.187741560116 -0.475532366397 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.165896328354 -2.187741560116 -0.475532366397 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.165896328354 -2.187741560116 -0.475532366397 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.165896328354 -2.187741560116 -0.475532366397 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.166448086841 2.187753004686 -0.475335834879 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.166448086841 2.187753004686 -0.475335834879 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.166448086841 2.187753004686 -0.475335834879 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.166448086841 2.187753004686 -0.475335834879 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.335721821516 -0.000173790593 0.636616816234 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.335721821516 -0.000173790593 0.636616816234 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.335721821516 -0.000173790593 0.636616816234 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.335721821516 -0.000173790593 0.636616816234 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.329740049951 -0.000370303178 0.053477567243 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.329740049951 -0.000370303178 0.053477567243 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.001746742600 -0.000245603357 2.686553930666 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.001746742600 -0.000245603357 2.686553930666 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1359552933 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580169476 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14762 -10.27742 -10.24071 -10.24054 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18386 Alpha occ. eigenvalues -- -10.18367 -1.06640 -0.98004 -0.86154 -0.74916 Alpha occ. eigenvalues -- -0.74811 -0.74032 -0.63809 -0.61420 -0.59071 Alpha occ. eigenvalues -- -0.58675 -0.52512 -0.50805 -0.49503 -0.47925 Alpha occ. eigenvalues -- -0.44841 -0.43072 -0.42884 -0.40658 -0.40356 Alpha occ. eigenvalues -- -0.39715 -0.38517 -0.37262 -0.35263 -0.32933 Alpha occ. eigenvalues -- -0.32197 -0.30265 -0.30190 -0.26085 -0.25982 Alpha occ. eigenvalues -- -0.23698 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09618 0.10963 0.12295 Alpha virt. eigenvalues -- 0.13058 0.13837 0.14127 0.15496 0.17104 Alpha virt. eigenvalues -- 0.17110 0.17181 0.19825 0.20076 0.21003 Alpha virt. eigenvalues -- 0.21296 0.22477 0.22573 0.24147 0.24400 Alpha virt. eigenvalues -- 0.25302 0.27977 0.31421 0.34449 0.39523 Alpha virt. eigenvalues -- 0.42255 0.48624 0.49997 0.51480 0.53129 Alpha virt. eigenvalues -- 0.54809 0.55663 0.56266 0.59282 0.59884 Alpha virt. eigenvalues -- 0.60434 0.62275 0.63956 0.64068 0.66155 Alpha virt. eigenvalues -- 0.67635 0.67880 0.71030 0.71288 0.76818 Alpha virt. eigenvalues -- 0.79120 0.80528 0.80981 0.82927 0.83011 Alpha virt. eigenvalues -- 0.83962 0.84420 0.85293 0.85981 0.86573 Alpha virt. eigenvalues -- 0.87998 0.89807 0.91348 0.91366 0.93360 Alpha virt. eigenvalues -- 0.93765 0.94215 0.96163 1.03125 1.03656 Alpha virt. eigenvalues -- 1.07405 1.10329 1.11340 1.16173 1.17366 Alpha virt. eigenvalues -- 1.20406 1.22200 1.25965 1.30551 1.33188 Alpha virt. eigenvalues -- 1.37723 1.39368 1.49002 1.49416 1.53745 Alpha virt. eigenvalues -- 1.58194 1.58978 1.63599 1.64045 1.67745 Alpha virt. eigenvalues -- 1.69808 1.71820 1.73132 1.76150 1.77604 Alpha virt. eigenvalues -- 1.79272 1.82332 1.82691 1.86580 1.89710 Alpha virt. eigenvalues -- 1.92387 1.93218 1.96642 1.99085 2.00906 Alpha virt. eigenvalues -- 2.02540 2.04854 2.05058 2.07265 2.10166 Alpha virt. eigenvalues -- 2.11859 2.12476 2.18824 2.19882 2.20263 Alpha virt. eigenvalues -- 2.23608 2.25150 2.30634 2.35096 2.37163 Alpha virt. eigenvalues -- 2.38501 2.40618 2.42822 2.43781 2.44717 Alpha virt. eigenvalues -- 2.47303 2.53462 2.57481 2.60865 2.66167 Alpha virt. eigenvalues -- 2.66686 2.69717 2.69736 2.73111 2.77436 Alpha virt. eigenvalues -- 2.78639 2.82344 2.87193 2.89516 2.91337 Alpha virt. eigenvalues -- 2.99827 3.15184 3.99729 4.17099 4.18465 Alpha virt. eigenvalues -- 4.26441 4.28148 4.41685 4.42834 4.55720 Alpha virt. eigenvalues -- 4.56497 4.70944 5.02843 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14762 -10.27742 -10.24071 -10.24054 1 1 C 1S 0.00003 0.00001 -0.00002 -0.00009 -0.00008 2 2S 0.00014 0.00002 -0.00008 -0.00022 -0.00019 3 2PX -0.00003 0.00000 0.00001 0.00007 0.00009 4 2PY 0.00000 -0.00002 0.00005 0.00001 -0.00004 5 2PZ 0.00000 -0.00001 0.00002 -0.00002 -0.00011 6 3S -0.00114 0.00007 0.00017 0.00057 -0.00049 7 3PX 0.00064 -0.00006 -0.00031 -0.00022 0.00003 8 3PY 0.00022 -0.00019 -0.00027 0.00010 0.00075 9 3PZ -0.00018 0.00005 0.00013 0.00006 -0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 11 4YY 0.00004 0.00001 -0.00002 -0.00005 -0.00014 12 4ZZ 0.00007 0.00003 -0.00003 -0.00011 -0.00011 13 4XY 0.00001 0.00001 0.00000 -0.00001 0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00005 0.00007 15 4YZ -0.00001 0.00000 0.00000 0.00006 0.00003 16 2 C 1S 0.00001 0.00000 0.00006 0.00129 0.00123 17 2S 0.00004 0.00003 0.00022 -0.00023 -0.00062 18 2PX -0.00005 -0.00003 0.00000 0.00007 -0.00024 19 2PY -0.00001 0.00001 -0.00004 0.00006 0.00006 20 2PZ 0.00001 0.00001 0.00002 0.00000 -0.00026 21 3S 0.00050 -0.00012 -0.00142 0.00330 0.00737 22 3PX 0.00028 0.00017 0.00033 -0.00179 -0.00265 23 3PY -0.00020 0.00006 0.00080 -0.00065 -0.00253 24 3PZ -0.00012 -0.00023 -0.00060 -0.00052 -0.00021 25 4XX 0.00001 -0.00002 0.00002 -0.00022 -0.00013 26 4YY 0.00003 0.00000 0.00004 -0.00012 -0.00024 27 4ZZ 0.00002 0.00001 0.00004 -0.00023 -0.00027 28 4XY -0.00003 -0.00001 -0.00003 0.00001 0.00006 29 4XZ -0.00001 0.00001 0.00004 -0.00006 -0.00007 30 4YZ -0.00001 0.00001 0.00003 -0.00004 -0.00001 31 3 C 1S 0.00000 0.00001 0.00006 0.00129 -0.00122 32 2S 0.00000 0.00005 0.00022 -0.00023 0.00062 33 2PX 0.00000 -0.00006 0.00000 0.00007 0.00024 34 2PY -0.00001 0.00000 0.00004 -0.00006 0.00006 35 2PZ 0.00000 0.00002 0.00002 0.00000 0.00026 36 3S -0.00037 0.00035 -0.00141 0.00333 -0.00735 37 3PX -0.00002 0.00033 0.00033 -0.00180 0.00264 38 3PY -0.00017 0.00014 -0.00080 0.00066 -0.00253 39 3PZ -0.00013 -0.00023 -0.00060 -0.00052 0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00022 0.00013 41 4YY -0.00001 0.00003 0.00004 -0.00013 0.00024 42 4ZZ 0.00000 0.00002 0.00004 -0.00023 0.00027 43 4XY -0.00001 0.00003 0.00003 -0.00001 0.00006 44 4XZ 0.00002 -0.00001 0.00004 -0.00006 0.00007 45 4YZ -0.00001 0.00000 -0.00003 0.00004 -0.00001 46 4 C 1S -0.00001 0.00003 -0.00002 -0.00009 0.00008 47 2S -0.00006 0.00013 -0.00008 -0.00022 0.00019 48 2PX 0.00002 -0.00003 0.00001 0.00007 -0.00009 49 2PY 0.00002 0.00001 -0.00005 -0.00001 -0.00004 50 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 51 3S 0.00069 -0.00091 0.00017 0.00057 0.00049 52 3PX -0.00040 0.00050 -0.00030 -0.00022 -0.00003 53 3PY 0.00028 -0.00008 0.00027 -0.00010 0.00075 54 3PZ 0.00014 -0.00013 0.00013 0.00006 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 56 4YY -0.00002 0.00004 -0.00002 -0.00006 0.00014 57 4ZZ -0.00002 0.00007 -0.00003 -0.00011 0.00011 58 4XY -0.00001 -0.00001 0.00000 0.00001 0.00004 59 4XZ -0.00001 0.00001 -0.00002 0.00005 -0.00007 60 4YZ 0.00000 0.00001 0.00000 -0.00006 0.00003 61 5 H 1S -0.00001 0.00002 0.00003 0.00001 -0.00002 62 2S -0.00017 0.00005 0.00016 -0.00001 -0.00013 63 6 H 1S 0.00002 0.00000 0.00003 0.00001 0.00002 64 2S 0.00013 -0.00011 0.00016 -0.00001 0.00013 65 7 C 1S 0.00001 0.00000 -0.00018 0.70046 0.70438 66 2S 0.00015 0.00009 -0.00041 0.03493 0.03663 67 2PX -0.00030 -0.00006 0.00003 -0.00036 -0.00026 68 2PY 0.00012 0.00003 0.00015 -0.00010 0.00002 69 2PZ 0.00012 0.00002 -0.00002 0.00042 0.00053 70 3S -0.00201 -0.00030 0.00131 -0.01051 -0.02668 71 3PX 0.00138 -0.00001 -0.00063 -0.00027 -0.00017 72 3PY -0.00038 -0.00020 -0.00045 -0.00073 0.00519 73 3PZ -0.00048 0.00008 0.00087 -0.00157 -0.00538 74 4XX 0.00023 0.00003 0.00007 -0.00614 -0.00589 75 4YY 0.00009 -0.00003 -0.00008 -0.00638 -0.00578 76 4ZZ 0.00006 0.00001 -0.00006 -0.00606 -0.00567 77 4XY -0.00009 -0.00004 0.00003 -0.00005 0.00001 78 4XZ -0.00010 -0.00002 -0.00013 -0.00005 -0.00002 79 4YZ 0.00005 0.00003 -0.00002 -0.00012 0.00002 80 8 H 1S 0.00011 0.00003 0.00004 -0.00019 0.00010 81 2S 0.00004 0.00007 0.00021 0.00147 0.00075 82 9 C 1S -0.00001 0.00000 -0.00018 0.70400 -0.70084 83 2S -0.00001 0.00017 -0.00041 0.03512 -0.03645 84 2PX 0.00012 -0.00028 0.00003 -0.00036 0.00026 85 2PY 0.00004 -0.00012 -0.00015 0.00010 0.00002 86 2PZ -0.00005 0.00012 -0.00002 0.00042 -0.00053 87 3S 0.00087 -0.00184 0.00131 -0.01065 0.02663 88 3PX -0.00077 0.00114 -0.00063 -0.00028 0.00017 89 3PY -0.00004 0.00043 0.00045 0.00071 0.00519 90 3PZ 0.00034 -0.00036 0.00087 -0.00160 0.00538 91 4XX -0.00011 0.00021 0.00007 -0.00617 0.00586 92 4YY -0.00007 0.00006 -0.00008 -0.00641 0.00575 93 4ZZ -0.00003 0.00006 -0.00006 -0.00609 0.00564 94 4XY -0.00002 0.00009 -0.00003 0.00005 0.00001 95 4XZ 0.00004 -0.00009 -0.00013 -0.00005 0.00002 96 4YZ 0.00000 -0.00006 0.00001 0.00012 0.00002 97 10 H 1S -0.00004 0.00011 0.00004 -0.00019 -0.00010 98 2S 0.00004 0.00007 0.00021 0.00147 -0.00074 99 11 H 1S -0.00001 0.00002 0.00001 -0.00014 0.00010 100 2S -0.00002 0.00003 -0.00023 0.00015 -0.00026 101 12 H 1S 0.00002 0.00001 0.00001 -0.00014 -0.00010 102 2S 0.00004 0.00000 -0.00023 0.00015 0.00026 103 13 C 1S -0.00001 -0.00001 -0.00006 -0.00010 0.00017 104 2S -0.00005 -0.00005 -0.00014 -0.00021 0.00045 105 2PX 0.00004 -0.00003 0.00011 0.00012 -0.00014 106 2PY -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 107 2PZ 0.00002 -0.00003 0.00000 0.00015 -0.00027 108 3S 0.00034 0.00025 0.00111 0.00006 -0.00066 109 3PX -0.00022 0.00003 -0.00034 -0.00053 0.00152 110 3PY 0.00009 -0.00008 -0.00011 0.00016 -0.00105 111 3PZ -0.00024 0.00008 -0.00055 -0.00021 0.00027 112 4XX -0.00004 0.00000 -0.00009 -0.00006 0.00011 113 4YY -0.00002 0.00000 -0.00007 -0.00010 0.00014 114 4ZZ -0.00002 -0.00001 -0.00001 -0.00006 0.00016 115 4XY -0.00001 0.00001 0.00005 -0.00002 0.00009 116 4XZ -0.00001 0.00003 -0.00002 0.00005 -0.00006 117 4YZ -0.00001 0.00000 0.00002 0.00001 0.00008 118 14 H 1S -0.00006 0.00006 -0.00009 -0.00002 0.00017 119 2S 0.00000 -0.00020 -0.00021 -0.00038 0.00045 120 15 H 1S 0.00002 -0.00003 0.00000 0.00003 -0.00008 121 2S 0.00013 -0.00008 0.00018 0.00047 -0.00094 122 16 C 1S 0.00000 -0.00002 -0.00006 -0.00010 -0.00017 123 2S -0.00001 -0.00007 -0.00014 -0.00021 -0.00045 124 2PX -0.00005 0.00002 0.00011 0.00012 0.00014 125 2PY 0.00001 0.00003 0.00005 0.00005 -0.00005 126 2PZ -0.00004 0.00000 0.00000 0.00015 0.00027 127 3S 0.00002 0.00042 0.00111 0.00005 0.00066 128 3PX 0.00015 -0.00017 -0.00034 -0.00052 -0.00153 129 3PY 0.00012 -0.00003 0.00012 -0.00016 -0.00105 130 3PZ 0.00020 -0.00016 -0.00055 -0.00020 -0.00027 131 4XX 0.00002 -0.00003 -0.00009 -0.00006 -0.00011 132 4YY 0.00001 -0.00002 -0.00007 -0.00010 -0.00014 133 4ZZ 0.00000 -0.00002 -0.00001 -0.00006 -0.00016 134 4XY -0.00001 0.00000 -0.00005 0.00002 0.00009 135 4XZ 0.00003 0.00000 -0.00002 0.00005 0.00006 136 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 137 17 H 1S 0.00008 -0.00002 -0.00009 -0.00001 -0.00017 138 2S -0.00017 -0.00011 -0.00021 -0.00038 -0.00045 139 18 H 1S -0.00004 0.00000 0.00000 0.00003 0.00008 140 2S -0.00014 0.00006 0.00018 0.00047 0.00094 141 19 O 1S -0.28685 0.95037 -0.00010 -0.00007 0.00019 142 2S -0.00738 0.02463 -0.00013 -0.00016 0.00071 143 2PX -0.00009 0.00029 0.00009 -0.00008 0.00006 144 2PY -0.00025 0.00076 -0.00002 0.00000 0.00002 145 2PZ 0.00000 0.00006 -0.00006 0.00005 0.00000 146 3S -0.00384 0.01252 0.00191 0.00143 -0.00587 147 3PX -0.00021 0.00033 -0.00062 0.00065 -0.00168 148 3PY -0.00001 0.00044 0.00000 -0.00030 -0.00068 149 3PZ 0.00004 -0.00010 0.00039 -0.00031 0.00014 150 4XX 0.00240 -0.00787 -0.00024 -0.00037 0.00052 151 4YY 0.00235 -0.00794 -0.00052 -0.00006 0.00050 152 4ZZ 0.00238 -0.00785 -0.00009 -0.00021 0.00047 153 4XY -0.00001 0.00000 0.00016 -0.00007 0.00007 154 4XZ 0.00002 0.00004 0.00016 0.00021 -0.00027 155 4YZ 0.00001 -0.00003 -0.00021 0.00002 -0.00009 156 20 O 1S 0.95036 0.28686 -0.00010 -0.00007 -0.00019 157 2S 0.02460 0.00748 -0.00013 -0.00015 -0.00071 158 2PX 0.00030 0.00009 0.00009 -0.00008 -0.00006 159 2PY -0.00077 -0.00022 0.00002 0.00000 0.00002 160 2PZ 0.00005 0.00003 -0.00006 0.00005 0.00000 161 3S 0.01255 0.00373 0.00191 0.00140 0.00587 162 3PX 0.00039 0.00001 -0.00062 0.00064 0.00168 163 3PY -0.00037 -0.00023 0.00000 0.00030 -0.00068 164 3PZ -0.00011 -0.00002 0.00039 -0.00031 -0.00015 165 4XX -0.00788 -0.00236 -0.00024 -0.00037 -0.00052 166 4YY -0.00791 -0.00243 -0.00052 -0.00006 -0.00050 167 4ZZ -0.00786 -0.00236 -0.00009 -0.00021 -0.00047 168 4XY -0.00001 0.00001 -0.00016 0.00007 0.00007 169 4XZ 0.00003 0.00004 0.00016 0.00021 0.00027 170 4YZ 0.00003 0.00000 0.00021 -0.00002 -0.00009 171 21 C 1S 0.00001 0.00002 0.99308 0.00006 0.00000 172 2S 0.00015 0.00029 0.04860 -0.00066 0.00000 173 2PX 0.00008 0.00015 0.00073 -0.00005 0.00000 174 2PY 0.00036 -0.00019 0.00000 0.00000 -0.00017 175 2PZ -0.00009 -0.00018 -0.00049 -0.00005 0.00000 176 3S -0.00139 -0.00259 -0.01443 0.00259 0.00001 177 3PX -0.00026 -0.00048 -0.00109 0.00150 0.00000 178 3PY -0.00098 0.00052 0.00000 0.00000 0.00002 179 3PZ 0.00032 0.00059 0.00011 -0.00037 0.00000 180 4XX 0.00006 0.00011 -0.00869 0.00004 0.00000 181 4YY 0.00020 0.00037 -0.00875 -0.00006 0.00000 182 4ZZ 0.00005 0.00010 -0.00872 -0.00012 0.00000 183 4XY 0.00013 -0.00007 0.00000 0.00000 -0.00002 184 4XZ -0.00005 -0.00009 0.00002 -0.00020 0.00000 185 4YZ -0.00015 0.00008 0.00000 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0.00006 -0.00009 -0.00006 -0.00001 -0.00003 16 2 C 1S -0.68194 0.72227 -0.01005 -0.00929 -0.00689 17 2S -0.03703 0.03659 -0.00042 -0.00036 -0.00042 18 2PX 0.00001 0.00001 -0.00007 0.00013 0.00001 19 2PY 0.00085 -0.00026 0.00000 0.00001 -0.00001 20 2PZ -0.00014 -0.00001 0.00002 -0.00011 -0.00005 21 3S 0.03091 -0.01573 0.00090 0.00283 0.00225 22 3PX -0.00093 0.00042 0.00083 0.00038 -0.00009 23 3PY -0.01051 0.00170 0.00006 -0.00084 0.00020 24 3PZ 0.00026 -0.00012 -0.00042 -0.00027 0.00155 25 4XX 0.00562 -0.00645 -0.00006 -0.00008 -0.00009 26 4YY 0.00535 -0.00618 0.00013 -0.00003 0.00000 27 4ZZ 0.00552 -0.00644 0.00000 0.00000 -0.00020 28 4XY 0.00000 -0.00002 0.00003 0.00008 0.00001 29 4XZ 0.00001 -0.00001 0.00006 0.00010 0.00001 30 4YZ 0.00003 0.00001 -0.00002 -0.00004 0.00003 31 3 C 1S 0.72278 0.68140 -0.01006 0.00928 -0.00671 32 2S 0.03910 0.03438 -0.00042 0.00036 -0.00042 33 2PX -0.00001 0.00001 -0.00007 -0.00013 0.00001 34 2PY 0.00086 0.00021 0.00000 0.00001 0.00001 35 2PZ 0.00014 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0.27945 131 4XX 0.00531 132 4YY -0.00238 133 4ZZ -0.00164 134 4XY 0.00691 135 4XZ 0.00982 136 4YZ 0.00721 137 17 H 1S 0.52740 138 2S 0.32446 139 18 H 1S 0.52873 140 2S 0.33075 141 19 O 1S 1.99238 142 2S 0.89468 143 2PX 0.89272 144 2PY 0.95064 145 2PZ 1.05827 146 3S 1.02984 147 3PX 0.49969 148 3PY 0.56965 149 3PZ 0.62473 150 4XX 0.00430 151 4YY -0.00295 152 4ZZ -0.01009 153 4XY 0.00719 154 4XZ 0.00335 155 4YZ 0.00529 156 20 O 1S 1.99238 157 2S 0.89468 158 2PX 0.89268 159 2PY 0.95062 160 2PZ 1.05832 161 3S 1.02983 162 3PX 0.49965 163 3PY 0.56962 164 3PZ 0.62479 165 4XX 0.00430 166 4YY -0.00295 167 4ZZ -0.01009 168 4XY 0.00718 169 4XZ 0.00335 170 4YZ 0.00529 171 21 C 1S 1.99201 172 2S 0.71125 173 2PX 0.71559 174 2PY 0.52810 175 2PZ 0.72093 176 3S 0.46333 177 3PX 0.24107 178 3PY 0.11152 179 3PZ 0.23790 180 4XX 0.01226 181 4YY 0.00253 182 4ZZ 0.01380 183 4XY 0.01747 184 4XZ 0.00729 185 4YZ 0.01896 186 22 H 1S 0.53887 187 2S 0.31190 188 23 H 1S 0.54214 189 2S 0.32910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984048 0.342975 -0.049400 0.652709 0.367387 -0.047091 2 C 0.342975 5.068232 0.008555 -0.049400 -0.044063 0.005331 3 C -0.049400 0.008555 5.068191 0.343012 0.005331 -0.044065 4 C 0.652709 -0.049400 0.343012 4.983985 -0.047088 0.367388 5 H 0.367387 -0.044063 0.005331 -0.047088 0.592851 -0.006085 6 H -0.047091 0.005331 -0.044065 0.367388 -0.006085 0.592856 7 C -0.036266 0.344418 -0.046627 -0.016829 0.002528 -0.000007 8 H 0.001913 -0.057197 0.003152 0.001161 0.000257 0.000006 9 C -0.016829 -0.046634 0.344425 -0.036262 -0.000007 0.002529 10 H 0.001162 0.003154 -0.057183 0.001913 0.000006 0.000256 11 H 0.006466 -0.000039 0.369549 -0.033904 -0.000115 -0.006160 12 H -0.033898 0.369548 -0.000038 0.006465 -0.006160 -0.000115 13 C -0.034152 -0.039860 0.345112 -0.027288 -0.000178 0.003723 14 H 0.000925 0.001513 -0.033160 0.005232 0.000021 -0.000204 15 H 0.002035 0.001719 -0.030127 -0.004724 -0.000009 0.000541 16 C -0.027284 0.345125 -0.039868 -0.034151 0.003723 -0.000178 17 H 0.005233 -0.033160 0.001515 0.000925 -0.000204 0.000021 18 H -0.004729 -0.030126 0.001719 0.002035 0.000542 -0.000009 19 O 0.000858 -0.001106 -0.046727 0.002648 0.000003 -0.000059 20 O 0.002648 -0.046718 -0.001100 0.000857 -0.000059 0.000003 21 C -0.000136 0.000722 0.000729 -0.000136 0.000001 0.000001 22 H 0.000015 -0.000398 -0.000398 0.000015 0.000000 0.000000 23 H -0.000114 0.002601 0.002599 -0.000114 0.000001 0.000001 7 8 9 10 11 12 1 C -0.036266 0.001913 -0.016829 0.001162 0.006466 -0.033898 2 C 0.344418 -0.057197 -0.046634 0.003154 -0.000039 0.369548 3 C -0.046627 0.003152 0.344425 -0.057183 0.369549 -0.000038 4 C -0.016829 0.001161 -0.036262 0.001913 -0.033904 0.006465 5 H 0.002528 0.000257 -0.000007 0.000006 -0.000115 -0.006160 6 H -0.000007 0.000006 0.002529 0.000256 -0.006160 -0.000115 7 C 4.901052 0.374899 0.326146 -0.034073 0.005106 -0.035570 8 H 0.374899 0.607838 -0.034064 -0.005357 -0.000130 -0.004830 9 C 0.326146 -0.034064 4.901080 0.374895 -0.035568 0.005107 10 H -0.034073 -0.005357 0.374895 0.607840 -0.004830 -0.000130 11 H 0.005106 -0.000130 -0.035568 -0.004830 0.608529 0.000001 12 H -0.035570 -0.004830 0.005107 -0.000130 0.000001 0.608532 13 C -0.024028 0.000035 -0.025010 0.005563 -0.040288 0.005117 14 H 0.002703 -0.000033 -0.010014 0.000240 -0.001191 -0.000133 15 H 0.000180 0.000008 0.004389 -0.000132 -0.002431 -0.000147 16 C -0.025006 0.005564 -0.024027 0.000034 0.005117 -0.040295 17 H -0.010005 0.000240 0.002702 -0.000033 -0.000133 -0.001193 18 H 0.004389 -0.000132 0.000179 0.000008 -0.000147 -0.002430 19 O -0.031256 0.002537 0.219273 -0.044320 0.000922 -0.000068 20 O 0.219282 -0.044319 -0.031262 0.002536 -0.000068 0.000922 21 C -0.053694 0.005787 -0.053701 0.005784 -0.000360 -0.000361 22 H 0.002746 0.000195 0.002742 0.000196 -0.000002 -0.000002 23 H 0.002385 -0.000563 0.002393 -0.000563 0.000075 0.000075 13 14 15 16 17 18 1 C -0.034152 0.000925 0.002035 -0.027284 0.005233 -0.004729 2 C -0.039860 0.001513 0.001719 0.345125 -0.033160 -0.030126 3 C 0.345112 -0.033160 -0.030127 -0.039868 0.001515 0.001719 4 C -0.027288 0.005232 -0.004724 -0.034151 0.000925 0.002035 5 H -0.000178 0.000021 -0.000009 0.003723 -0.000204 0.000542 6 H 0.003723 -0.000204 0.000541 -0.000178 0.000021 -0.000009 7 C -0.024028 0.002703 0.000180 -0.025006 -0.010005 0.004389 8 H 0.000035 -0.000033 0.000008 0.005564 0.000240 -0.000132 9 C -0.025010 -0.010014 0.004389 -0.024027 0.002702 0.000179 10 H 0.005563 0.000240 -0.000132 0.000034 -0.000033 0.000008 11 H -0.040288 -0.001191 -0.002431 0.005117 -0.000133 -0.000147 12 H 0.005117 -0.000133 -0.000147 -0.040295 -0.001193 -0.002430 13 C 5.092654 0.360273 0.368140 0.356034 -0.034283 -0.031220 14 H 0.360273 0.592720 -0.035500 -0.034277 -0.010893 0.004335 15 H 0.368140 -0.035500 0.593563 -0.031220 0.004335 -0.011333 16 C 0.356034 -0.034277 -0.031220 5.092622 0.360277 0.368144 17 H -0.034283 -0.010893 0.004335 0.360277 0.592759 -0.035507 18 H -0.031220 0.004335 -0.011333 0.368144 -0.035507 0.593568 19 O -0.002137 0.010289 0.000184 0.000941 -0.000406 -0.000019 20 O 0.000938 -0.000405 -0.000019 -0.002124 0.010270 0.000183 21 C 0.000528 -0.000879 0.000028 0.000531 -0.000877 0.000028 22 H 0.000144 0.000142 -0.000002 0.000144 0.000142 -0.000002 23 H -0.001002 0.000132 0.000003 -0.001004 0.000134 0.000004 19 20 21 22 23 1 C 0.000858 0.002648 -0.000136 0.000015 -0.000114 2 C -0.001106 -0.046718 0.000722 -0.000398 0.002601 3 C -0.046727 -0.001100 0.000729 -0.000398 0.002599 4 C 0.002648 0.000857 -0.000136 0.000015 -0.000114 5 H 0.000003 -0.000059 0.000001 0.000000 0.000001 6 H -0.000059 0.000003 0.000001 0.000000 0.000001 7 C -0.031256 0.219282 -0.053694 0.002746 0.002385 8 H 0.002537 -0.044319 0.005787 0.000195 -0.000563 9 C 0.219273 -0.031262 -0.053701 0.002742 0.002393 10 H -0.044320 0.002536 0.005784 0.000196 -0.000563 11 H 0.000922 -0.000068 -0.000360 -0.000002 0.000075 12 H -0.000068 0.000922 -0.000361 -0.000002 0.000075 13 C -0.002137 0.000938 0.000528 0.000144 -0.001002 14 H 0.010289 -0.000405 -0.000879 0.000142 0.000132 15 H 0.000184 -0.000019 0.000028 -0.000002 0.000003 16 C 0.000941 -0.002124 0.000531 0.000144 -0.001004 17 H -0.000406 0.010270 -0.000877 0.000142 0.000134 18 H -0.000019 0.000183 0.000028 -0.000002 0.000004 19 O 8.286398 -0.046072 0.254739 -0.034329 -0.052620 20 O -0.046072 8.286354 0.254754 -0.034332 -0.052613 21 C 0.254739 0.254754 4.661083 0.371811 0.347625 22 H -0.034329 -0.034332 0.371811 0.604419 -0.062469 23 H -0.052620 -0.052613 0.347625 -0.062469 0.684273 Mulliken charges: 1 1 C -0.118473 2 C -0.145193 3 C -0.145195 4 C -0.118449 5 H 0.131319 6 H 0.131319 7 C 0.127526 8 H 0.143034 9 C 0.127519 10 H 0.143034 11 H 0.129603 12 H 0.129602 13 C -0.278817 14 H 0.148164 15 H 0.140519 16 C -0.278822 17 H 0.148143 18 H 0.140521 19 O -0.519673 20 O -0.519657 21 C 0.205994 22 H 0.149222 23 H 0.128762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012845 2 C -0.015591 3 C -0.015593 4 C 0.012870 7 C 0.270560 9 C 0.270552 13 C 0.009866 16 C 0.009842 19 O -0.519673 20 O -0.519657 21 C 0.483978 Electronic spatial extent (au): = 1324.6515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3632 Y= 0.0001 Z= 0.1197 Tot= 1.3685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5434 YY= -66.7327 ZZ= -63.3260 XY= 0.0008 XZ= -2.0324 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3239 YY= -1.8653 ZZ= 1.5414 XY= 0.0008 XZ= -2.0324 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2981 YYY= 0.0038 ZZZ= -2.7001 XYY= 9.5751 XXY= -0.0041 XXZ= 1.7944 XZZ= -6.5500 YZZ= -0.0011 YYZ= -2.7118 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7059 YYYY= -450.9211 ZZZZ= -383.5403 XXXY= 0.0087 XXXZ= -15.5781 YYYX= 0.0025 YYYZ= 0.0006 ZZZX= 8.5383 ZZZY= 0.0037 XXYY= -233.9694 XXZZ= -209.4065 YYZZ= -136.5711 XXYZ= 0.0013 YYXZ= -4.0934 ZZXY= -0.0030 N-N= 6.751359552933D+02 E-N=-2.515436424829D+03 KE= 4.958034950712D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147628 29.026804 2 O -19.147621 29.026778 3 O -10.277420 15.889687 4 O -10.240715 15.887570 5 O -10.240536 15.896268 6 O -10.193960 15.895410 7 O -10.193932 15.886190 8 O -10.185456 15.874847 9 O -10.184630 15.888812 10 O -10.183860 15.882922 11 O -10.183665 15.889397 12 O -1.066400 2.259671 13 O -0.980041 2.722387 14 O -0.861540 1.371595 15 O -0.749160 1.541495 16 O -0.748113 1.508418 17 O -0.740323 1.544764 18 O -0.638095 1.724012 19 O -0.614197 1.554593 20 O -0.590711 1.503578 21 O -0.586752 1.470972 22 O -0.525118 0.984660 23 O -0.508053 1.065315 24 O -0.495035 1.515959 25 O -0.479247 1.456321 26 O -0.448413 1.108773 27 O -0.430721 1.554900 28 O -0.428836 1.401327 29 O -0.406581 1.371334 30 O -0.403557 1.311266 31 O -0.397147 1.177422 32 O -0.385167 1.203615 33 O -0.372621 1.538774 34 O -0.352635 1.601502 35 O -0.329335 2.132385 36 O -0.321970 1.648261 37 O -0.302652 1.509951 38 O -0.301897 1.546345 39 O -0.260845 1.627501 40 O -0.259817 2.131812 41 O -0.236978 1.768154 42 V 0.011859 1.423213 43 V 0.077404 0.945652 44 V 0.096182 1.103751 45 V 0.109633 1.074924 46 V 0.122951 1.952026 47 V 0.130581 1.238300 48 V 0.138374 1.343821 49 V 0.141274 1.025118 50 V 0.154962 1.156850 51 V 0.171042 1.261382 52 V 0.171105 1.662397 53 V 0.171810 1.354000 54 V 0.198250 2.054254 55 V 0.200761 1.223610 56 V 0.210027 1.421985 57 V 0.212961 1.702147 58 V 0.224766 1.709563 59 V 0.225734 1.204694 60 V 0.241470 1.600616 61 V 0.244002 1.641468 62 V 0.253023 1.648786 63 V 0.279772 1.702684 64 V 0.314210 2.572185 65 V 0.344486 1.867466 66 V 0.395228 2.123243 67 V 0.422553 2.116410 68 V 0.486241 1.664083 69 V 0.499966 1.952843 70 V 0.514800 1.786850 71 V 0.531288 1.877820 72 V 0.548094 2.567736 73 V 0.556631 2.002244 74 V 0.562660 2.261539 75 V 0.592822 2.311805 76 V 0.598841 2.406285 77 V 0.604341 2.359399 78 V 0.622754 2.207106 79 V 0.639557 2.525628 80 V 0.640680 2.277331 81 V 0.661555 2.342132 82 V 0.676350 2.524388 83 V 0.678795 2.648884 84 V 0.710299 2.396054 85 V 0.712876 2.251980 86 V 0.768182 2.261612 87 V 0.791202 2.058614 88 V 0.805279 2.667794 89 V 0.809813 2.234508 90 V 0.829270 2.505325 91 V 0.830112 2.669623 92 V 0.839624 2.729330 93 V 0.844196 2.728832 94 V 0.852928 2.491483 95 V 0.859812 2.571806 96 V 0.865726 2.696772 97 V 0.879975 2.626057 98 V 0.898071 2.562359 99 V 0.913478 2.659814 100 V 0.913663 2.391639 101 V 0.933599 2.695520 102 V 0.937650 2.785185 103 V 0.942145 2.781165 104 V 0.961626 2.411887 105 V 1.031252 2.555460 106 V 1.036561 2.761359 107 V 1.074045 2.327756 108 V 1.103295 2.818481 109 V 1.113395 3.134065 110 V 1.161733 2.395290 111 V 1.173658 2.571941 112 V 1.204060 2.572471 113 V 1.222001 2.318070 114 V 1.259647 2.509959 115 V 1.305509 2.580286 116 V 1.331878 2.540134 117 V 1.377229 2.967849 118 V 1.393685 2.869512 119 V 1.490019 2.675625 120 V 1.494162 2.633113 121 V 1.537451 2.718232 122 V 1.581937 2.733817 123 V 1.589779 2.702932 124 V 1.635988 2.843527 125 V 1.640447 2.937781 126 V 1.677447 2.901214 127 V 1.698082 2.990642 128 V 1.718197 3.021602 129 V 1.731316 2.966415 130 V 1.761498 3.077218 131 V 1.776042 3.023074 132 V 1.792718 3.070015 133 V 1.823323 3.323768 134 V 1.826907 3.009048 135 V 1.865799 3.321384 136 V 1.897103 3.230333 137 V 1.923867 3.305761 138 V 1.932179 3.384844 139 V 1.966416 3.813439 140 V 1.990847 3.477984 141 V 2.009058 3.688865 142 V 2.025399 3.448694 143 V 2.048541 3.456511 144 V 2.050575 3.711044 145 V 2.072649 3.503335 146 V 2.101657 3.515176 147 V 2.118586 3.566379 148 V 2.124758 3.541710 149 V 2.188239 3.443821 150 V 2.198822 3.723363 151 V 2.202629 3.984718 152 V 2.236082 3.747586 153 V 2.251501 3.643551 154 V 2.306336 3.762378 155 V 2.350958 3.728488 156 V 2.371628 3.810891 157 V 2.385006 3.778552 158 V 2.406181 3.737905 159 V 2.428223 3.970053 160 V 2.437813 3.882826 161 V 2.447167 3.882329 162 V 2.473026 3.927431 163 V 2.534616 3.959043 164 V 2.574807 4.025839 165 V 2.608648 4.255456 166 V 2.661674 4.187918 167 V 2.666862 4.142208 168 V 2.697169 4.223960 169 V 2.697359 4.170090 170 V 2.731108 4.242129 171 V 2.774361 4.458739 172 V 2.786389 4.314484 173 V 2.823438 4.367669 174 V 2.871930 4.586268 175 V 2.895159 4.661577 176 V 2.913371 4.624366 177 V 2.998274 4.599444 178 V 3.151842 5.081237 179 V 3.997291 10.765341 180 V 4.170989 10.159026 181 V 4.184648 10.552248 182 V 4.264409 10.282720 183 V 4.281475 10.292395 184 V 4.416846 10.680965 185 V 4.428335 10.553500 186 V 4.557200 10.557401 187 V 4.564972 10.641459 188 V 4.709440 11.103253 189 V 5.028429 12.111747 Total kinetic energy from orbitals= 4.958034950712D+02 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 0.004573245 0.001288607 0.002562875 2 6 -0.002738808 -0.001836412 -0.004857637 3 6 -0.002734840 0.001826767 -0.004834424 4 6 0.004570871 -0.001291290 0.002539838 5 1 -0.006966803 0.000391863 -0.003533288 6 1 -0.006962316 -0.000396272 -0.003534698 7 6 0.012767786 -0.007430970 0.002784148 8 1 -0.006807546 0.006255807 0.006251866 9 6 0.012773490 0.007422279 0.002791777 10 1 -0.006815286 -0.006243761 0.006251589 11 1 0.000221582 -0.008651732 -0.001000460 12 1 0.000215543 0.008656106 -0.001010001 13 6 0.003390541 0.007575389 0.007586681 14 1 -0.005281050 -0.001219381 -0.002948870 15 1 0.003983928 -0.000773522 -0.004262934 16 6 0.003376794 -0.007563767 0.007607560 17 1 -0.005270195 0.001213377 -0.002950145 18 1 0.003992659 0.000775571 -0.004268932 19 8 0.003203436 -0.013071851 0.004457925 20 8 0.003198701 0.013072665 0.004466196 21 6 -0.018879170 -0.000002544 -0.023642932 22 1 -0.001354934 0.000000030 0.009539381 23 1 0.007542372 0.000003040 0.000004485 ------------------------------------------------------------------- Cartesian Forces: Max 0.023642932 RMS 0.006558209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013096363 RMS 0.003039995 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02727 0.03110 0.03629 Eigenvalues --- 0.03938 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05168 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07766 0.07851 0.07851 0.08373 Eigenvalues --- 0.08433 0.08736 0.09520 0.10109 0.10363 Eigenvalues --- 0.11509 0.11976 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18920 0.20780 0.23746 0.24150 Eigenvalues --- 0.25431 0.25785 0.27146 0.27712 0.27805 Eigenvalues --- 0.29931 0.32903 0.32904 0.32941 0.32942 Eigenvalues --- 0.33157 0.33158 0.33286 0.33288 0.33750 Eigenvalues --- 0.33784 0.36136 0.36216 0.36217 0.36258 Eigenvalues --- 0.39155 0.39351 0.50942 RFO step: Lambda=-7.83338994D-03 EMin= 3.62598658D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02386268 RMS(Int)= 0.00060737 Iteration 2 RMS(Cart)= 0.00054761 RMS(Int)= 0.00029684 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86821 0.00116 0.00000 0.00190 0.00186 2.87007 R2 2.53610 -0.00451 0.00000 -0.01021 -0.01031 2.52579 R3 2.03744 0.00607 0.00000 0.01640 0.01640 2.05384 R4 2.93615 -0.00190 0.00000 -0.00692 -0.00681 2.92934 R5 2.09222 -0.00865 0.00000 -0.02567 -0.02567 2.06654 R6 2.93040 -0.00017 0.00000 0.00120 0.00112 2.93153 R7 2.86816 0.00117 0.00000 0.00193 0.00189 2.87005 R8 2.93616 -0.00190 0.00000 -0.00693 -0.00682 2.92934 R9 2.09220 -0.00864 0.00000 -0.02566 -0.02566 2.06654 R10 2.93047 -0.00018 0.00000 0.00116 0.00109 2.93156 R11 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R12 2.09155 -0.00849 0.00000 -0.02518 -0.02518 2.06638 R13 2.94344 -0.00464 0.00000 -0.01548 -0.01531 2.92813 R14 2.72827 -0.00480 0.00000 -0.01174 -0.01179 2.71648 R15 2.09154 -0.00849 0.00000 -0.02516 -0.02516 2.06638 R16 2.72831 -0.00481 0.00000 -0.01176 -0.01180 2.71651 R17 2.08777 -0.00608 0.00000 -0.01791 -0.01791 2.06985 R18 2.08549 -0.00562 0.00000 -0.01649 -0.01649 2.06900 R19 2.91798 0.00363 0.00000 0.01768 0.01744 2.93543 R20 2.08775 -0.00607 0.00000 -0.01788 -0.01788 2.06986 R21 2.08553 -0.00563 0.00000 -0.01652 -0.01652 2.06901 R22 2.71861 -0.01310 0.00000 -0.03322 -0.03309 2.68552 R23 2.71858 -0.01309 0.00000 -0.03321 -0.03307 2.68550 R24 2.07754 -0.00398 0.00000 -0.01152 -0.01152 2.06602 R25 2.07696 -0.00121 0.00000 -0.00350 -0.00350 2.07346 A1 1.99979 -0.00017 0.00000 -0.00582 -0.00587 1.99392 A2 2.08002 0.00511 0.00000 0.03289 0.03292 2.11294 A3 2.20325 -0.00493 0.00000 -0.02700 -0.02698 2.17627 A4 1.84538 0.00091 0.00000 0.01530 0.01532 1.86070 A5 1.97471 -0.00102 0.00000 -0.01278 -0.01275 1.96196 A6 1.87384 0.00149 0.00000 0.01245 0.01248 1.88633 A7 1.92787 -0.00021 0.00000 -0.01009 -0.01012 1.91774 A8 1.90753 -0.00101 0.00000 -0.00727 -0.00729 1.90024 A9 1.93130 -0.00011 0.00000 0.00326 0.00315 1.93445 A10 1.84551 0.00090 0.00000 0.01523 0.01525 1.86077 A11 1.97468 -0.00101 0.00000 -0.01276 -0.01273 1.96195 A12 1.87384 0.00149 0.00000 0.01249 0.01251 1.88635 A13 1.92791 -0.00021 0.00000 -0.01010 -0.01014 1.91776 A14 1.90739 -0.00100 0.00000 -0.00722 -0.00724 1.90014 A15 1.93131 -0.00012 0.00000 0.00325 0.00314 1.93445 A16 1.99982 -0.00017 0.00000 -0.00582 -0.00588 1.99394 A17 2.20323 -0.00493 0.00000 -0.02699 -0.02697 2.17625 A18 2.08002 0.00511 0.00000 0.03288 0.03291 2.11293 A19 1.95093 -0.00290 0.00000 -0.03694 -0.03834 1.91258 A20 1.91450 0.00027 0.00000 -0.00340 -0.00354 1.91095 A21 1.95102 0.00336 0.00000 0.03600 0.03590 1.98692 A22 1.99166 -0.00099 0.00000 -0.03055 -0.03167 1.95999 A23 1.81456 0.00220 0.00000 0.04214 0.04281 1.85737 A24 1.83636 -0.00156 0.00000 -0.00048 -0.00065 1.83571 A25 1.91450 0.00027 0.00000 -0.00340 -0.00355 1.91096 A26 1.95108 -0.00290 0.00000 -0.03700 -0.03840 1.91268 A27 1.95087 0.00336 0.00000 0.03604 0.03594 1.98681 A28 1.99161 -0.00099 0.00000 -0.03051 -0.03164 1.95997 A29 1.83634 -0.00156 0.00000 -0.00045 -0.00062 1.83572 A30 1.81461 0.00220 0.00000 0.04211 0.04278 1.85739 A31 1.90693 0.00013 0.00000 -0.00070 -0.00064 1.90629 A32 1.91163 -0.00082 0.00000 -0.01315 -0.01311 1.89852 A33 1.91980 -0.00145 0.00000 -0.01043 -0.01045 1.90936 A34 1.85893 -0.00023 0.00000 0.00191 0.00177 1.86070 A35 1.93622 0.00126 0.00000 0.01246 0.01236 1.94858 A36 1.92928 0.00113 0.00000 0.00997 0.00989 1.93918 A37 1.91983 -0.00144 0.00000 -0.01043 -0.01045 1.90938 A38 1.90699 0.00013 0.00000 -0.00071 -0.00065 1.90634 A39 1.91160 -0.00082 0.00000 -0.01316 -0.01312 1.89848 A40 1.93621 0.00126 0.00000 0.01247 0.01237 1.94859 A41 1.92927 0.00113 0.00000 0.00996 0.00988 1.93916 A42 1.85887 -0.00023 0.00000 0.00192 0.00179 1.86066 A43 1.91064 -0.00020 0.00000 -0.00804 -0.00778 1.90286 A44 1.91060 -0.00020 0.00000 -0.00802 -0.00776 1.90284 A45 1.87046 0.00352 0.00000 0.01819 0.01793 1.88839 A46 1.87350 0.00158 0.00000 0.02218 0.02148 1.89498 A47 1.91192 0.00109 0.00000 0.00982 0.00967 1.92159 A48 1.87348 0.00158 0.00000 0.02217 0.02147 1.89495 A49 1.91194 0.00110 0.00000 0.00986 0.00970 1.92164 A50 2.01681 -0.00806 0.00000 -0.07571 -0.07564 1.94117 D1 -1.03121 0.00087 0.00000 0.00305 0.00282 -1.02840 D2 3.13980 0.00112 0.00000 0.01277 0.01266 -3.13073 D3 1.00382 0.00086 0.00000 0.00808 0.00817 1.01198 D4 2.12562 0.00019 0.00000 -0.00154 -0.00176 2.12386 D5 0.01344 0.00044 0.00000 0.00819 0.00809 0.02153 D6 -2.12254 0.00018 0.00000 0.00349 0.00359 -2.11895 D7 0.00011 0.00000 0.00000 -0.00013 -0.00013 -0.00003 D8 -3.12506 -0.00084 0.00000 -0.00559 -0.00539 -3.13045 D9 3.12521 0.00084 0.00000 0.00546 0.00525 3.13046 D10 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D11 -1.25049 0.00279 0.00000 0.07046 0.06996 -1.18053 D12 0.97674 -0.00051 0.00000 -0.00051 -0.00037 0.97637 D13 3.00675 -0.00026 0.00000 0.01827 0.01848 3.02523 D14 0.89181 0.00200 0.00000 0.05872 0.05816 0.94997 D15 3.11904 -0.00130 0.00000 -0.01225 -0.01217 3.10687 D16 -1.13414 -0.00105 0.00000 0.00653 0.00668 -1.12746 D17 3.02061 0.00106 0.00000 0.05149 0.05093 3.07154 D18 -1.03535 -0.00224 0.00000 -0.01948 -0.01939 -1.05474 D19 0.99466 -0.00199 0.00000 -0.00070 -0.00054 0.99411 D20 -0.95509 -0.00015 0.00000 -0.00557 -0.00571 -0.96080 D21 -3.08448 -0.00087 0.00000 -0.01392 -0.01396 -3.09844 D22 1.16868 -0.00020 0.00000 -0.00839 -0.00840 1.16028 D23 1.03866 0.00120 0.00000 0.01525 0.01517 1.05384 D24 -1.09074 0.00048 0.00000 0.00691 0.00693 -1.08381 D25 -3.12076 0.00115 0.00000 0.01244 0.01249 -3.10827 D26 -3.11779 0.00020 0.00000 -0.00004 -0.00020 -3.11798 D27 1.03600 -0.00052 0.00000 -0.00839 -0.00844 1.02756 D28 -0.99403 0.00015 0.00000 -0.00286 -0.00288 -0.99691 D29 1.03099 -0.00087 0.00000 -0.00284 -0.00261 1.02838 D30 -2.12578 -0.00019 0.00000 0.00162 0.00184 -2.12394 D31 -3.13991 -0.00112 0.00000 -0.01262 -0.01251 3.13077 D32 -0.01349 -0.00044 0.00000 -0.00816 -0.00806 -0.02155 D33 -1.00394 -0.00086 0.00000 -0.00791 -0.00800 -1.01194 D34 2.12249 -0.00019 0.00000 -0.00345 -0.00355 2.11894 D35 -0.97641 0.00051 0.00000 0.00044 0.00030 -0.97611 D36 1.25086 -0.00279 0.00000 -0.07054 -0.07004 1.18083 D37 -3.00631 0.00026 0.00000 -0.01838 -0.01860 -3.02492 D38 -3.11877 0.00130 0.00000 0.01220 0.01212 -3.10665 D39 -0.89150 -0.00200 0.00000 -0.05878 -0.05822 -0.94971 D40 1.13451 0.00104 0.00000 -0.00663 -0.00678 1.12773 D41 1.03567 0.00224 0.00000 0.01943 0.01934 1.05501 D42 -3.02024 -0.00106 0.00000 -0.05155 -0.05099 -3.07123 D43 -0.99423 0.00199 0.00000 0.00060 0.00044 -0.99379 D44 3.08432 0.00086 0.00000 0.01395 0.01398 3.09830 D45 -1.16880 0.00019 0.00000 0.00841 0.00841 -1.16039 D46 0.95498 0.00014 0.00000 0.00561 0.00574 0.96072 D47 1.09049 -0.00048 0.00000 -0.00683 -0.00686 1.08363 D48 3.12056 -0.00115 0.00000 -0.01238 -0.01243 3.10813 D49 -1.03885 -0.00120 0.00000 -0.01518 -0.01510 -1.05395 D50 -1.03620 0.00053 0.00000 0.00846 0.00851 -1.02769 D51 0.99387 -0.00014 0.00000 0.00292 0.00294 0.99681 D52 3.11764 -0.00019 0.00000 0.00012 0.00027 3.11792 D53 -0.00020 0.00000 0.00000 0.00003 0.00003 -0.00017 D54 -2.20467 0.00444 0.00000 0.07600 0.07567 -2.12900 D55 2.10078 0.00323 0.00000 0.04068 0.04052 2.14130 D56 2.20410 -0.00443 0.00000 -0.07588 -0.07555 2.12855 D57 -0.00037 0.00000 0.00000 0.00009 0.00009 -0.00028 D58 -1.97811 -0.00121 0.00000 -0.03523 -0.03507 -2.01317 D59 -2.10136 -0.00322 0.00000 -0.04056 -0.04040 -2.14176 D60 1.97735 0.00121 0.00000 0.03541 0.03525 2.01260 D61 -0.00038 0.00000 0.00000 0.00009 0.00009 -0.00029 D62 -1.87985 -0.00144 0.00000 -0.01830 -0.01837 -1.89822 D63 2.29600 -0.00108 0.00000 -0.01882 -0.01965 2.27636 D64 0.19705 -0.00028 0.00000 -0.00351 -0.00337 0.19368 D65 1.88040 0.00144 0.00000 0.01818 0.01825 1.89865 D66 -0.19642 0.00028 0.00000 0.00336 0.00323 -0.19320 D67 -2.29532 0.00108 0.00000 0.01863 0.01946 -2.27586 D68 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D69 2.11205 0.00002 0.00000 0.00028 0.00020 2.11225 D70 -2.11311 0.00124 0.00000 0.01677 0.01681 -2.09630 D71 -2.11176 -0.00002 0.00000 -0.00038 -0.00031 -2.11207 D72 0.00020 0.00000 0.00000 -0.00006 -0.00006 0.00014 D73 2.05823 0.00122 0.00000 0.01644 0.01655 2.07478 D74 2.11332 -0.00124 0.00000 -0.01686 -0.01689 2.09642 D75 -2.05792 -0.00122 0.00000 -0.01653 -0.01664 -2.07456 D76 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00008 D77 0.32321 0.00048 0.00000 -0.00158 -0.00140 0.32182 D78 2.33114 0.00479 0.00000 0.04373 0.04417 2.37530 D79 -1.74968 -0.00346 0.00000 -0.02918 -0.02930 -1.77898 D80 -0.32347 -0.00048 0.00000 0.00163 0.00145 -0.32202 D81 -2.33141 -0.00479 0.00000 -0.04368 -0.04411 -2.37552 D82 1.74941 0.00346 0.00000 0.02921 0.02934 1.77874 Item Value Threshold Converged? Maximum Force 0.013096 0.000450 NO RMS Force 0.003040 0.000300 NO Maximum Displacement 0.134000 0.001800 NO RMS Displacement 0.023902 0.001200 NO Predicted change in Energy=-4.220136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725003 -0.160820 -0.006200 2 6 0 0.503195 -0.784132 0.633870 3 6 0 0.502970 1.799736 0.632994 4 6 0 -0.725101 1.175769 -0.006664 5 1 0 -1.522025 -0.779600 -0.410056 6 1 0 -1.522239 1.794135 -0.410925 7 6 0 1.728548 -0.267113 -0.162458 8 1 0 1.710068 -0.682285 -1.173886 9 6 0 1.728494 1.282389 -0.162858 10 1 0 1.710266 1.697019 -1.174515 11 1 0 0.476944 2.892678 0.606754 12 1 0 0.477380 -1.877098 0.608373 13 6 0 0.599325 1.284986 2.093242 14 1 0 1.504469 1.689217 2.559113 15 1 0 -0.248606 1.679388 2.662628 16 6 0 0.599422 -0.268376 2.093753 17 1 0 1.504555 -0.672196 2.560015 18 1 0 -0.248514 -0.662492 2.663333 19 8 0 2.992942 1.658973 0.407936 20 8 0 2.993180 -0.643298 0.408156 21 6 0 3.608986 0.507949 0.969368 22 1 0 4.666225 0.508013 0.690929 23 1 0 3.485419 0.508075 2.059617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518775 0.000000 3 C 2.400055 2.583868 0.000000 4 C 1.336589 2.400043 1.518767 0.000000 5 H 1.086845 2.278446 3.441152 2.149716 0.000000 6 H 2.149706 3.441140 2.278435 1.086845 2.573735 7 C 2.460818 1.550141 2.531136 2.850714 3.300026 8 H 2.750452 2.175982 3.298837 3.277929 3.322549 9 C 2.850797 2.531135 1.550141 2.460872 3.857301 10 H 3.278271 3.298998 2.176052 2.750744 4.143156 11 H 3.338299 3.677004 1.093567 2.183797 4.302952 12 H 2.183812 1.093568 3.677005 3.338297 2.497863 13 C 2.872605 2.533823 1.551315 2.485083 3.876744 14 H 3.869628 3.290376 2.173742 3.437707 4.906189 15 H 3.276578 3.278719 2.167663 2.757861 4.136376 16 C 2.485050 1.551298 2.533813 2.872571 3.321287 17 H 3.437716 2.173772 3.290446 3.869648 4.241821 18 H 2.757738 2.167621 3.278653 3.276464 3.328853 19 O 4.160080 3.495518 2.504082 3.772164 5.196217 20 O 3.772183 2.504158 3.495728 4.160131 4.590765 21 C 4.492487 3.380528 3.380709 4.492541 5.466979 22 H 5.477104 4.359326 4.359427 5.477128 6.415961 23 H 4.737370 3.549114 3.549457 4.737489 5.729911 6 7 8 9 10 6 H 0.000000 7 C 3.857213 0.000000 8 H 4.142773 1.093479 0.000000 9 C 3.300103 1.549502 2.209629 0.000000 10 H 3.322888 2.209617 2.379303 1.093480 0.000000 11 H 2.497838 3.484606 4.179908 2.179842 2.474591 12 H 4.302952 2.179829 2.474580 3.484600 4.180073 13 C 3.321313 2.961814 3.972157 2.522899 3.475946 14 H 4.241827 3.359225 4.427367 2.761309 3.739304 15 H 3.328969 3.959686 4.912508 3.471297 4.308265 16 C 3.876701 2.522978 3.475963 2.961751 3.972194 17 H 4.906196 2.761544 3.739566 3.359255 4.427438 18 H 4.136236 3.471339 4.308211 3.959606 4.912554 19 O 4.590823 2.373572 3.103129 1.437515 2.037365 20 O 5.196247 1.437501 2.037340 2.373554 3.102869 21 C 5.467078 2.327616 3.100981 2.327647 3.100847 22 H 6.416018 3.155794 3.692318 3.155769 3.692060 23 H 5.730110 2.936857 3.876128 2.936961 3.876127 11 12 13 14 15 11 H 0.000000 12 H 4.769776 0.000000 13 C 2.193011 3.495495 0.000000 14 H 2.513132 4.192721 1.095320 0.000000 15 H 2.495017 4.170805 1.094869 1.756156 0.000000 16 C 3.495487 2.192997 1.553362 2.206318 2.199217 17 H 4.192796 2.513122 2.206328 2.361414 2.934970 18 H 4.170736 2.495005 2.199206 2.935021 2.341880 19 O 2.809236 4.344194 2.951191 2.616110 3.948630 20 O 4.344423 2.809199 3.505473 3.504783 4.581123 21 C 3.953240 3.952938 3.305290 2.889926 4.372689 22 H 4.821182 4.820995 4.371482 3.857727 5.423586 23 H 4.104639 4.104078 2.989023 2.359821 3.959613 16 17 18 19 20 16 C 0.000000 17 H 1.095325 0.000000 18 H 1.094872 1.756138 0.000000 19 O 3.505080 3.504438 4.580726 0.000000 20 O 2.951590 2.616742 3.949022 2.302270 0.000000 21 C 3.305207 2.889902 4.372614 1.421116 1.421107 22 H 4.371451 3.857789 5.423571 2.050530 2.050502 23 H 2.988815 2.359504 3.959413 2.072474 2.072506 21 22 23 21 C 0.000000 22 H 1.093291 0.000000 23 H 1.097229 1.807654 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027551 0.668618 -0.668156 2 6 0 0.799365 1.291954 -0.028086 3 6 0 0.799542 -1.291915 -0.028962 4 6 0 2.027624 -0.667971 -0.668620 5 1 0 2.824585 1.287383 -1.072012 6 1 0 2.824750 -1.286352 -1.072881 7 6 0 -0.425998 0.774957 -0.824414 8 1 0 -0.407509 1.190129 -1.835842 9 6 0 -0.425972 -0.774545 -0.824814 10 1 0 -0.407753 -1.189175 -1.836471 11 1 0 0.825547 -2.384857 -0.055202 12 1 0 0.825201 2.384919 -0.053583 13 6 0 0.703196 -0.777163 1.431286 14 1 0 -0.201956 -1.181377 1.897157 15 1 0 1.551119 -1.171581 2.000672 16 6 0 0.703128 0.776199 1.431797 17 1 0 -0.201997 1.180036 1.898059 18 1 0 1.551072 1.170299 2.001377 19 8 0 -1.690428 -1.151104 -0.254020 20 8 0 -1.690623 1.151166 -0.253800 21 6 0 -2.306450 -0.000069 0.307412 22 1 0 -3.363690 -0.000113 0.028973 23 1 0 -2.182883 -0.000197 1.397661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131046 1.1749759 1.0761161 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8601815237 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_exo_product_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000143 0.000010 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501451 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002339518 -0.003880738 0.000510942 2 6 -0.000842822 -0.000370690 -0.001058233 3 6 -0.000839460 0.000367610 -0.001051598 4 6 0.002332061 0.003880841 0.000507501 5 1 -0.000593623 0.000881681 -0.000154576 6 1 -0.000592468 -0.000881305 -0.000154699 7 6 0.004570633 -0.002773777 0.001405522 8 1 -0.000660681 0.000472557 -0.000635882 9 6 0.004573186 0.002775197 0.001406882 10 1 -0.000665501 -0.000470158 -0.000635022 11 1 0.000147225 0.000326333 0.000211031 12 1 0.000146037 -0.000325873 0.000210728 13 6 -0.000467158 0.000854924 0.001464005 14 1 0.000184926 -0.000448081 -0.000573913 15 1 -0.000097953 -0.000525568 0.000119987 16 6 -0.000467564 -0.000854054 0.001475303 17 1 0.000186006 0.000448600 -0.000577452 18 1 -0.000096672 0.000525655 0.000120257 19 8 -0.002379797 -0.005046905 0.000447503 20 8 -0.002381791 0.005044133 0.000456723 21 6 -0.008433546 0.000000196 -0.007983303 22 1 0.002146718 0.000000477 0.001966598 23 1 0.001892728 -0.000001058 0.002521698 ------------------------------------------------------------------- Cartesian Forces: Max 0.008433546 RMS 0.002204367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005093446 RMS 0.000930957 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6754D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01261 0.01606 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04914 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08188 Eigenvalues --- 0.08428 0.08831 0.09159 0.10046 0.10239 Eigenvalues --- 0.11748 0.12067 0.12162 0.15551 0.15994 Eigenvalues --- 0.16328 0.19020 0.20793 0.23699 0.24192 Eigenvalues --- 0.25245 0.25774 0.27141 0.27760 0.27792 Eigenvalues --- 0.29953 0.32052 0.32904 0.32923 0.32941 Eigenvalues --- 0.33108 0.33158 0.33250 0.33287 0.33750 Eigenvalues --- 0.34373 0.35001 0.36134 0.36216 0.36267 Eigenvalues --- 0.39353 0.39458 0.51661 RFO step: Lambda=-5.92969932D-04 EMin= 3.65449312D-03 Quartic linear search produced a step of 0.10672. Iteration 1 RMS(Cart)= 0.00894670 RMS(Int)= 0.00009048 Iteration 2 RMS(Cart)= 0.00007444 RMS(Int)= 0.00004041 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87007 -0.00170 0.00020 -0.00626 -0.00606 2.86401 R2 2.52579 0.00265 -0.00110 0.00541 0.00431 2.53010 R3 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R4 2.92934 -0.00014 -0.00073 -0.00005 -0.00076 2.92858 R5 2.06654 0.00032 -0.00274 0.00188 -0.00086 2.06568 R6 2.93153 0.00116 0.00012 0.00437 0.00447 2.93600 R7 2.87005 -0.00170 0.00020 -0.00625 -0.00605 2.86400 R8 2.92934 -0.00014 -0.00073 -0.00005 -0.00076 2.92858 R9 2.06654 0.00032 -0.00274 0.00188 -0.00086 2.06568 R10 2.93156 0.00115 0.00012 0.00435 0.00445 2.93601 R11 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R12 2.06638 0.00042 -0.00269 0.00220 -0.00048 2.06589 R13 2.92813 0.00057 -0.00163 0.00642 0.00478 2.93292 R14 2.71648 -0.00509 -0.00126 -0.01353 -0.01480 2.70168 R15 2.06638 0.00042 -0.00269 0.00221 -0.00048 2.06590 R16 2.71651 -0.00509 -0.00126 -0.01354 -0.01482 2.70169 R17 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R18 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R19 2.93543 0.00055 0.00186 0.00092 0.00274 2.93817 R20 2.06986 -0.00026 -0.00191 -0.00029 -0.00220 2.06766 R21 2.06901 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R22 2.68552 -0.00403 -0.00353 -0.01167 -0.01516 2.67036 R23 2.68550 -0.00403 -0.00353 -0.01167 -0.01516 2.67034 R24 2.06602 0.00158 -0.00123 0.00552 0.00429 2.07031 R25 2.07346 0.00229 -0.00037 0.00761 0.00723 2.08070 A1 1.99392 0.00013 -0.00063 0.00298 0.00234 1.99626 A2 2.11294 0.00103 0.00351 0.00497 0.00848 2.12142 A3 2.17627 -0.00116 -0.00288 -0.00802 -0.01090 2.16537 A4 1.86070 -0.00064 0.00164 -0.00653 -0.00491 1.85579 A5 1.96196 0.00033 -0.00136 0.00451 0.00315 1.96511 A6 1.88633 0.00005 0.00133 -0.00060 0.00073 1.88706 A7 1.91774 0.00024 -0.00108 0.00238 0.00130 1.91904 A8 1.90024 0.00006 -0.00078 -0.00002 -0.00079 1.89945 A9 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A10 1.86077 -0.00064 0.00163 -0.00656 -0.00494 1.85583 A11 1.96195 0.00033 -0.00136 0.00451 0.00316 1.96511 A12 1.88635 0.00005 0.00134 -0.00062 0.00071 1.88707 A13 1.91776 0.00024 -0.00108 0.00237 0.00129 1.91905 A14 1.90014 0.00007 -0.00077 0.00003 -0.00074 1.89940 A15 1.93445 -0.00006 0.00033 -0.00010 0.00021 1.93466 A16 1.99394 0.00013 -0.00063 0.00296 0.00233 1.99627 A17 2.17625 -0.00116 -0.00288 -0.00800 -0.01088 2.16537 A18 2.11293 0.00103 0.00351 0.00498 0.00849 2.12142 A19 1.91258 0.00002 -0.00409 0.00253 -0.00173 1.91085 A20 1.91095 0.00027 -0.00038 0.00171 0.00131 1.91227 A21 1.98692 -0.00028 0.00383 -0.00724 -0.00341 1.98351 A22 1.95999 -0.00020 -0.00338 -0.00302 -0.00651 1.95347 A23 1.85737 0.00069 0.00457 0.00825 0.01290 1.87028 A24 1.83571 -0.00052 -0.00007 -0.00253 -0.00264 1.83307 A25 1.91096 0.00027 -0.00038 0.00171 0.00131 1.91227 A26 1.91268 0.00002 -0.00410 0.00249 -0.00178 1.91090 A27 1.98681 -0.00028 0.00384 -0.00721 -0.00338 1.98343 A28 1.95997 -0.00020 -0.00338 -0.00301 -0.00650 1.95347 A29 1.83572 -0.00052 -0.00007 -0.00254 -0.00264 1.83308 A30 1.85739 0.00069 0.00457 0.00825 0.01291 1.87030 A31 1.90629 -0.00025 -0.00007 -0.00452 -0.00459 1.90169 A32 1.89852 0.00036 -0.00140 0.00607 0.00467 1.90319 A33 1.90936 0.00012 -0.00111 0.00218 0.00106 1.91042 A34 1.86070 0.00028 0.00019 0.00475 0.00493 1.86563 A35 1.94858 -0.00018 0.00132 -0.00539 -0.00409 1.94449 A36 1.93918 -0.00030 0.00106 -0.00284 -0.00180 1.93738 A37 1.90938 0.00011 -0.00112 0.00216 0.00104 1.91042 A38 1.90634 -0.00025 -0.00007 -0.00455 -0.00462 1.90172 A39 1.89848 0.00036 -0.00140 0.00609 0.00470 1.90318 A40 1.94859 -0.00018 0.00132 -0.00540 -0.00410 1.94449 A41 1.93916 -0.00030 0.00105 -0.00282 -0.00178 1.93738 A42 1.86066 0.00028 0.00019 0.00476 0.00495 1.86561 A43 1.90286 -0.00003 -0.00083 -0.00117 -0.00196 1.90090 A44 1.90284 -0.00003 -0.00083 -0.00116 -0.00195 1.90089 A45 1.88839 0.00107 0.00191 0.00315 0.00500 1.89338 A46 1.89498 0.00031 0.00229 0.00486 0.00701 1.90199 A47 1.92159 0.00034 0.00103 0.00509 0.00606 1.92765 A48 1.89495 0.00031 0.00229 0.00486 0.00701 1.90196 A49 1.92164 0.00034 0.00104 0.00506 0.00604 1.92769 A50 1.94117 -0.00227 -0.00807 -0.02237 -0.03042 1.91075 D1 -1.02840 -0.00004 0.00030 -0.00064 -0.00038 -1.02877 D2 -3.13073 -0.00010 0.00135 -0.00195 -0.00061 -3.13134 D3 1.01198 -0.00027 0.00087 -0.00434 -0.00347 1.00852 D4 2.12386 0.00013 -0.00019 0.00555 0.00535 2.12921 D5 0.02153 0.00006 0.00086 0.00425 0.00512 0.02665 D6 -2.11895 -0.00011 0.00038 0.00185 0.00226 -2.11668 D7 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00001 D8 -3.13045 0.00015 -0.00057 0.00633 0.00573 -3.12472 D9 3.13046 -0.00015 0.00056 -0.00632 -0.00574 3.12472 D10 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D11 -1.18053 0.00014 0.00747 0.00039 0.00781 -1.17273 D12 0.97637 0.00008 -0.00004 -0.00059 -0.00060 0.97576 D13 3.02523 -0.00057 0.00197 -0.00716 -0.00517 3.02006 D14 0.94997 0.00028 0.00621 0.00321 0.00936 0.95933 D15 3.10687 0.00023 -0.00130 0.00223 0.00095 3.10782 D16 -1.12746 -0.00043 0.00071 -0.00434 -0.00362 -1.13108 D17 3.07154 0.00039 0.00544 0.00457 0.00993 3.08147 D18 -1.05474 0.00034 -0.00207 0.00358 0.00152 -1.05322 D19 0.99411 -0.00032 -0.00006 -0.00299 -0.00305 0.99107 D20 -0.96080 0.00027 -0.00061 0.00471 0.00409 -0.95671 D21 -3.09844 0.00059 -0.00149 0.01292 0.01143 -3.08701 D22 1.16028 0.00019 -0.00090 0.00637 0.00548 1.16576 D23 1.05384 -0.00043 0.00162 -0.00333 -0.00172 1.05211 D24 -1.08381 -0.00011 0.00074 0.00489 0.00562 -1.07819 D25 -3.10827 -0.00051 0.00133 -0.00167 -0.00033 -3.10860 D26 -3.11798 -0.00014 -0.00002 -0.00046 -0.00049 -3.11848 D27 1.02756 0.00018 -0.00090 0.00776 0.00685 1.03441 D28 -0.99691 -0.00022 -0.00031 0.00120 0.00090 -0.99601 D29 1.02838 0.00004 -0.00028 0.00062 0.00038 1.02876 D30 -2.12394 -0.00013 0.00020 -0.00552 -0.00531 -2.12925 D31 3.13077 0.00010 -0.00133 0.00191 0.00059 3.13135 D32 -0.02155 -0.00006 -0.00086 -0.00423 -0.00510 -0.02665 D33 -1.01194 0.00027 -0.00085 0.00429 0.00343 -1.00851 D34 2.11894 0.00011 -0.00038 -0.00185 -0.00226 2.11668 D35 -0.97611 -0.00008 0.00003 0.00046 0.00046 -0.97565 D36 1.18083 -0.00014 -0.00747 -0.00054 -0.00796 1.17287 D37 -3.02492 0.00057 -0.00199 0.00701 0.00502 -3.01990 D38 -3.10665 -0.00023 0.00129 -0.00235 -0.00107 -3.10773 D39 -0.94971 -0.00028 -0.00621 -0.00334 -0.00949 -0.95921 D40 1.12773 0.00043 -0.00072 0.00421 0.00348 1.13121 D41 1.05501 -0.00034 0.00206 -0.00373 -0.00167 1.05334 D42 -3.07123 -0.00039 -0.00544 -0.00472 -0.01009 -3.08133 D43 -0.99379 0.00032 0.00005 0.00283 0.00288 -0.99091 D44 3.09830 -0.00058 0.00149 -0.01283 -0.01133 3.08697 D45 -1.16039 -0.00019 0.00090 -0.00629 -0.00540 -1.16578 D46 0.96072 -0.00027 0.00061 -0.00465 -0.00403 0.95669 D47 1.08363 0.00012 -0.00073 -0.00478 -0.00551 1.07812 D48 3.10813 0.00051 -0.00133 0.00177 0.00043 3.10856 D49 -1.05395 0.00043 -0.00161 0.00340 0.00180 -1.05215 D50 -1.02769 -0.00018 0.00091 -0.00768 -0.00676 -1.03445 D51 0.99681 0.00022 0.00031 -0.00114 -0.00082 0.99598 D52 3.11792 0.00014 0.00003 0.00050 0.00054 3.11846 D53 -0.00017 0.00000 0.00000 0.00009 0.00009 -0.00008 D54 -2.12900 -0.00008 0.00808 -0.00225 0.00579 -2.12321 D55 2.14130 -0.00050 0.00432 -0.00910 -0.00479 2.13651 D56 2.12855 0.00008 -0.00806 0.00247 -0.00555 2.12300 D57 -0.00028 0.00000 0.00001 0.00013 0.00014 -0.00014 D58 -2.01317 -0.00041 -0.00374 -0.00671 -0.01044 -2.02361 D59 -2.14176 0.00050 -0.00431 0.00930 0.00501 -2.13675 D60 2.01260 0.00042 0.00376 0.00697 0.01071 2.02330 D61 -0.00029 0.00000 0.00001 0.00012 0.00013 -0.00016 D62 -1.89822 0.00015 -0.00196 0.01005 0.00806 -1.89016 D63 2.27636 -0.00018 -0.00210 0.00559 0.00338 2.27974 D64 0.19368 -0.00002 -0.00036 0.00637 0.00600 0.19968 D65 1.89865 -0.00016 0.00195 -0.01024 -0.00825 1.89040 D66 -0.19320 0.00002 0.00034 -0.00657 -0.00622 -0.19942 D67 -2.27586 0.00018 0.00208 -0.00581 -0.00361 -2.27948 D68 0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00001 D69 2.11225 -0.00036 0.00002 -0.00780 -0.00778 2.10447 D70 -2.09630 -0.00033 0.00179 -0.00723 -0.00543 -2.10172 D71 -2.11207 0.00036 -0.00003 0.00769 0.00766 -2.10440 D72 0.00014 0.00000 -0.00001 -0.00008 -0.00008 0.00005 D73 2.07478 0.00003 0.00177 0.00049 0.00227 2.07705 D74 2.09642 0.00033 -0.00180 0.00715 0.00534 2.10176 D75 -2.07456 -0.00003 -0.00178 -0.00062 -0.00241 -2.07697 D76 0.00008 0.00000 0.00000 -0.00005 -0.00006 0.00003 D77 0.32182 0.00025 -0.00015 0.01201 0.01191 0.33372 D78 2.37530 0.00137 0.00471 0.02218 0.02699 2.40229 D79 -1.77898 -0.00102 -0.00313 0.00086 -0.00231 -1.78129 D80 -0.32202 -0.00025 0.00016 -0.01193 -0.01182 -0.33384 D81 -2.37552 -0.00137 -0.00471 -0.02210 -0.02690 -2.40242 D82 1.77874 0.00102 0.00313 -0.00076 0.00241 1.78115 Item Value Threshold Converged? Maximum Force 0.005093 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059578 0.001800 NO RMS Displacement 0.008961 0.001200 NO Predicted change in Energy=-3.417759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717186 -0.161931 -0.007240 2 6 0 0.506195 -0.787190 0.632557 3 6 0 0.506018 1.802777 0.631711 4 6 0 -0.717272 1.176937 -0.007679 5 1 0 -1.522402 -0.771278 -0.410905 6 1 0 -1.522571 1.785915 -0.411736 7 6 0 1.728789 -0.268402 -0.166074 8 1 0 1.702171 -0.676912 -1.179754 9 6 0 1.728720 1.283631 -0.166523 10 1 0 1.702206 1.691549 -1.180448 11 1 0 0.480573 2.895300 0.606426 12 1 0 0.480907 -1.879732 0.607980 13 6 0 0.605230 1.285682 2.093443 14 1 0 1.515297 1.685310 2.550884 15 1 0 -0.238559 1.677978 2.668969 16 6 0 0.605326 -0.269129 2.093946 17 1 0 1.515421 -0.668351 2.551696 18 1 0 -0.238431 -0.661156 2.669703 19 8 0 2.985770 1.654543 0.404634 20 8 0 2.985960 -0.638863 0.405091 21 6 0 3.588298 0.507997 0.969634 22 1 0 4.655611 0.508014 0.722456 23 1 0 3.464825 0.508228 2.063746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515569 0.000000 3 C 2.400951 2.589967 0.000000 4 C 1.338869 2.400952 1.515564 0.000000 5 H 1.087484 2.281288 3.439084 2.146246 0.000000 6 H 2.146245 3.439085 2.281280 1.087484 2.557193 7 C 2.453438 1.549737 2.534050 2.845577 3.298950 8 H 2.737386 2.174164 3.295610 3.265612 3.316309 9 C 2.845607 2.534047 1.549738 2.453465 3.853851 10 H 3.265772 3.295690 2.174203 2.737533 4.129868 11 H 3.340340 3.682671 1.093111 2.182825 4.300077 12 H 2.182833 1.093111 3.682671 3.340343 2.506001 13 C 2.873542 2.537872 1.553671 2.485066 3.876812 14 H 3.865266 3.288088 2.171559 3.433519 4.902514 15 H 3.282751 3.283091 2.172647 2.764897 4.139171 16 C 2.485058 1.553664 2.537871 2.873535 3.324705 17 H 3.433533 2.171579 3.288117 3.865283 4.244522 18 H 2.764862 2.172629 3.283076 3.282721 3.339290 19 O 4.145010 3.487449 2.494536 3.756412 5.183949 20 O 3.756430 2.494589 3.487560 4.145050 4.583526 21 C 4.465454 3.360132 3.360223 4.465485 5.446255 22 H 5.463354 4.347791 4.347846 5.463372 6.410066 23 H 4.714586 3.532690 3.532863 4.714649 5.712571 6 7 8 9 10 6 H 0.000000 7 C 3.853818 0.000000 8 H 4.129689 1.093224 0.000000 9 C 3.298987 1.552033 2.207051 0.000000 10 H 3.316476 2.207050 2.368461 1.093226 0.000000 11 H 2.505987 3.487665 4.176534 2.180091 2.476756 12 H 4.300082 2.180081 2.476743 3.487658 4.176613 13 C 3.324710 2.963609 3.971005 2.523823 3.476557 14 H 4.244512 3.353271 4.419579 2.755213 3.736015 15 H 3.339324 3.961858 4.911682 3.473574 4.311005 16 C 3.876802 2.523858 3.476560 2.963579 3.971028 17 H 4.902525 2.755314 3.736131 3.353274 4.419606 18 H 4.139135 3.473592 4.310975 3.961826 4.911717 19 O 4.583543 2.367156 3.097353 1.429675 2.039949 20 O 5.183976 1.429667 2.039925 2.367146 3.097221 21 C 5.446305 2.313094 3.095377 2.313113 3.095318 22 H 6.410098 3.155724 3.707460 3.155718 3.707344 23 H 5.712672 2.930712 3.877087 2.930770 3.877096 11 12 13 14 15 11 H 0.000000 12 H 4.775032 0.000000 13 C 2.194909 3.498843 0.000000 14 H 2.513095 4.189793 1.094155 0.000000 15 H 2.500621 4.174040 1.094124 1.757842 0.000000 16 C 3.498841 2.194907 1.554812 2.203786 2.198641 17 H 4.189820 2.513105 2.203790 2.353662 2.931801 18 H 4.174022 2.500615 2.198641 2.931823 2.339135 19 O 2.802894 4.336680 2.941956 2.601851 3.940059 20 O 4.336797 2.802893 3.496038 3.488417 4.570604 21 C 3.935618 3.935470 3.281224 2.860725 4.347577 22 H 4.810774 4.810675 4.346258 3.819784 5.395427 23 H 4.089946 4.089667 2.963545 2.328838 3.930606 16 17 18 19 20 16 C 0.000000 17 H 1.094160 0.000000 18 H 1.094124 1.757832 0.000000 19 O 3.495827 3.488215 4.570391 0.000000 20 O 2.942168 2.602166 3.940261 2.293406 0.000000 21 C 3.281177 2.860688 4.347529 1.413093 1.413085 22 H 4.346234 3.819784 5.395403 2.050344 2.050313 23 H 2.963433 2.328650 3.930490 2.072724 2.072744 21 22 23 21 C 0.000000 22 H 1.095561 0.000000 23 H 1.101057 1.793608 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020042 0.669580 -0.665915 2 6 0 0.795992 1.294995 -0.027552 3 6 0 0.796089 -1.294971 -0.027917 4 6 0 2.020087 -0.669289 -0.666105 5 1 0 2.825712 1.278827 -1.068825 6 1 0 2.825801 -1.278367 -1.069181 7 6 0 -0.425757 0.776098 -0.827402 8 1 0 -0.398034 1.184419 -1.841129 9 6 0 -0.425736 -0.775936 -0.827563 10 1 0 -0.398144 -1.184042 -1.841383 11 1 0 0.821527 -2.387499 -0.052972 12 1 0 0.821342 2.387532 -0.052304 13 6 0 0.695319 -0.777603 1.433612 14 1 0 -0.215253 -1.177117 1.890146 15 1 0 1.538475 -1.169818 2.010119 16 6 0 0.695272 0.777209 1.433826 17 1 0 -0.215303 1.176544 1.890522 18 1 0 1.538421 1.169317 2.010419 19 8 0 -1.683413 -1.146702 -0.257692 20 8 0 -1.683530 1.146704 -0.257660 21 6 0 -2.286512 -0.000032 0.306447 22 1 0 -3.353559 -0.000061 0.058119 23 1 0 -2.164218 -0.000064 1.400691 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115437 1.1830410 1.0837664 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1242472465 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_exo_product_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 0.000703 0.000007 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850567 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 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 -0.000026075 -0.001071911 0.000235302 2 6 -0.001112049 0.000593840 -0.000411798 3 6 -0.001111593 -0.000595116 -0.000409395 4 6 -0.000027505 0.001071106 0.000233305 5 1 0.000188632 0.000435122 0.000045419 6 1 0.000188751 -0.000435335 0.000045372 7 6 0.000805469 -0.001263394 0.000971593 8 1 0.000138467 -0.000281158 -0.000623853 9 6 0.000806901 0.001265855 0.000975686 10 1 0.000136848 0.000281667 -0.000622432 11 1 0.000149804 0.000604860 0.000172066 12 1 0.000148940 -0.000604941 0.000172478 13 6 -0.000143180 -0.000260809 -0.000116854 14 1 0.000332637 0.000114490 0.000194639 15 1 -0.000317105 -0.000007557 0.000060642 16 6 -0.000141615 0.000260443 -0.000113412 17 1 0.000331899 -0.000113905 0.000192148 18 1 -0.000317344 0.000008061 0.000061228 19 8 -0.000550752 -0.001251346 -0.000656079 20 8 -0.000554447 0.001247947 -0.000650122 21 6 0.000277652 0.000001557 -0.000587652 22 1 0.000832737 0.000001343 0.000007616 23 1 -0.000037074 -0.000000819 0.000824102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265855 RMS 0.000560770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835683 RMS 0.000281817 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 8.4853D-01 2.5487D-01 Trust test= 1.02D+00 RLast= 8.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01127 0.01279 0.01608 Eigenvalues --- 0.01831 0.01970 0.02800 0.03131 0.03617 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08197 Eigenvalues --- 0.08456 0.08762 0.08871 0.10195 0.10268 Eigenvalues --- 0.11829 0.12032 0.12237 0.14976 0.15985 Eigenvalues --- 0.16309 0.19024 0.20789 0.23676 0.24186 Eigenvalues --- 0.25474 0.25784 0.27278 0.27766 0.27803 Eigenvalues --- 0.30065 0.32616 0.32904 0.32939 0.32941 Eigenvalues --- 0.33111 0.33158 0.33253 0.33287 0.33745 Eigenvalues --- 0.34290 0.35725 0.36097 0.36216 0.36760 Eigenvalues --- 0.38184 0.39333 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.63762181D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02828 -0.02828 Iteration 1 RMS(Cart)= 0.00486357 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86401 -0.00029 -0.00017 -0.00111 -0.00128 2.86273 R2 2.53010 0.00053 0.00012 0.00129 0.00141 2.53150 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R4 2.92858 0.00083 -0.00002 0.00295 0.00293 2.93151 R5 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R6 2.93600 0.00016 0.00013 0.00073 0.00085 2.93686 R7 2.86400 -0.00029 -0.00017 -0.00110 -0.00127 2.86273 R8 2.92858 0.00083 -0.00002 0.00295 0.00293 2.93151 R9 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R10 2.93601 0.00016 0.00013 0.00072 0.00085 2.93686 R11 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R12 2.06589 0.00068 -0.00001 0.00187 0.00186 2.06775 R13 2.93292 0.00083 0.00014 0.00306 0.00319 2.93611 R14 2.70168 -0.00041 -0.00042 -0.00193 -0.00235 2.69933 R15 2.06590 0.00068 -0.00001 0.00187 0.00185 2.06775 R16 2.70169 -0.00042 -0.00042 -0.00193 -0.00235 2.69934 R17 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R18 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R19 2.93817 -0.00005 0.00008 -0.00016 -0.00009 2.93808 R20 2.06766 0.00040 -0.00006 0.00097 0.00090 2.06857 R21 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R22 2.67036 -0.00015 -0.00043 -0.00139 -0.00182 2.66854 R23 2.67034 -0.00015 -0.00043 -0.00139 -0.00181 2.66853 R24 2.07031 0.00081 0.00012 0.00257 0.00269 2.07300 R25 2.08070 0.00082 0.00020 0.00281 0.00302 2.08371 A1 1.99626 0.00005 0.00007 0.00038 0.00044 1.99671 A2 2.12142 0.00024 0.00024 0.00223 0.00247 2.12389 A3 2.16537 -0.00029 -0.00031 -0.00259 -0.00290 2.16247 A4 1.85579 0.00005 -0.00014 0.00011 -0.00003 1.85576 A5 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A6 1.88706 -0.00025 0.00002 -0.00167 -0.00165 1.88541 A7 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A8 1.89945 0.00022 -0.00002 0.00138 0.00135 1.90080 A9 1.93467 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A10 1.85583 0.00005 -0.00014 0.00009 -0.00005 1.85578 A11 1.96511 0.00014 0.00009 0.00201 0.00210 1.96720 A12 1.88707 -0.00026 0.00002 -0.00168 -0.00166 1.88541 A13 1.91905 -0.00010 0.00004 -0.00032 -0.00028 1.91877 A14 1.89940 0.00022 -0.00002 0.00140 0.00138 1.90078 A15 1.93466 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A16 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A17 2.16537 -0.00029 -0.00031 -0.00259 -0.00290 2.16247 A18 2.12142 0.00024 0.00024 0.00223 0.00247 2.12389 A19 1.91085 -0.00011 -0.00005 -0.00088 -0.00093 1.90992 A20 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91181 A21 1.98351 0.00070 -0.00010 0.00574 0.00564 1.98915 A22 1.95347 0.00017 -0.00018 -0.00117 -0.00136 1.95211 A23 1.87028 -0.00020 0.00036 -0.00149 -0.00113 1.86915 A24 1.83307 -0.00041 -0.00007 -0.00171 -0.00179 1.83128 A25 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A26 1.91090 -0.00011 -0.00005 -0.00090 -0.00095 1.90995 A27 1.98343 0.00070 -0.00010 0.00577 0.00568 1.98911 A28 1.95347 0.00017 -0.00018 -0.00117 -0.00136 1.95211 A29 1.83308 -0.00041 -0.00007 -0.00171 -0.00179 1.83129 A30 1.87030 -0.00020 0.00036 -0.00150 -0.00113 1.86916 A31 1.90169 0.00003 -0.00013 0.00081 0.00068 1.90237 A32 1.90319 -0.00006 0.00013 -0.00097 -0.00084 1.90236 A33 1.91042 0.00009 0.00003 0.00037 0.00040 1.91081 A34 1.86563 0.00006 0.00014 0.00103 0.00117 1.86679 A35 1.94449 -0.00007 -0.00012 0.00031 0.00020 1.94468 A36 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93579 A37 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A38 1.90172 0.00002 -0.00013 0.00079 0.00066 1.90238 A39 1.90318 -0.00006 0.00013 -0.00096 -0.00082 1.90235 A40 1.94449 -0.00007 -0.00012 0.00031 0.00020 1.94468 A41 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A42 1.86561 0.00006 0.00014 0.00104 0.00118 1.86678 A43 1.90090 0.00084 -0.00006 0.00365 0.00360 1.90450 A44 1.90089 0.00084 -0.00006 0.00366 0.00361 1.90450 A45 1.89338 -0.00081 0.00014 -0.00296 -0.00282 1.89056 A46 1.90199 0.00033 0.00020 0.00257 0.00277 1.90476 A47 1.92765 0.00015 0.00017 0.00036 0.00053 1.92818 A48 1.90196 0.00033 0.00020 0.00259 0.00279 1.90475 A49 1.92769 0.00015 0.00017 0.00035 0.00052 1.92820 A50 1.91075 -0.00014 -0.00086 -0.00283 -0.00369 1.90706 D1 -1.02877 -0.00012 -0.00001 -0.00031 -0.00032 -1.02909 D2 -3.13134 -0.00011 -0.00002 -0.00117 -0.00119 -3.13253 D3 1.00852 0.00004 -0.00010 0.00052 0.00042 1.00894 D4 2.12921 -0.00009 0.00015 -0.00150 -0.00135 2.12786 D5 0.02665 -0.00008 0.00014 -0.00236 -0.00221 0.02443 D6 -2.11668 0.00007 0.00006 -0.00067 -0.00060 -2.11729 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12472 0.00002 0.00016 -0.00128 -0.00112 -3.12584 D9 3.12472 -0.00002 -0.00016 0.00128 0.00111 3.12584 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -1.17273 -0.00005 0.00022 0.00210 0.00232 -1.17041 D12 0.97576 -0.00001 -0.00002 -0.00026 -0.00028 0.97549 D13 3.02006 -0.00018 -0.00015 0.00084 0.00069 3.02075 D14 0.95933 0.00009 0.00026 0.00441 0.00467 0.96400 D15 3.10782 0.00013 0.00003 0.00205 0.00208 3.10989 D16 -1.13108 -0.00004 -0.00010 0.00315 0.00304 -1.12803 D17 3.08147 0.00011 0.00028 0.00331 0.00359 3.08506 D18 -1.05322 0.00015 0.00004 0.00095 0.00100 -1.05223 D19 0.99107 -0.00002 -0.00009 0.00205 0.00196 0.99303 D20 -0.95671 -0.00004 0.00012 -0.00040 -0.00029 -0.95700 D21 -3.08701 -0.00004 0.00032 -0.00151 -0.00119 -3.08820 D22 1.16576 -0.00009 0.00015 -0.00266 -0.00250 1.16325 D23 1.05211 0.00000 -0.00005 -0.00044 -0.00049 1.05162 D24 -1.07819 0.00000 0.00016 -0.00156 -0.00140 -1.07958 D25 -3.10860 -0.00005 -0.00001 -0.00270 -0.00271 -3.11132 D26 -3.11848 -0.00002 -0.00001 -0.00084 -0.00085 -3.11933 D27 1.03441 -0.00001 0.00019 -0.00195 -0.00176 1.03265 D28 -0.99601 -0.00006 0.00003 -0.00310 -0.00307 -0.99908 D29 1.02876 0.00012 0.00001 0.00032 0.00033 1.02909 D30 -2.12925 0.00009 -0.00015 0.00152 0.00137 -2.12788 D31 3.13135 0.00011 0.00002 0.00117 0.00118 3.13254 D32 -0.02665 0.00008 -0.00014 0.00236 0.00222 -0.02443 D33 -1.00851 -0.00004 0.00010 -0.00052 -0.00043 -1.00893 D34 2.11668 -0.00007 -0.00006 0.00067 0.00061 2.11729 D35 -0.97565 0.00001 0.00001 0.00019 0.00021 -0.97544 D36 1.17287 0.00005 -0.00023 -0.00218 -0.00240 1.17046 D37 -3.01990 0.00018 0.00014 -0.00092 -0.00078 -3.02068 D38 -3.10773 -0.00013 -0.00003 -0.00211 -0.00213 -3.10986 D39 -0.95921 -0.00009 -0.00027 -0.00448 -0.00475 -0.96395 D40 1.13121 0.00004 0.00010 -0.00322 -0.00313 1.12808 D41 1.05334 -0.00015 -0.00005 -0.00102 -0.00107 1.05227 D42 -3.08133 -0.00011 -0.00029 -0.00340 -0.00368 -3.08501 D43 -0.99091 0.00002 0.00008 -0.00214 -0.00206 -0.99297 D44 3.08697 0.00004 -0.00032 0.00154 0.00122 3.08819 D45 -1.16578 0.00009 -0.00015 0.00268 0.00252 -1.16326 D46 0.95669 0.00004 -0.00011 0.00041 0.00030 0.95699 D47 1.07812 0.00000 -0.00016 0.00159 0.00144 1.07956 D48 3.10856 0.00005 0.00001 0.00273 0.00274 3.11130 D49 -1.05215 0.00000 0.00005 0.00047 0.00052 -1.05163 D50 -1.03445 0.00001 -0.00019 0.00198 0.00179 -1.03266 D51 0.99598 0.00006 -0.00002 0.00312 0.00310 0.99908 D52 3.11846 0.00002 0.00002 0.00085 0.00087 3.11933 D53 -0.00008 0.00000 0.00000 0.00004 0.00005 -0.00003 D54 -2.12321 0.00013 0.00016 0.00230 0.00247 -2.12074 D55 2.13651 0.00052 -0.00014 0.00565 0.00551 2.14201 D56 2.12300 -0.00013 -0.00016 -0.00219 -0.00234 2.12065 D57 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00006 D58 -2.02361 0.00039 -0.00030 0.00342 0.00312 -2.02048 D59 -2.13675 -0.00052 0.00014 -0.00552 -0.00538 -2.14212 D60 2.02330 -0.00038 0.00030 -0.00326 -0.00295 2.02035 D61 -0.00016 0.00000 0.00000 0.00008 0.00009 -0.00007 D62 -1.89016 0.00006 0.00023 -0.00270 -0.00247 -1.89263 D63 2.27974 -0.00011 0.00010 -0.00414 -0.00404 2.27569 D64 0.19968 0.00000 0.00017 -0.00121 -0.00105 0.19864 D65 1.89040 -0.00006 -0.00023 0.00258 0.00234 1.89274 D66 -0.19942 0.00000 -0.00018 0.00108 0.00090 -0.19851 D67 -2.27948 0.00010 -0.00010 0.00400 0.00390 -2.27557 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.10447 0.00005 -0.00022 0.00142 0.00120 2.10567 D70 -2.10172 0.00005 -0.00015 0.00192 0.00177 -2.09996 D71 -2.10440 -0.00005 0.00022 -0.00146 -0.00125 -2.10565 D72 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00002 D73 2.07705 0.00000 0.00006 0.00046 0.00053 2.07758 D74 2.10176 -0.00005 0.00015 -0.00195 -0.00180 2.09996 D75 -2.07697 0.00000 -0.00007 -0.00052 -0.00059 -2.07756 D76 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D77 0.33372 -0.00016 0.00034 -0.00249 -0.00215 0.33157 D78 2.40229 -0.00004 0.00076 0.00039 0.00115 2.40344 D79 -1.78129 0.00009 -0.00007 -0.00125 -0.00132 -1.78260 D80 -0.33384 0.00016 -0.00033 0.00254 0.00221 -0.33163 D81 -2.40242 0.00004 -0.00076 -0.00032 -0.00108 -2.40350 D82 1.78115 -0.00009 0.00007 0.00132 0.00138 1.78253 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.028035 0.001800 NO RMS Displacement 0.004860 0.001200 NO Predicted change in Energy=-3.114749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716536 -0.162290 -0.006850 2 6 0 0.505168 -0.787896 0.634205 3 6 0 0.505019 1.803475 0.633378 4 6 0 -0.716610 1.177323 -0.007280 5 1 0 -1.521974 -0.768750 -0.413136 6 1 0 -1.522117 1.783432 -0.413952 7 6 0 1.730226 -0.269256 -0.163757 8 1 0 1.702476 -0.676769 -1.178869 9 6 0 1.730153 1.284466 -0.164229 10 1 0 1.702423 1.691355 -1.179592 11 1 0 0.480639 2.896893 0.609952 12 1 0 0.480913 -1.881332 0.611471 13 6 0 0.599969 1.285643 2.095610 14 1 0 1.508456 1.685640 2.557004 15 1 0 -0.247276 1.676433 2.667665 16 6 0 0.600055 -0.269123 2.096105 17 1 0 1.508579 -0.668727 2.557768 18 1 0 -0.247149 -0.659645 2.668404 19 8 0 2.989095 1.652599 0.401416 20 8 0 2.989244 -0.636916 0.402017 21 6 0 3.596238 0.508025 0.963056 22 1 0 4.664248 0.508018 0.712603 23 1 0 3.479661 0.508320 2.059530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514891 0.000000 3 C 2.401317 2.591371 0.000000 4 C 1.339613 2.401319 1.514889 0.000000 5 H 1.087010 2.281796 3.438057 2.144884 0.000000 6 H 2.144884 3.438059 2.281794 1.087010 2.552182 7 C 2.454121 1.551290 2.536291 2.846768 3.299772 8 H 2.736774 2.175577 3.296930 3.265310 3.315401 9 C 2.846780 2.536291 1.551290 2.454132 3.854086 10 H 3.265377 3.296963 2.175594 2.736835 4.127506 11 H 3.342496 3.684951 1.093941 2.184332 4.300478 12 H 2.184333 1.093941 3.684951 3.342497 2.509824 13 C 2.872288 2.538554 1.554120 2.483398 3.875175 14 H 3.865072 3.289699 2.172811 3.432908 4.901965 15 H 3.279351 3.282384 2.172651 2.761290 4.134623 16 C 2.483394 1.554117 2.538556 2.872289 3.323992 17 H 3.432912 2.172816 3.289710 3.865080 4.245059 18 H 2.761281 2.172647 3.282385 3.279349 3.336611 19 O 4.146348 3.490000 2.499440 3.758347 5.184223 20 O 3.758357 2.499468 3.490044 4.146365 4.586169 21 C 4.471025 3.367829 3.367865 4.471037 5.451620 22 H 5.469897 4.357005 4.357025 5.469903 6.416134 23 H 4.725221 3.543915 3.543985 4.725247 5.723752 6 7 8 9 10 6 H 0.000000 7 C 3.854071 0.000000 8 H 4.127431 1.094206 0.000000 9 C 3.299786 1.553722 2.208325 0.000000 10 H 3.315470 2.208323 2.368124 1.094207 0.000000 11 H 2.509823 3.490644 4.178974 2.181871 2.479626 12 H 4.300479 2.181868 2.479618 3.490642 4.179005 13 C 3.323996 2.966468 3.973511 2.526696 3.479506 14 H 4.245058 3.357580 4.424405 2.759565 3.741632 15 H 3.336620 3.963985 4.912730 3.476131 4.313112 16 C 3.875175 2.526710 3.479505 2.966458 3.973523 17 H 4.901972 2.759602 3.741673 3.357578 4.424412 18 H 4.134621 3.476141 4.313101 3.963976 4.912750 19 O 4.586172 2.365945 3.094938 1.428430 2.038777 20 O 5.184233 1.428426 2.038764 2.365936 3.094873 21 C 5.451640 2.314276 3.094820 2.314283 3.094793 22 H 6.416146 3.159216 3.708569 3.159212 3.708517 23 H 5.723793 2.933965 3.879439 2.933988 3.879441 11 12 13 14 15 11 H 0.000000 12 H 4.778225 0.000000 13 C 2.194891 3.499510 0.000000 14 H 2.512877 4.190969 1.094636 0.000000 15 H 2.500713 4.173234 1.094435 1.759240 0.000000 16 C 3.499510 2.194891 1.554766 2.204250 2.197689 17 H 4.190978 2.512883 2.204251 2.354366 2.931702 18 H 4.173232 2.500713 2.197692 2.931709 2.336078 19 O 2.807865 4.338636 2.951758 2.615329 3.951019 20 O 4.338680 2.807876 3.503302 3.497280 4.578188 21 C 3.941869 3.941813 3.296209 2.878591 4.363883 22 H 4.818697 4.818663 4.363001 3.840265 5.413920 23 H 4.098864 4.098755 2.982978 2.349300 3.952768 16 17 18 19 20 16 C 0.000000 17 H 1.094638 0.000000 18 H 1.094436 1.759234 0.000000 19 O 3.503213 3.497190 4.578098 0.000000 20 O 2.951852 2.615463 3.951110 2.289515 0.000000 21 C 3.296191 2.878572 4.363863 1.412130 1.412125 22 H 4.362992 3.840262 5.413910 2.052570 2.052554 23 H 2.982933 2.349222 3.952719 2.073493 2.073506 21 22 23 21 C 0.000000 22 H 1.096983 0.000000 23 H 1.102654 1.793728 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017675 0.669866 -0.672260 2 6 0 0.797479 1.295690 -0.028552 3 6 0 0.797515 -1.295681 -0.028707 4 6 0 2.017691 -0.669747 -0.672343 5 1 0 2.822200 1.276186 -1.080559 6 1 0 2.822232 -1.275996 -1.080714 7 6 0 -0.429438 0.776897 -0.823553 8 1 0 -0.404011 1.184145 -1.838831 9 6 0 -0.429432 -0.776826 -0.823622 10 1 0 -0.404061 -1.183979 -1.838941 11 1 0 0.821795 -2.389106 -0.051906 12 1 0 0.821727 2.389119 -0.051625 13 6 0 0.705959 -0.777465 1.433606 14 1 0 -0.201477 -1.177303 1.897197 15 1 0 1.554505 -1.168144 2.003807 16 6 0 0.705941 0.777301 1.433697 17 1 0 -0.201499 1.177063 1.897351 18 1 0 1.554479 1.167935 2.003940 19 8 0 -1.687082 -1.144758 -0.254980 20 8 0 -1.687133 1.144757 -0.254973 21 6 0 -2.292880 -0.000013 0.307762 22 1 0 -3.361465 -0.000024 0.059772 23 1 0 -2.173775 -0.000028 1.403964 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115912 1.1797066 1.0812324 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7337679366 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_exo_product_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000034 -0.001519 0.000006 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876180 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 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 0.000078211 0.000006022 0.000005570 2 6 -0.000164647 0.000128390 -0.000054965 3 6 -0.000164394 -0.000129296 -0.000054233 4 6 0.000077795 -0.000006382 0.000005508 5 1 0.000060598 0.000054547 0.000022148 6 1 0.000060550 -0.000054608 0.000022123 7 6 0.000174328 -0.000354979 0.000053462 8 1 -0.000000711 -0.000107942 -0.000044938 9 6 0.000174540 0.000356704 0.000055554 10 1 -0.000001261 0.000108632 -0.000044337 11 1 0.000028180 0.000069009 0.000037919 12 1 0.000028011 -0.000068977 0.000038138 13 6 0.000080794 -0.000174890 -0.000142639 14 1 0.000135626 0.000009374 0.000079610 15 1 -0.000027895 0.000072182 0.000015230 16 6 0.000081910 0.000174717 -0.000141318 17 1 0.000135586 -0.000009130 0.000078800 18 1 -0.000028037 -0.000071739 0.000015157 19 8 -0.000259356 0.000252059 -0.000143606 20 8 -0.000260594 -0.000254834 -0.000139657 21 6 0.000054189 0.000001543 0.000593306 22 1 -0.000116278 0.000000532 -0.000266134 23 1 -0.000147145 -0.000000936 0.000009302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593306 RMS 0.000143594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326063 RMS 0.000089365 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.56D-05 DEPred=-3.11D-05 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6582D-02 Trust test= 8.22D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01122 0.01284 0.01609 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04522 0.04927 0.04931 Eigenvalues --- 0.05187 0.05198 0.05732 0.06549 0.06888 Eigenvalues --- 0.07446 0.07644 0.07762 0.07814 0.08125 Eigenvalues --- 0.08172 0.08872 0.09508 0.10261 0.10293 Eigenvalues --- 0.11818 0.11996 0.12223 0.14573 0.15987 Eigenvalues --- 0.16330 0.19028 0.21054 0.23975 0.24199 Eigenvalues --- 0.25490 0.25786 0.27743 0.27805 0.28329 Eigenvalues --- 0.30259 0.32543 0.32904 0.32941 0.32945 Eigenvalues --- 0.33053 0.33148 0.33158 0.33287 0.33477 Eigenvalues --- 0.33881 0.35262 0.36089 0.36216 0.36236 Eigenvalues --- 0.38314 0.39336 0.51066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83516777D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84332 0.16956 -0.01288 Iteration 1 RMS(Cart)= 0.00205906 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R2 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R3 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R4 2.93151 -0.00022 -0.00047 0.00020 -0.00027 2.93125 R5 2.06725 0.00007 -0.00026 0.00050 0.00025 2.06750 R6 2.93686 -0.00003 -0.00008 -0.00003 -0.00010 2.93675 R7 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R8 2.93151 -0.00022 -0.00047 0.00020 -0.00027 2.93125 R9 2.06725 0.00007 -0.00026 0.00050 0.00025 2.06750 R10 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R11 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R12 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06805 R13 2.93611 0.00033 -0.00044 0.00216 0.00173 2.93784 R14 2.69933 -0.00031 0.00018 -0.00078 -0.00060 2.69873 R15 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06805 R16 2.69934 -0.00031 0.00018 -0.00078 -0.00060 2.69874 R17 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R18 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R19 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R20 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R21 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R22 2.66854 0.00023 0.00009 0.00034 0.00043 2.66897 R23 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R24 2.07300 -0.00005 -0.00037 0.00035 -0.00001 2.07299 R25 2.08371 0.00002 -0.00038 0.00055 0.00017 2.08389 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.12389 0.00000 -0.00028 0.00040 0.00013 2.12402 A3 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A4 1.85576 0.00003 -0.00006 0.00049 0.00044 1.85620 A5 1.96720 0.00003 -0.00029 0.00076 0.00047 1.96767 A6 1.88541 0.00005 0.00027 0.00041 0.00068 1.88608 A7 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A8 1.90080 -0.00012 -0.00022 -0.00089 -0.00112 1.89968 A9 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A10 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85621 A11 1.96720 0.00003 -0.00029 0.00076 0.00047 1.96767 A12 1.88541 0.00005 0.00027 0.00040 0.00067 1.88608 A13 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A14 1.90078 -0.00012 -0.00023 -0.00088 -0.00111 1.89967 A15 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A16 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A17 2.16247 -0.00002 0.00031 -0.00056 -0.00024 2.16223 A18 2.12389 0.00000 -0.00028 0.00041 0.00013 2.12402 A19 1.90992 0.00006 0.00012 0.00026 0.00039 1.91031 A20 1.91181 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A21 1.98915 -0.00018 -0.00093 -0.00032 -0.00125 1.98790 A22 1.95211 0.00000 0.00013 0.00083 0.00096 1.95308 A23 1.86915 0.00005 0.00034 -0.00001 0.00033 1.86948 A24 1.83128 0.00009 0.00025 -0.00040 -0.00015 1.83113 A25 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A26 1.90995 0.00006 0.00013 0.00025 0.00038 1.91032 A27 1.98911 -0.00018 -0.00093 -0.00030 -0.00123 1.98788 A28 1.95211 0.00000 0.00013 0.00083 0.00096 1.95307 A29 1.83129 0.00009 0.00025 -0.00040 -0.00016 1.83113 A30 1.86916 0.00005 0.00034 -0.00002 0.00032 1.86949 A31 1.90237 0.00002 -0.00017 0.00038 0.00021 1.90258 A32 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90203 A33 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A34 1.86679 0.00000 -0.00012 0.00008 -0.00004 1.86676 A35 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A36 1.93579 -0.00001 0.00022 0.00017 0.00039 1.93618 A37 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A38 1.90238 0.00002 -0.00016 0.00037 0.00021 1.90259 A39 1.90235 -0.00004 0.00019 -0.00051 -0.00032 1.90203 A40 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A41 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93618 A42 1.86678 0.00000 -0.00012 0.00009 -0.00003 1.86675 A43 1.90450 -0.00019 -0.00059 0.00035 -0.00024 1.90426 A44 1.90450 -0.00019 -0.00059 0.00035 -0.00024 1.90426 A45 1.89056 0.00017 0.00051 -0.00056 -0.00006 1.89051 A46 1.90476 -0.00016 -0.00034 -0.00084 -0.00119 1.90357 A47 1.92818 -0.00003 -0.00001 0.00036 0.00035 1.92853 A48 1.90475 -0.00016 -0.00035 -0.00083 -0.00118 1.90357 A49 1.92820 -0.00003 0.00000 0.00034 0.00034 1.92854 A50 1.90706 0.00022 0.00019 0.00149 0.00167 1.90873 D1 -1.02909 0.00001 0.00005 0.00001 0.00005 -1.02904 D2 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D3 1.00894 -0.00009 -0.00011 -0.00058 -0.00069 1.00825 D4 2.12786 0.00003 0.00028 -0.00050 -0.00022 2.12764 D5 0.02443 -0.00001 0.00041 -0.00107 -0.00066 0.02377 D6 -2.11729 -0.00006 0.00012 -0.00109 -0.00096 -2.11825 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12584 0.00003 0.00025 -0.00053 -0.00028 -3.12612 D9 3.12584 -0.00003 -0.00025 0.00053 0.00028 3.12612 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17041 -0.00006 -0.00026 -0.00128 -0.00155 -1.17195 D12 0.97549 -0.00003 0.00004 -0.00030 -0.00027 0.97522 D13 3.02075 -0.00005 -0.00017 -0.00124 -0.00142 3.01933 D14 0.96400 0.00000 -0.00061 -0.00016 -0.00077 0.96323 D15 3.10989 0.00003 -0.00031 0.00082 0.00051 3.11040 D16 -1.12803 0.00001 -0.00052 -0.00012 -0.00064 -1.12868 D17 3.08506 -0.00008 -0.00043 -0.00158 -0.00201 3.08305 D18 -1.05223 -0.00005 -0.00014 -0.00060 -0.00073 -1.05296 D19 0.99303 -0.00006 -0.00035 -0.00154 -0.00188 0.99115 D20 -0.95700 0.00008 0.00010 0.00055 0.00065 -0.95634 D21 -3.08820 0.00005 0.00033 0.00055 0.00088 -3.08732 D22 1.16325 0.00006 0.00046 0.00052 0.00098 1.16424 D23 1.05162 0.00008 0.00006 0.00089 0.00094 1.05256 D24 -1.07958 0.00006 0.00029 0.00088 0.00117 -1.07841 D25 -3.11132 0.00006 0.00042 0.00085 0.00127 -3.11004 D26 -3.11933 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D27 1.03265 -0.00002 0.00036 -0.00028 0.00009 1.03274 D28 -0.99908 -0.00001 0.00049 -0.00031 0.00019 -0.99890 D29 1.02909 -0.00001 -0.00005 0.00000 -0.00005 1.02904 D30 -2.12788 -0.00003 -0.00028 0.00051 0.00023 -2.12765 D31 3.13254 0.00003 -0.00018 0.00056 0.00038 3.13292 D32 -0.02443 0.00001 -0.00041 0.00107 0.00066 -0.02377 D33 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00825 D34 2.11729 0.00006 -0.00012 0.00109 0.00096 2.11825 D35 -0.97544 0.00003 -0.00003 0.00028 0.00025 -0.97519 D36 1.17046 0.00006 0.00027 0.00125 0.00153 1.17199 D37 -3.02068 0.00005 0.00019 0.00121 0.00140 -3.01929 D38 -3.10986 -0.00003 0.00032 -0.00084 -0.00052 -3.11038 D39 -0.96395 0.00000 0.00062 0.00013 0.00075 -0.96320 D40 1.12808 -0.00001 0.00053 0.00009 0.00062 1.12871 D41 1.05227 0.00005 0.00015 0.00057 0.00071 1.05299 D42 -3.08501 0.00008 0.00045 0.00154 0.00199 -3.08302 D43 -0.99297 0.00006 0.00036 0.00150 0.00186 -0.99111 D44 3.08819 -0.00005 -0.00034 -0.00054 -0.00087 3.08731 D45 -1.16326 -0.00006 -0.00047 -0.00051 -0.00098 -1.16423 D46 0.95699 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D47 1.07956 -0.00006 -0.00030 -0.00086 -0.00116 1.07840 D48 3.11130 -0.00006 -0.00042 -0.00084 -0.00126 3.11004 D49 -1.05163 -0.00008 -0.00006 -0.00087 -0.00093 -1.05257 D50 -1.03266 0.00002 -0.00037 0.00029 -0.00008 -1.03274 D51 0.99908 0.00001 -0.00050 0.00031 -0.00018 0.99890 D52 3.11933 0.00000 -0.00013 0.00028 0.00015 3.11948 D53 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 D54 -2.12074 -0.00006 -0.00031 -0.00061 -0.00092 -2.12167 D55 2.14201 -0.00017 -0.00092 -0.00076 -0.00169 2.14033 D56 2.12065 0.00006 0.00030 0.00066 0.00096 2.12161 D57 -0.00006 0.00000 -0.00001 0.00003 0.00002 -0.00004 D58 -2.02048 -0.00011 -0.00062 -0.00012 -0.00074 -2.02123 D59 -2.14212 0.00017 0.00091 0.00082 0.00173 -2.14039 D60 2.02035 0.00011 0.00060 0.00020 0.00080 2.02115 D61 -0.00007 0.00000 -0.00001 0.00004 0.00003 -0.00004 D62 -1.89263 0.00010 0.00049 0.00190 0.00239 -1.89024 D63 2.27569 0.00010 0.00068 0.00178 0.00246 2.27815 D64 0.19864 0.00003 0.00024 0.00103 0.00127 0.19991 D65 1.89274 -0.00010 -0.00047 -0.00197 -0.00244 1.89030 D66 -0.19851 -0.00003 -0.00022 -0.00110 -0.00132 -0.19984 D67 -2.27557 -0.00010 -0.00066 -0.00185 -0.00251 -2.27808 D68 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D69 2.10567 0.00004 -0.00029 0.00038 0.00010 2.10577 D70 -2.09996 0.00004 -0.00035 0.00044 0.00009 -2.09986 D71 -2.10565 -0.00004 0.00029 -0.00041 -0.00011 -2.10576 D72 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 D73 2.07758 -0.00001 -0.00005 0.00004 -0.00002 2.07756 D74 2.09996 -0.00004 0.00035 -0.00045 -0.00010 2.09986 D75 -2.07756 0.00001 0.00006 -0.00006 0.00000 -2.07756 D76 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 0.33157 0.00008 0.00049 0.00174 0.00223 0.33381 D78 2.40344 -0.00011 0.00017 -0.00006 0.00011 2.40355 D79 -1.78260 0.00003 0.00018 0.00146 0.00164 -1.78097 D80 -0.33163 -0.00008 -0.00050 -0.00171 -0.00221 -0.33384 D81 -2.40350 0.00012 -0.00018 0.00010 -0.00008 -2.40359 D82 1.78253 -0.00003 -0.00019 -0.00142 -0.00161 1.78093 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012480 0.001800 NO RMS Displacement 0.002060 0.001200 NO Predicted change in Energy=-3.886800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716918 -0.162241 -0.006657 2 6 0 0.504998 -0.787925 0.633406 3 6 0 0.504857 1.803502 0.632584 4 6 0 -0.716989 1.177280 -0.007083 5 1 0 -1.522565 -0.768409 -0.412618 6 1 0 -1.522703 1.783102 -0.413428 7 6 0 1.729853 -0.269716 -0.164877 8 1 0 1.702807 -0.678266 -1.179762 9 6 0 1.729778 1.284920 -0.165354 10 1 0 1.702728 1.692842 -1.180493 11 1 0 0.480618 2.897066 0.609698 12 1 0 0.480878 -1.881506 0.611208 13 6 0 0.602326 1.285561 2.094552 14 1 0 1.511873 1.685297 2.554632 15 1 0 -0.243928 1.676781 2.667950 16 6 0 0.602412 -0.269049 2.095044 17 1 0 1.512000 -0.668395 2.555381 18 1 0 -0.243799 -0.660001 2.668689 19 8 0 2.987680 1.652759 0.401985 20 8 0 2.987814 -0.637079 0.402633 21 6 0 3.592897 0.508033 0.965959 22 1 0 4.661224 0.508019 0.716891 23 1 0 3.473057 0.508344 2.062174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514674 0.000000 3 C 2.401147 2.591427 0.000000 4 C 1.339522 2.401148 1.514674 0.000000 5 H 1.086881 2.281570 3.437676 2.144555 0.000000 6 H 2.144555 3.437676 2.281569 1.086881 2.551511 7 C 2.454235 1.551149 2.536689 2.847057 3.299741 8 H 2.738161 2.175856 3.298312 3.267054 3.316574 9 C 2.847065 2.536688 1.551149 2.454242 3.854223 10 H 3.267095 3.298331 2.175865 2.738198 4.129153 11 H 3.342655 3.685148 1.094072 2.184570 4.300416 12 H 2.184569 1.094072 3.685148 3.342655 2.510178 13 C 2.872562 2.538458 1.554063 2.483785 3.875546 14 H 3.865373 3.289641 2.173090 3.433408 4.902353 15 H 3.280128 3.282535 2.172429 2.762080 4.135670 16 C 2.483784 1.554062 2.538459 2.872564 3.324643 17 H 3.433410 2.173093 3.289645 3.865376 4.245893 18 H 2.762079 2.172427 3.282537 3.280132 3.337881 19 O 4.145510 3.489155 2.498061 3.757391 5.183429 20 O 3.757397 2.498076 3.489182 4.145520 4.585347 21 C 4.468753 3.365296 3.365319 4.468761 5.449563 22 H 5.467832 4.354384 4.354397 5.467836 6.414383 23 H 4.720765 3.539924 3.539967 4.720782 5.719347 6 7 8 9 10 6 H 0.000000 7 C 3.854213 0.000000 8 H 4.129106 1.094366 0.000000 9 C 3.299751 1.554636 2.209944 0.000000 10 H 3.316615 2.209942 2.371109 1.094367 0.000000 11 H 2.510178 3.491283 4.180779 2.181770 2.479615 12 H 4.300415 2.181769 2.479611 3.491282 4.180798 13 C 3.324645 2.965674 3.973514 2.525535 3.478891 14 H 4.245892 3.356385 4.423640 2.757918 3.740005 15 H 3.337883 3.963529 4.913340 3.475151 4.312799 16 C 3.875548 2.525543 3.478891 2.965666 3.973519 17 H 4.902356 2.757936 3.740027 3.356377 4.423638 18 H 4.135674 3.475157 4.312793 3.963524 4.913353 19 O 4.585350 2.366299 3.096208 1.428110 2.038858 20 O 5.183435 1.428108 2.038851 2.366294 3.096170 21 C 5.449576 2.314005 3.095782 2.314009 3.095766 22 H 6.414391 3.158374 3.709016 3.158372 3.708985 23 H 5.719373 2.933239 3.879687 2.933253 3.879689 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194665 3.499339 0.000000 14 H 2.512894 4.190696 1.094869 0.000000 15 H 2.500092 4.173360 1.094524 1.759474 0.000000 16 C 3.499338 2.194665 1.554610 2.204045 2.197900 17 H 4.190697 2.512899 2.204045 2.353693 2.931860 18 H 4.173361 2.500092 2.197901 2.931862 2.336782 19 O 2.806564 4.338071 2.947801 2.610164 3.946956 20 O 4.338098 2.806569 3.499956 3.493270 4.574906 21 C 3.939630 3.939594 3.289649 2.870626 4.357060 22 H 4.816275 4.816253 4.356280 3.831670 5.406769 23 H 4.095164 4.095096 2.974258 2.339653 3.943118 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.094524 1.759471 0.000000 19 O 3.499900 3.493208 4.574850 0.000000 20 O 2.947855 2.610236 3.947006 2.289838 0.000000 21 C 3.289634 2.870606 4.357043 1.412357 1.412354 22 H 4.356272 3.831659 5.406758 2.051913 2.051904 23 H 2.974226 2.339596 3.943083 2.074006 2.074012 21 22 23 21 C 0.000000 22 H 1.096977 0.000000 23 H 1.102745 1.794862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018616 0.669798 -0.669526 2 6 0 0.797414 1.295717 -0.028332 3 6 0 0.797438 -1.295711 -0.028427 4 6 0 2.018627 -0.669724 -0.669577 5 1 0 2.823856 1.275815 -1.076520 6 1 0 2.823877 -1.275696 -1.076615 7 6 0 -0.428318 0.777339 -0.825158 8 1 0 -0.402340 1.185604 -1.840186 9 6 0 -0.428313 -0.777297 -0.825199 10 1 0 -0.402369 -1.185505 -1.840252 11 1 0 0.821603 -2.389282 -0.051032 12 1 0 0.821559 2.389290 -0.050862 13 6 0 0.701557 -0.777355 1.433499 14 1 0 -0.207515 -1.176921 1.894665 15 1 0 1.548406 -1.168453 2.006100 16 6 0 0.701542 0.777255 1.433555 17 1 0 -0.207536 1.176771 1.894754 18 1 0 1.548383 1.168329 2.006184 19 8 0 -1.685624 -1.144919 -0.256411 20 8 0 -1.685655 1.144919 -0.256405 21 6 0 -2.290186 -0.000008 0.307890 22 1 0 -3.358779 -0.000016 0.059965 23 1 0 -2.169172 -0.000017 1.403975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114846 1.1809894 1.0821860 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8652478724 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_exo_product_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000592 0.000001 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880008 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 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 0.000070032 -0.000047352 0.000038533 2 6 -0.000072058 0.000032258 -0.000027145 3 6 -0.000071902 -0.000032812 -0.000026582 4 6 0.000069821 0.000047217 0.000038438 5 1 0.000000475 -0.000008377 -0.000004503 6 1 0.000000489 0.000008394 -0.000004519 7 6 0.000055535 -0.000087908 -0.000021050 8 1 0.000019311 0.000014495 0.000026688 9 6 0.000055729 0.000088608 -0.000019989 10 1 0.000018979 -0.000014023 0.000026968 11 1 0.000000317 -0.000013100 0.000003682 12 1 0.000000318 0.000013160 0.000003833 13 6 -0.000002644 -0.000059530 0.000021672 14 1 -0.000042918 0.000008613 -0.000009876 15 1 0.000010232 0.000010787 0.000020296 16 6 -0.000002244 0.000059527 0.000022496 17 1 -0.000042936 -0.000008546 -0.000010229 18 1 0.000010188 -0.000010614 0.000020175 19 8 -0.000075529 0.000087025 -0.000081307 20 8 -0.000076391 -0.000088794 -0.000079424 21 6 0.000226450 0.000001118 0.000203713 22 1 -0.000092541 0.000000314 -0.000026907 23 1 -0.000058716 -0.000000462 -0.000114963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226450 RMS 0.000057597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108691 RMS 0.000024614 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.83D-06 DEPred=-3.89D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2552D-02 Trust test= 9.85D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01267 0.01609 Eigenvalues --- 0.01827 0.01994 0.02974 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04566 0.04931 0.05031 Eigenvalues --- 0.05183 0.05195 0.05824 0.06551 0.06911 Eigenvalues --- 0.07443 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08773 0.08866 0.09273 0.10261 0.10341 Eigenvalues --- 0.11814 0.11992 0.12222 0.14566 0.15988 Eigenvalues --- 0.16321 0.19027 0.20687 0.23355 0.24196 Eigenvalues --- 0.25470 0.25786 0.27740 0.27806 0.28785 Eigenvalues --- 0.29790 0.32399 0.32904 0.32935 0.32941 Eigenvalues --- 0.33154 0.33158 0.33287 0.33355 0.33852 Eigenvalues --- 0.34708 0.35302 0.36086 0.36216 0.36683 Eigenvalues --- 0.37036 0.39332 0.51067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.96860945D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01280 -0.01322 -0.00740 0.00783 Iteration 1 RMS(Cart)= 0.00020851 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R5 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R6 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R7 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93675 0.00003 -0.00004 0.00012 0.00009 2.93684 R11 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R12 2.06805 -0.00003 0.00001 -0.00007 -0.00007 2.06799 R13 2.93784 0.00007 -0.00002 0.00034 0.00032 2.93816 R14 2.69873 -0.00005 0.00011 -0.00028 -0.00017 2.69856 R15 2.06805 -0.00003 0.00001 -0.00007 -0.00007 2.06799 R16 2.69874 -0.00005 0.00011 -0.00028 -0.00017 2.69856 R17 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R18 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R19 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 R20 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R21 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R22 2.66897 0.00009 0.00012 0.00018 0.00031 2.66928 R23 2.66896 0.00009 0.00012 0.00019 0.00031 2.66927 R24 2.07299 -0.00008 -0.00003 -0.00022 -0.00025 2.07273 R25 2.08389 -0.00011 -0.00006 -0.00026 -0.00032 2.08357 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A3 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16228 A4 1.85620 0.00000 0.00004 -0.00011 -0.00007 1.85613 A5 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96767 A6 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88606 A7 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A8 1.89968 0.00004 -0.00001 0.00024 0.00023 1.89991 A9 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A10 1.85621 0.00000 0.00004 -0.00012 -0.00007 1.85613 A11 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A12 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88606 A13 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A14 1.89967 0.00004 -0.00001 0.00024 0.00024 1.89991 A15 1.93285 0.00000 -0.00001 -0.00009 -0.00009 1.93276 A16 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A17 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A18 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A19 1.91031 0.00001 0.00002 0.00010 0.00012 1.91043 A20 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A21 1.98790 0.00001 0.00001 0.00009 0.00010 1.98800 A22 1.95308 0.00000 0.00006 -0.00006 0.00000 1.95308 A23 1.86948 -0.00002 -0.00010 -0.00007 -0.00016 1.86932 A24 1.83113 0.00002 0.00002 0.00003 0.00005 1.83118 A25 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A26 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A27 1.98788 0.00001 0.00001 0.00010 0.00011 1.98799 A28 1.95307 0.00000 0.00006 -0.00006 0.00000 1.95307 A29 1.83113 0.00002 0.00002 0.00003 0.00005 1.83118 A30 1.86949 -0.00002 -0.00010 -0.00007 -0.00017 1.86932 A31 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A32 1.90203 0.00001 -0.00004 0.00014 0.00010 1.90213 A33 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A34 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A35 1.94434 0.00002 0.00003 0.00009 0.00012 1.94447 A36 1.93618 0.00000 0.00002 0.00006 0.00008 1.93626 A37 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A38 1.90259 -0.00001 0.00004 -0.00010 -0.00007 1.90252 A39 1.90203 0.00001 -0.00004 0.00014 0.00010 1.90213 A40 1.94434 0.00002 0.00003 0.00009 0.00012 1.94447 A41 1.93618 0.00000 0.00002 0.00006 0.00008 1.93626 A42 1.86675 -0.00001 -0.00004 -0.00019 -0.00023 1.86652 A43 1.90426 -0.00002 0.00001 -0.00012 -0.00011 1.90414 A44 1.90426 -0.00002 0.00001 -0.00012 -0.00011 1.90414 A45 1.89051 0.00000 -0.00004 0.00003 0.00000 1.89050 A46 1.90357 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A47 1.92853 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A48 1.90357 -0.00001 -0.00007 -0.00006 -0.00013 1.90343 A49 1.92854 -0.00002 -0.00004 -0.00019 -0.00024 1.92831 A50 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 D1 -1.02904 -0.00002 0.00000 -0.00020 -0.00019 -1.02924 D2 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D3 1.00825 0.00001 0.00002 0.00001 0.00003 1.00828 D4 2.12764 -0.00002 -0.00004 -0.00027 -0.00031 2.12733 D5 0.02377 0.00000 -0.00005 -0.00017 -0.00022 0.02355 D6 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12612 0.00000 -0.00005 -0.00007 -0.00012 -3.12624 D9 3.12612 0.00000 0.00005 0.00008 0.00012 3.12624 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17195 0.00001 -0.00008 0.00018 0.00010 -1.17186 D12 0.97522 0.00000 0.00000 0.00010 0.00010 0.97532 D13 3.01933 0.00002 0.00002 0.00013 0.00015 3.01948 D14 0.96323 0.00000 -0.00009 0.00012 0.00004 0.96327 D15 3.11040 0.00000 0.00000 0.00005 0.00004 3.11045 D16 -1.12868 0.00001 0.00002 0.00007 0.00009 -1.12858 D17 3.08305 0.00001 -0.00010 0.00015 0.00004 3.08310 D18 -1.05296 0.00001 -0.00002 0.00007 0.00005 -1.05291 D19 0.99115 0.00002 0.00000 0.00010 0.00010 0.99125 D20 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D21 -3.08732 -0.00001 -0.00008 -0.00004 -0.00012 -3.08744 D22 1.16424 0.00000 -0.00003 0.00016 0.00013 1.16437 D23 1.05256 0.00001 0.00003 -0.00002 0.00001 1.05257 D24 -1.07841 -0.00001 -0.00003 -0.00006 -0.00009 -1.07850 D25 -3.11004 0.00001 0.00002 0.00014 0.00016 -3.10988 D26 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D27 1.03274 0.00000 -0.00005 0.00000 -0.00005 1.03269 D28 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D29 1.02904 0.00002 0.00000 0.00020 0.00019 1.02923 D30 -2.12765 0.00002 0.00004 0.00027 0.00032 -2.12733 D31 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D32 -0.02377 0.00000 0.00005 0.00017 0.00022 -0.02355 D33 -1.00825 -0.00001 -0.00002 -0.00001 -0.00003 -1.00828 D34 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D35 -0.97519 0.00000 0.00000 -0.00012 -0.00012 -0.97531 D36 1.17199 -0.00001 0.00008 -0.00020 -0.00011 1.17187 D37 -3.01929 -0.00002 -0.00002 -0.00015 -0.00017 -3.01946 D38 -3.11038 0.00000 0.00000 -0.00006 -0.00006 -3.11044 D39 -0.96320 0.00000 0.00009 -0.00014 -0.00005 -0.96325 D40 1.12871 -0.00001 -0.00002 -0.00009 -0.00011 1.12860 D41 1.05299 -0.00001 0.00002 -0.00009 -0.00006 1.05292 D42 -3.08302 -0.00001 0.00011 -0.00017 -0.00006 -3.08308 D43 -0.99111 -0.00002 0.00000 -0.00012 -0.00012 -0.99123 D44 3.08731 0.00001 0.00008 0.00005 0.00012 3.08744 D45 -1.16423 0.00000 0.00003 -0.00016 -0.00013 -1.16437 D46 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D47 1.07840 0.00001 0.00003 0.00007 0.00010 1.07850 D48 3.11004 -0.00001 -0.00002 -0.00014 -0.00016 3.10988 D49 -1.05257 -0.00001 -0.00003 0.00002 -0.00001 -1.05257 D50 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D51 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D52 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -2.12167 0.00000 -0.00006 0.00000 -0.00006 -2.12173 D55 2.14033 0.00001 0.00001 0.00009 0.00011 2.14043 D56 2.12161 0.00000 0.00006 0.00003 0.00009 2.12170 D57 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D58 -2.02123 0.00001 0.00007 0.00011 0.00018 -2.02104 D59 -2.14039 -0.00001 -0.00001 -0.00006 -0.00007 -2.14047 D60 2.02115 -0.00001 -0.00007 -0.00007 -0.00015 2.02100 D61 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D62 -1.89024 0.00001 -0.00003 0.00026 0.00023 -1.89001 D63 2.27815 0.00000 0.00001 0.00012 0.00013 2.27828 D64 0.19991 0.00000 -0.00003 0.00021 0.00018 0.20009 D65 1.89030 -0.00001 0.00003 -0.00030 -0.00027 1.89004 D66 -0.19984 0.00000 0.00003 -0.00025 -0.00022 -0.20006 D67 -2.27808 0.00000 -0.00001 -0.00016 -0.00017 -2.27824 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10577 0.00000 0.00006 -0.00007 -0.00001 2.10575 D70 -2.09986 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D71 -2.10576 0.00000 -0.00006 0.00007 0.00001 -2.10575 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07756 -0.00001 -0.00002 -0.00014 -0.00016 2.07740 D74 2.09986 0.00001 -0.00004 0.00021 0.00017 2.10003 D75 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07740 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33381 -0.00001 -0.00006 0.00041 0.00034 0.33415 D78 2.40355 -0.00002 -0.00021 0.00032 0.00011 2.40366 D79 -1.78097 0.00004 0.00004 0.00074 0.00078 -1.78019 D80 -0.33384 0.00001 0.00006 -0.00039 -0.00033 -0.33417 D81 -2.40359 0.00002 0.00021 -0.00030 -0.00009 -2.40367 D82 1.78093 -0.00004 -0.00004 -0.00072 -0.00076 1.78017 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001164 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-2.270185D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5511 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5546 -DE/DX = 0.0001 ! ! R14 R(7,20) 1.4281 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4281 -DE/DX = -0.0001 ! ! R17 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5546 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.097 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.1027 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.4097 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6974 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8868 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.3524 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.7392 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.0646 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9316 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8439 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7443 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.3529 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7393 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0646 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.9317 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8433 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.7441 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4097 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8868 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6974 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4527 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5239 -DE/DX = 0.0 ! ! A21 A(2,7,20) 113.8984 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.903 -DE/DX = 0.0 ! ! A23 A(8,7,20) 107.1133 -DE/DX = 0.0 ! ! A24 A(9,7,20) 104.916 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.524 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.4534 -DE/DX = 0.0 ! ! A27 A(3,9,19) 113.8972 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9028 -DE/DX = 0.0 ! ! A29 A(7,9,19) 104.9162 -DE/DX = 0.0 ! ! A30 A(10,9,19) 107.1136 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.01 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9785 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4864 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9574 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.4027 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9351 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.4864 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.0103 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9785 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.4027 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9352 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.957 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.1059 -DE/DX = 0.0 ! ! A44 A(7,20,21) 109.1059 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.318 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.0668 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.4966 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.0663 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.4974 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3624 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -58.9599 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.5028 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7685 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.9049 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.362 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.3667 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1135 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1134 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.1481 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.876 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 172.9947 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.1889 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2129 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.6684 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.6459 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.33 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 56.7887 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7944 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.8902 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.7058 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3074 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7884 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.1924 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7328 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.1715 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.2326 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.9598 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.9054 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.5032 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3619 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7682 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.3667 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8743 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.15 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -172.9925 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2117 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.1874 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.6701 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3317 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.6439 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.7865 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.89 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.7057 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7945 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.7879 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.1922 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.3077 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.1716 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2327 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7328 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0012 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.5626 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 122.6317 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5594 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.002 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -115.8077 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -122.6354 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 115.8032 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0025 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -108.3028 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 130.5284 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 11.454 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 108.3065 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -11.4499 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -130.5243 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.6515 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.3134 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.6512 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0003 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.0354 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.3132 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.0352 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0001 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 19.1258 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) 137.7133 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) -102.0418 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -19.1276 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) -137.7153 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) 102.0396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716918 -0.162241 -0.006657 2 6 0 0.504998 -0.787925 0.633406 3 6 0 0.504857 1.803502 0.632584 4 6 0 -0.716989 1.177280 -0.007083 5 1 0 -1.522565 -0.768409 -0.412618 6 1 0 -1.522703 1.783102 -0.413428 7 6 0 1.729853 -0.269716 -0.164877 8 1 0 1.702807 -0.678266 -1.179762 9 6 0 1.729778 1.284920 -0.165354 10 1 0 1.702728 1.692842 -1.180493 11 1 0 0.480618 2.897066 0.609698 12 1 0 0.480878 -1.881506 0.611208 13 6 0 0.602326 1.285561 2.094552 14 1 0 1.511873 1.685297 2.554632 15 1 0 -0.243928 1.676781 2.667950 16 6 0 0.602412 -0.269049 2.095044 17 1 0 1.512000 -0.668395 2.555381 18 1 0 -0.243799 -0.660001 2.668689 19 8 0 2.987680 1.652759 0.401985 20 8 0 2.987814 -0.637079 0.402633 21 6 0 3.592897 0.508033 0.965959 22 1 0 4.661224 0.508019 0.716891 23 1 0 3.473057 0.508344 2.062174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514674 0.000000 3 C 2.401147 2.591427 0.000000 4 C 1.339522 2.401148 1.514674 0.000000 5 H 1.086881 2.281570 3.437676 2.144555 0.000000 6 H 2.144555 3.437676 2.281569 1.086881 2.551511 7 C 2.454235 1.551149 2.536689 2.847057 3.299741 8 H 2.738161 2.175856 3.298312 3.267054 3.316574 9 C 2.847065 2.536688 1.551149 2.454242 3.854223 10 H 3.267095 3.298331 2.175865 2.738198 4.129153 11 H 3.342655 3.685148 1.094072 2.184570 4.300416 12 H 2.184569 1.094072 3.685148 3.342655 2.510178 13 C 2.872562 2.538458 1.554063 2.483785 3.875546 14 H 3.865373 3.289641 2.173090 3.433408 4.902353 15 H 3.280128 3.282535 2.172429 2.762080 4.135670 16 C 2.483784 1.554062 2.538459 2.872564 3.324643 17 H 3.433410 2.173093 3.289645 3.865376 4.245893 18 H 2.762079 2.172427 3.282537 3.280132 3.337881 19 O 4.145510 3.489155 2.498061 3.757391 5.183429 20 O 3.757397 2.498076 3.489182 4.145520 4.585347 21 C 4.468753 3.365296 3.365319 4.468761 5.449563 22 H 5.467832 4.354384 4.354397 5.467836 6.414383 23 H 4.720765 3.539924 3.539967 4.720782 5.719347 6 7 8 9 10 6 H 0.000000 7 C 3.854213 0.000000 8 H 4.129106 1.094366 0.000000 9 C 3.299751 1.554636 2.209944 0.000000 10 H 3.316615 2.209942 2.371109 1.094367 0.000000 11 H 2.510178 3.491283 4.180779 2.181770 2.479615 12 H 4.300415 2.181769 2.479611 3.491282 4.180798 13 C 3.324645 2.965674 3.973514 2.525535 3.478891 14 H 4.245892 3.356385 4.423640 2.757918 3.740005 15 H 3.337883 3.963529 4.913340 3.475151 4.312799 16 C 3.875548 2.525543 3.478891 2.965666 3.973519 17 H 4.902356 2.757936 3.740027 3.356377 4.423638 18 H 4.135674 3.475157 4.312793 3.963524 4.913353 19 O 4.585350 2.366299 3.096208 1.428110 2.038858 20 O 5.183435 1.428108 2.038851 2.366294 3.096170 21 C 5.449576 2.314005 3.095782 2.314009 3.095766 22 H 6.414391 3.158374 3.709016 3.158372 3.708985 23 H 5.719373 2.933239 3.879687 2.933253 3.879689 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194665 3.499339 0.000000 14 H 2.512894 4.190696 1.094869 0.000000 15 H 2.500092 4.173360 1.094524 1.759474 0.000000 16 C 3.499338 2.194665 1.554610 2.204045 2.197900 17 H 4.190697 2.512899 2.204045 2.353693 2.931860 18 H 4.173361 2.500092 2.197901 2.931862 2.336782 19 O 2.806564 4.338071 2.947801 2.610164 3.946956 20 O 4.338098 2.806569 3.499956 3.493270 4.574906 21 C 3.939630 3.939594 3.289649 2.870626 4.357060 22 H 4.816275 4.816253 4.356280 3.831670 5.406769 23 H 4.095164 4.095096 2.974258 2.339653 3.943118 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.094524 1.759471 0.000000 19 O 3.499900 3.493208 4.574850 0.000000 20 O 2.947855 2.610236 3.947006 2.289838 0.000000 21 C 3.289634 2.870606 4.357043 1.412357 1.412354 22 H 4.356272 3.831659 5.406758 2.051913 2.051904 23 H 2.974226 2.339596 3.943083 2.074006 2.074012 21 22 23 21 C 0.000000 22 H 1.096977 0.000000 23 H 1.102745 1.794862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018616 0.669798 -0.669526 2 6 0 0.797414 1.295717 -0.028332 3 6 0 0.797438 -1.295711 -0.028427 4 6 0 2.018627 -0.669724 -0.669577 5 1 0 2.823856 1.275815 -1.076520 6 1 0 2.823877 -1.275696 -1.076615 7 6 0 -0.428318 0.777339 -0.825158 8 1 0 -0.402340 1.185604 -1.840186 9 6 0 -0.428313 -0.777297 -0.825199 10 1 0 -0.402369 -1.185505 -1.840252 11 1 0 0.821603 -2.389282 -0.051032 12 1 0 0.821559 2.389290 -0.050862 13 6 0 0.701557 -0.777355 1.433499 14 1 0 -0.207515 -1.176921 1.894665 15 1 0 1.548406 -1.168453 2.006100 16 6 0 0.701542 0.777255 1.433555 17 1 0 -0.207536 1.176771 1.894754 18 1 0 1.548383 1.168329 2.006184 19 8 0 -1.685624 -1.144919 -0.256411 20 8 0 -1.685655 1.144919 -0.256405 21 6 0 -2.290186 -0.000008 0.307890 22 1 0 -3.358779 -0.000016 0.059965 23 1 0 -2.169172 -0.000017 1.403975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114846 1.1809894 1.0821860 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39496 -0.38605 -0.37601 -0.35193 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26127 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24676 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31708 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51625 0.53862 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64066 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76825 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88027 0.89901 0.91604 0.92073 0.93374 Alpha virt. eigenvalues -- 0.94091 0.94859 0.96365 1.02685 1.03204 Alpha virt. eigenvalues -- 1.08793 1.10653 1.11226 1.16007 1.17477 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30467 1.33020 Alpha virt. eigenvalues -- 1.37309 1.39220 1.48519 1.48891 1.53243 Alpha virt. eigenvalues -- 1.58332 1.60901 1.62660 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74331 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02180 2.05146 2.05681 2.07264 2.09645 Alpha virt. eigenvalues -- 2.12499 2.12960 2.18739 2.21056 2.21613 Alpha virt. eigenvalues -- 2.24410 2.26306 2.31060 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39125 2.41231 2.44112 2.46301 2.46840 Alpha virt. eigenvalues -- 2.48833 2.54458 2.57285 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72698 2.77714 Alpha virt. eigenvalues -- 2.82169 2.82568 2.86895 2.89868 2.92680 Alpha virt. eigenvalues -- 2.99070 3.15592 4.01862 4.17455 4.21399 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41458 4.42803 4.56008 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03155 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 1 1 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 2 2S 0.00012 0.00007 -0.00009 -0.00022 0.00022 3 2PX -0.00003 -0.00001 0.00002 0.00007 -0.00009 4 2PY 0.00001 -0.00002 0.00005 0.00002 0.00004 5 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00106 -0.00033 0.00015 0.00059 0.00006 7 3PX 0.00062 0.00018 -0.00033 -0.00023 0.00018 8 3PY 0.00028 -0.00009 -0.00029 0.00011 -0.00053 9 3PZ -0.00019 -0.00002 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 12 4ZZ 0.00005 0.00005 -0.00003 -0.00011 0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 16 2 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 17 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 18 2PX -0.00003 -0.00004 0.00000 0.00008 0.00023 19 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S 0.00049 0.00006 -0.00126 0.00329 -0.00682 22 3PX 0.00018 0.00024 0.00031 -0.00184 0.00257 23 3PY -0.00019 0.00000 0.00080 -0.00067 0.00225 24 3PZ 0.00000 -0.00026 -0.00064 -0.00045 0.00021 25 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 26 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 27 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 28 4XY -0.00002 -0.00002 -0.00003 0.00002 -0.00006 29 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 30 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 33 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 35 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 36 3S -0.00046 0.00018 -0.00126 0.00328 0.00682 37 3PX -0.00011 0.00027 0.00031 -0.00184 -0.00257 38 3PY -0.00019 0.00005 -0.00080 0.00067 0.00225 39 3PZ -0.00006 -0.00025 -0.00064 -0.00045 -0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 45 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 46 4 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 47 2S 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0.00606 0.00953 -0.00015 180 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 181 4YY 0.00645 0.00194 -0.00101 0.00253 -0.00013 182 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 187 2S -0.00377 -0.01775 -0.00269 0.00321 0.00088 188 23 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 189 2S -0.00423 0.00398 -0.00298 -0.03300 -0.00028 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00050 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00072 0.00011 0.00086 173 2PX 0.00194 0.00007 0.00004 0.00001 0.00058 174 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00058 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34149 173 2PX 0.00000 0.00000 0.42252 174 2PY 0.00000 0.00000 0.00000 0.29844 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42349 176 3S -0.02740 0.20762 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08936 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04067 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07769 180 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00718 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00089 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03360 0.09476 0.00000 0.00677 187 2S -0.00129 0.01887 0.05548 0.00000 0.00529 188 23 H 1S -0.00182 0.03177 0.00207 0.00000 0.09702 189 2S -0.00088 0.01389 0.00196 0.00000 0.06195 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06344 178 3PY 0.00000 0.00000 0.02919 179 3PZ 0.00000 0.00000 0.00000 0.05831 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03844 0.04906 0.00000 0.00084 0.00859 187 2S 0.02311 0.04170 0.00000 0.00051 0.00866 188 23 H 1S 0.04256 0.00079 0.00000 0.04066 -0.00134 189 2S 0.02634 0.00096 0.00000 0.02672 -0.00571 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 187 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 188 23 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 189 2S -0.00374 0.01139 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.22416 187 2S 0.11538 0.16292 188 23 H 1S -0.00074 -0.01175 0.22505 189 2S -0.01328 -0.04771 0.12849 0.21977 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68836 4 2PY 0.76738 5 2PZ 0.60141 6 3S 0.52880 7 3PX 0.24978 8 3PY 0.19742 9 3PZ 0.37926 10 4XX 0.00056 11 4YY 0.00282 12 4ZZ -0.01856 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00741 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68961 19 2PY 0.72281 20 2PZ 0.68573 21 3S 0.59377 22 3PX 0.22732 23 3PY 0.29307 24 3PZ 0.23822 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68961 34 2PY 0.72281 35 2PZ 0.68573 36 3S 0.59377 37 3PX 0.22731 38 3PY 0.29307 39 3PZ 0.23822 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00444 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99207 47 2S 0.70481 48 2PX 0.68836 49 2PY 0.76738 50 2PZ 0.60141 51 3S 0.52879 52 3PX 0.24978 53 3PY 0.19742 54 3PZ 0.37926 55 4XX 0.00056 56 4YY 0.00282 57 4ZZ -0.01856 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00741 61 5 H 1S 0.53036 62 2S 0.33891 63 6 H 1S 0.53036 64 2S 0.33891 65 7 C 1S 1.99264 66 2S 0.69815 67 2PX 0.60438 68 2PY 0.70706 69 2PZ 0.71234 70 3S 0.48229 71 3PX 0.13473 72 3PY 0.23682 73 3PZ 0.25908 74 4XX 0.00560 75 4YY -0.00070 76 4ZZ 0.00762 77 4XY 0.01050 78 4XZ 0.01486 79 4YZ 0.00797 80 8 H 1S 0.53953 81 2S 0.31924 82 9 C 1S 1.99264 83 2S 0.69815 84 2PX 0.60438 85 2PY 0.70705 86 2PZ 0.71233 87 3S 0.48229 88 3PX 0.13474 89 3PY 0.23681 90 3PZ 0.25908 91 4XX 0.00560 92 4YY -0.00070 93 4ZZ 0.00763 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00796 97 10 H 1S 0.53953 98 2S 0.31924 99 11 H 1S 0.53498 100 2S 0.33522 101 12 H 1S 0.53498 102 2S 0.33522 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72682 106 2PY 0.68418 107 2PZ 0.68604 108 3S 0.59557 109 3PX 0.33935 110 3PY 0.27163 111 3PZ 0.27918 112 4XX 0.00595 113 4YY -0.00232 114 4ZZ -0.00199 115 4XY 0.00707 116 4XZ 0.00963 117 4YZ 0.00714 118 14 H 1S 0.53027 119 2S 0.31902 120 15 H 1S 0.53167 121 2S 0.32674 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72682 125 2PY 0.68418 126 2PZ 0.68604 127 3S 0.59557 128 3PX 0.33935 129 3PY 0.27163 130 3PZ 0.27918 131 4XX 0.00595 132 4YY -0.00232 133 4ZZ -0.00199 134 4XY 0.00707 135 4XZ 0.00964 136 4YZ 0.00715 137 17 H 1S 0.53027 138 2S 0.31902 139 18 H 1S 0.53167 140 2S 0.32674 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89247 144 2PY 0.95957 145 2PZ 1.06566 146 3S 1.01998 147 3PX 0.48931 148 3PY 0.56353 149 3PZ 0.62279 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89247 159 2PY 0.95957 160 2PZ 1.06566 161 3S 1.01998 162 3PX 0.48930 163 3PY 0.56353 164 3PZ 0.62279 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72344 174 2PY 0.54088 175 2PZ 0.72449 176 3S 0.44539 177 3PX 0.23829 178 3PY 0.10384 179 3PZ 0.23915 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01366 183 4XY 0.01898 184 4XZ 0.00674 185 4YZ 0.02048 186 22 H 1S 0.54159 187 2S 0.31469 188 23 H 1S 0.54351 189 2S 0.33701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978406 0.345809 -0.051472 0.654520 0.366283 -0.047069 2 C 0.345809 5.070559 0.009578 -0.051472 -0.041981 0.005506 3 C -0.051472 0.009578 5.070554 0.345813 0.005506 -0.041981 4 C 0.654520 -0.051472 0.345813 4.978399 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592958 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592958 7 C -0.033691 0.347106 -0.048206 -0.017402 0.002220 0.000008 8 H 0.002430 -0.063392 0.003266 0.001583 0.000333 0.000010 9 C -0.017402 -0.048207 0.347106 -0.033691 0.000008 0.002220 10 H 0.001583 0.003266 -0.063391 0.002430 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033368 -0.039854 0.345635 -0.025716 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033510 0.005133 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030499 -0.004799 -0.000003 0.000493 16 C -0.025715 0.345634 -0.039854 -0.033368 0.003483 -0.000176 17 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 18 H -0.004799 -0.030499 0.001613 0.002125 0.000493 -0.000003 19 O 0.000846 -0.001099 -0.045172 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045170 -0.001098 0.000846 -0.000051 0.000003 21 C -0.000127 0.001073 0.001074 -0.000127 0.000001 0.000001 22 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 0.000000 23 H -0.000110 0.002677 0.002677 -0.000110 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033691 0.002430 -0.017402 0.001583 0.006776 -0.035311 2 C 0.347106 -0.063392 -0.048207 0.003266 -0.000011 0.370090 3 C -0.048206 0.003266 0.347106 -0.063391 0.370090 -0.000011 4 C -0.017402 0.001583 -0.033691 0.002430 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895971 0.375352 0.330848 -0.036493 0.005516 -0.036974 8 H 0.375352 0.614994 -0.036491 -0.006018 -0.000168 -0.004994 9 C 0.330848 -0.036491 4.895975 0.375352 -0.036973 0.005517 10 H -0.036493 -0.006018 0.375352 0.614995 -0.004994 -0.000168 11 H 0.005516 -0.000168 -0.036973 -0.004994 0.610100 0.000000 12 H -0.036974 -0.004994 0.005517 -0.000168 0.000000 0.610100 13 C -0.024580 0.000109 -0.025785 0.006120 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009893 0.000255 -0.001201 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025784 0.006120 -0.024579 0.000109 0.005162 -0.040577 17 H -0.009892 0.000255 0.002526 -0.000040 -0.000134 -0.001201 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O -0.032042 0.002697 0.227055 -0.042460 0.000839 -0.000074 20 O 0.227056 -0.042460 -0.032043 0.002697 -0.000074 0.000839 21 C -0.057774 0.005695 -0.057774 0.005695 -0.000360 -0.000360 22 H 0.002833 0.000247 0.002832 0.000247 -0.000002 -0.000002 23 H 0.002008 -0.000609 0.002009 -0.000609 0.000073 0.000073 13 14 15 16 17 18 1 C -0.033368 0.000880 0.002125 -0.025715 0.005133 -0.004799 2 C -0.039854 0.001503 0.001613 0.345634 -0.033510 -0.030499 3 C 0.345635 -0.033510 -0.030499 -0.039854 0.001503 0.001613 4 C -0.025716 0.005133 -0.004799 -0.033368 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024580 0.002526 0.000201 -0.025784 -0.009892 0.004510 8 H 0.000109 -0.000040 0.000008 0.006120 0.000255 -0.000159 9 C -0.025785 -0.009893 0.004510 -0.024579 0.002526 0.000201 10 H 0.006120 0.000255 -0.000159 0.000109 -0.000040 0.000008 11 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 13 C 5.086304 0.362106 0.368588 0.357691 -0.032811 -0.030335 14 H 0.362106 0.587267 -0.035696 -0.032810 -0.009997 0.004162 15 H 0.368588 -0.035696 0.591208 -0.030335 0.004162 -0.010651 16 C 0.357691 -0.032810 -0.030335 5.086302 0.362106 0.368588 17 H -0.032811 -0.009997 0.004162 0.362106 0.587271 -0.035696 18 H -0.030335 0.004162 -0.010651 0.368588 -0.035696 0.591208 19 O -0.001632 0.009460 0.000158 0.000883 -0.000389 -0.000019 20 O 0.000882 -0.000389 -0.000019 -0.001631 0.009458 0.000158 21 C 0.000600 -0.000480 0.000015 0.000600 -0.000480 0.000015 22 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 23 H -0.001135 0.000191 0.000022 -0.001135 0.000191 0.000022 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 2 C -0.001099 -0.045170 0.001073 -0.000425 0.002677 3 C -0.045172 -0.001098 0.001074 -0.000425 0.002677 4 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032042 0.227056 -0.057774 0.002833 0.002008 8 H 0.002697 -0.042460 0.005695 0.000247 -0.000609 9 C 0.227055 -0.032043 -0.057774 0.002832 0.002009 10 H -0.042460 0.002697 0.005695 0.000247 -0.000609 11 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 12 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 13 C -0.001632 0.000882 0.000600 0.000148 -0.001135 14 H 0.009460 -0.000389 -0.000480 0.000119 0.000191 15 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 16 C 0.000883 -0.001631 0.000600 0.000148 -0.001135 17 H -0.000389 0.009458 -0.000480 0.000119 0.000191 18 H -0.000019 0.000158 0.000015 -0.000002 0.000022 19 O 8.257471 -0.048517 0.264208 -0.033593 -0.053414 20 O -0.048517 8.257463 0.264212 -0.033594 -0.053412 21 C 0.264208 0.264212 4.641988 0.373226 0.352782 22 H -0.033593 -0.033594 0.373226 0.617846 -0.073474 23 H -0.053414 -0.053412 0.352782 -0.073474 0.701808 Mulliken charges: 1 1 C -0.118215 2 C -0.148795 3 C -0.148795 4 C -0.118213 5 H 0.130736 6 H 0.130736 7 C 0.126681 8 H 0.141231 9 C 0.126679 10 H 0.141230 11 H 0.129801 12 H 0.129801 13 C -0.280861 14 H 0.150711 15 H 0.141597 16 C -0.280862 17 H 0.150708 18 H 0.141598 19 O -0.507632 20 O -0.507630 21 C 0.206298 22 H 0.143722 23 H 0.119474 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 2 C -0.018994 3 C -0.018993 4 C 0.012522 7 C 0.267911 9 C 0.267909 13 C 0.011447 16 C 0.011444 19 O -0.507632 20 O -0.507630 21 C 0.469495 Electronic spatial extent (au): = 1323.8302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3960 Y= 0.0000 Z= 0.1074 Tot= 1.4002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4608 YY= -66.6801 ZZ= -63.5025 XY= 0.0001 XZ= -2.2509 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4204 YY= -1.7990 ZZ= 1.3786 XY= 0.0001 XZ= -2.2509 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0210 YYY= 0.0003 ZZZ= -2.8523 XYY= 8.7966 XXY= -0.0003 XXZ= 1.5973 XZZ= -5.9699 YZZ= -0.0001 YYZ= -2.2181 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6778 YYYY= -446.1365 ZZZZ= -383.2214 XXXY= 0.0010 XXXZ= -18.3527 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 7.7484 ZZZY= 0.0004 XXYY= -234.1599 XXZZ= -209.6005 YYZZ= -135.8006 XXYZ= 0.0001 YYXZ= -4.0970 ZZXY= -0.0003 N-N= 6.768652478724D+02 E-N=-2.518922662279D+03 KE= 4.960157359457D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025954 2 O -19.151826 29.025934 3 O -10.276273 15.888566 4 O -10.237982 15.886702 5 O -10.237798 15.895172 6 O -10.192161 15.895091 7 O -10.192133 15.885741 8 O -10.185323 15.874786 9 O -10.184480 15.888910 10 O -10.182574 15.882785 11 O -10.182392 15.889138 12 O -1.082177 2.272895 13 O -0.991852 2.736010 14 O -0.862674 1.369828 15 O -0.752366 1.586221 16 O -0.749563 1.504880 17 O -0.741184 1.508019 18 O -0.641571 1.710394 19 O -0.618471 1.581008 20 O -0.592236 1.505154 21 O -0.587799 1.480945 22 O -0.527940 1.019401 23 O -0.509555 1.090727 24 O -0.497703 1.537365 25 O -0.485262 1.473047 26 O -0.448350 1.148064 27 O -0.437956 1.530572 28 O -0.433306 1.390754 29 O -0.405299 1.380771 30 O -0.405047 1.341082 31 O -0.394956 1.177235 32 O -0.386051 1.201103 33 O -0.376007 1.489378 34 O -0.351926 1.596016 35 O -0.335976 2.231886 36 O -0.323674 1.653038 37 O -0.307109 1.458597 38 O -0.299961 1.564056 39 O -0.262196 2.082038 40 O -0.261265 1.597205 41 O -0.237739 1.751399 42 V 0.012000 1.420132 43 V 0.081308 0.928665 44 V 0.101523 1.057321 45 V 0.109082 0.991339 46 V 0.130889 1.874941 47 V 0.135913 1.155998 48 V 0.140623 1.546271 49 V 0.144991 1.066021 50 V 0.154701 1.194978 51 V 0.171911 1.351387 52 V 0.173281 1.563329 53 V 0.176100 1.276569 54 V 0.202037 1.723224 55 V 0.205301 1.205808 56 V 0.210662 1.601252 57 V 0.220248 1.666716 58 V 0.223661 1.690862 59 V 0.227623 1.186305 60 V 0.239902 1.564346 61 V 0.246761 1.897428 62 V 0.255220 1.660943 63 V 0.280588 1.671475 64 V 0.317080 2.495947 65 V 0.345307 1.893834 66 V 0.398420 2.188161 67 V 0.422381 2.114838 68 V 0.487679 1.683286 69 V 0.500290 1.875165 70 V 0.516247 1.797066 71 V 0.538624 1.935860 72 V 0.552044 2.649851 73 V 0.555046 2.022764 74 V 0.564203 2.301484 75 V 0.595793 2.315349 76 V 0.595975 2.435888 77 V 0.611268 2.342524 78 V 0.622502 2.207502 79 V 0.635243 2.521455 80 V 0.640664 2.283248 81 V 0.667158 2.358668 82 V 0.675207 2.460642 83 V 0.678646 2.701703 84 V 0.710879 2.371488 85 V 0.711424 2.257627 86 V 0.768246 2.207107 87 V 0.784690 2.153854 88 V 0.807883 2.693051 89 V 0.810954 2.249113 90 V 0.825020 2.395167 91 V 0.831575 2.609340 92 V 0.845346 2.784300 93 V 0.848274 2.793090 94 V 0.852551 2.492458 95 V 0.864612 2.688609 96 V 0.867536 2.607172 97 V 0.880273 2.586402 98 V 0.899005 2.533282 99 V 0.916039 2.689586 100 V 0.920733 2.403160 101 V 0.933738 2.518607 102 V 0.940909 2.862103 103 V 0.948588 2.797676 104 V 0.963654 2.540040 105 V 1.026851 2.599838 106 V 1.032039 2.802218 107 V 1.087932 2.312715 108 V 1.106533 2.872677 109 V 1.112262 3.112620 110 V 1.160066 2.386031 111 V 1.174773 2.557344 112 V 1.198237 2.562479 113 V 1.213520 2.288426 114 V 1.256062 2.482558 115 V 1.304672 2.609079 116 V 1.330202 2.550739 117 V 1.373092 2.938763 118 V 1.392202 2.868315 119 V 1.485192 2.626404 120 V 1.488911 2.678659 121 V 1.532431 2.725609 122 V 1.583324 2.743473 123 V 1.609014 2.758698 124 V 1.626602 2.900237 125 V 1.638743 2.834853 126 V 1.671429 2.897538 127 V 1.699200 2.985521 128 V 1.712277 3.009245 129 V 1.743312 2.988729 130 V 1.766135 3.038640 131 V 1.771449 3.106315 132 V 1.781169 3.047464 133 V 1.835465 3.348013 134 V 1.837231 3.057170 135 V 1.871272 3.326122 136 V 1.905986 3.274556 137 V 1.925459 3.387271 138 V 1.932743 3.290450 139 V 1.997070 3.524717 140 V 2.011353 3.877433 141 V 2.014800 3.693291 142 V 2.021800 3.390619 143 V 2.051460 3.637521 144 V 2.056810 3.502653 145 V 2.072640 3.515837 146 V 2.096449 3.527772 147 V 2.124986 3.542218 148 V 2.129598 3.629603 149 V 2.187394 3.452618 150 V 2.210556 3.741678 151 V 2.216134 3.874097 152 V 2.244102 3.805534 153 V 2.263058 3.675217 154 V 2.310600 3.759587 155 V 2.366547 3.767877 156 V 2.373215 3.814509 157 V 2.391251 3.785441 158 V 2.412309 3.733736 159 V 2.441119 4.009353 160 V 2.463008 3.895702 161 V 2.468405 3.928994 162 V 2.488331 3.944705 163 V 2.544576 3.988173 164 V 2.572850 4.036148 165 V 2.623850 4.313175 166 V 2.669987 4.162893 167 V 2.676449 4.200235 168 V 2.695472 4.183647 169 V 2.706659 4.236159 170 V 2.726976 4.238452 171 V 2.777143 4.474614 172 V 2.821686 4.340401 173 V 2.825675 4.374271 174 V 2.868953 4.648008 175 V 2.898678 4.626138 176 V 2.926803 4.663730 177 V 2.990704 4.591519 178 V 3.155917 5.126503 179 V 4.018623 10.853837 180 V 4.174554 10.154298 181 V 4.213988 10.609834 182 V 4.268060 10.215089 183 V 4.274140 10.388624 184 V 4.414579 10.638162 185 V 4.428034 10.558986 186 V 4.560082 10.554889 187 V 4.564667 10.637040 188 V 4.712800 11.132526 189 V 5.031553 12.107927 Total kinetic energy from orbitals= 4.960157359456D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C9H12O2|CYP15|22-J an-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-0.7169176649,-0 .1622414979,-0.0066566185|C,0.5049984545,-0.7879252029,0.6334055541|C, 0.5048568825,1.8035018337,0.6325844957|C,-0.7169892825,1.1772800865,-0 .0070829144|H,-1.5225650766,-0.7684089485,-0.412617942|H,-1.5227027669 ,1.7831022377,-0.413428405|C,1.7298527406,-0.269715656,-0.1648770402|H ,1.7028071343,-0.6782663349,-1.1797623591|C,1.7297775266,1.2849201397, -0.1653540676|H,1.7027280061,1.6928423962,-1.1804925212|H,0.4806177477 ,2.8970657182,0.6096982438|H,0.4808783998,-1.8815061124,0.6112083446|C ,0.6023260072,1.2855608971,2.0945524489|H,1.5118727544,1.6852973769,2. 5546324381|H,-0.2439278086,1.676780777,2.6679496813|C,0.6024115425,-0. 2690493472,2.095043646|H,1.5120002713,-0.6683953165,2.5553814|H,-0.243 7985099,-0.6600006509,2.6686891242|O,2.9876796848,1.6527589293,0.40198 53432|O,2.9878144803,-0.6370790347,0.4026329476|C,3.5928970765,0.50803 27477,0.9659594621|H,4.6612244987,0.5080192122,0.7168911845|H,3.473056 5217,0.5083435497,2.062173554||Version=EM64W-G09RevD.01|State=1-A|HF=- 500.58488|RMSD=8.087e-009|RMSF=5.760e-005|Dipole=-0.5492027,-0.000023, 0.0428292|Quadrupole=0.3161078,-1.3375075,1.0213997,0.0006038,1.674237 7,0.0007076|PG=C01 [X(C9H12O2)]||@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 8 minutes 20.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:54:06 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures\Exercise_2_exo_product_B3YLP_CPYX.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7169176649,-0.1622414979,-0.0066566185 C,0,0.5049984545,-0.7879252029,0.6334055541 C,0,0.5048568825,1.8035018337,0.6325844957 C,0,-0.7169892825,1.1772800865,-0.0070829144 H,0,-1.5225650766,-0.7684089485,-0.412617942 H,0,-1.5227027669,1.7831022377,-0.413428405 C,0,1.7298527406,-0.269715656,-0.1648770402 H,0,1.7028071343,-0.6782663349,-1.1797623591 C,0,1.7297775266,1.2849201397,-0.1653540676 H,0,1.7027280061,1.6928423962,-1.1804925212 H,0,0.4806177477,2.8970657182,0.6096982438 H,0,0.4808783998,-1.8815061124,0.6112083446 C,0,0.6023260072,1.2855608971,2.0945524489 H,0,1.5118727544,1.6852973769,2.5546324381 H,0,-0.2439278086,1.676780777,2.6679496813 C,0,0.6024115425,-0.2690493472,2.095043646 H,0,1.5120002713,-0.6683953165,2.5553814 H,0,-0.2437985099,-0.6600006509,2.6686891242 O,0,2.9876796848,1.6527589293,0.4019853432 O,0,2.9878144803,-0.6370790347,0.4026329476 C,0,3.5928970765,0.5080327477,0.9659594621 H,0,4.6612244987,0.5080192122,0.7168911845 H,0,3.4730565217,0.5083435497,2.062173554 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5511 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5546 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.097 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4097 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6974 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8868 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.3524 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.7392 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.0646 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.9316 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.8439 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.7443 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.3529 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.7393 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.0646 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.9317 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.8433 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.7441 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4097 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8868 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6974 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4527 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5239 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 113.8984 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.903 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 107.1133 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 104.916 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.524 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4534 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 113.8972 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9028 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 104.9162 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 107.1136 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.01 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9785 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.4864 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9574 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.4027 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9351 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.4864 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.0103 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.9785 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.4027 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9352 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.957 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 109.1059 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 109.1059 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.318 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.0668 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.4966 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.0663 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.4974 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3624 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.9599 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.5028 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7685 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.9049 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.362 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.3667 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.1135 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1134 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -67.1481 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.876 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 172.9947 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 55.1889 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2129 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.6684 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 176.6459 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.33 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 56.7887 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7944 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.8902 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.7058 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 60.3074 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.7884 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.1924 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7328 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.1715 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.2326 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 58.9598 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.9054 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.5032 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3619 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7682 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.3667 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.8743 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 67.15 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -172.9925 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2117 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -55.1874 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.6701 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.3317 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -176.6439 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -56.7865 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.89 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.7057 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7945 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 61.7879 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.1922 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -60.3077 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.1716 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.2327 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7328 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0012 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.5626 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 122.6317 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 121.5594 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.002 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -115.8077 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -122.6354 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 115.8032 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0025 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -108.3028 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 130.5284 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 11.454 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 108.3065 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -11.4499 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -130.5243 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.6515 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.3134 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.6512 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0003 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 119.0354 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.3132 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -119.0352 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0001 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 19.1258 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) 137.7133 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) -102.0418 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -19.1276 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) -137.7153 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) 102.0396 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716918 -0.162241 -0.006657 2 6 0 0.504998 -0.787925 0.633406 3 6 0 0.504857 1.803502 0.632584 4 6 0 -0.716989 1.177280 -0.007083 5 1 0 -1.522565 -0.768409 -0.412618 6 1 0 -1.522703 1.783102 -0.413428 7 6 0 1.729853 -0.269716 -0.164877 8 1 0 1.702807 -0.678266 -1.179762 9 6 0 1.729778 1.284920 -0.165354 10 1 0 1.702728 1.692842 -1.180493 11 1 0 0.480618 2.897066 0.609698 12 1 0 0.480878 -1.881506 0.611208 13 6 0 0.602326 1.285561 2.094552 14 1 0 1.511873 1.685297 2.554632 15 1 0 -0.243928 1.676781 2.667950 16 6 0 0.602412 -0.269049 2.095044 17 1 0 1.512000 -0.668395 2.555381 18 1 0 -0.243799 -0.660001 2.668689 19 8 0 2.987680 1.652759 0.401985 20 8 0 2.987814 -0.637079 0.402633 21 6 0 3.592897 0.508033 0.965959 22 1 0 4.661224 0.508019 0.716891 23 1 0 3.473057 0.508344 2.062174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514674 0.000000 3 C 2.401147 2.591427 0.000000 4 C 1.339522 2.401148 1.514674 0.000000 5 H 1.086881 2.281570 3.437676 2.144555 0.000000 6 H 2.144555 3.437676 2.281569 1.086881 2.551511 7 C 2.454235 1.551149 2.536689 2.847057 3.299741 8 H 2.738161 2.175856 3.298312 3.267054 3.316574 9 C 2.847065 2.536688 1.551149 2.454242 3.854223 10 H 3.267095 3.298331 2.175865 2.738198 4.129153 11 H 3.342655 3.685148 1.094072 2.184570 4.300416 12 H 2.184569 1.094072 3.685148 3.342655 2.510178 13 C 2.872562 2.538458 1.554063 2.483785 3.875546 14 H 3.865373 3.289641 2.173090 3.433408 4.902353 15 H 3.280128 3.282535 2.172429 2.762080 4.135670 16 C 2.483784 1.554062 2.538459 2.872564 3.324643 17 H 3.433410 2.173093 3.289645 3.865376 4.245893 18 H 2.762079 2.172427 3.282537 3.280132 3.337881 19 O 4.145510 3.489155 2.498061 3.757391 5.183429 20 O 3.757397 2.498076 3.489182 4.145520 4.585347 21 C 4.468753 3.365296 3.365319 4.468761 5.449563 22 H 5.467832 4.354384 4.354397 5.467836 6.414383 23 H 4.720765 3.539924 3.539967 4.720782 5.719347 6 7 8 9 10 6 H 0.000000 7 C 3.854213 0.000000 8 H 4.129106 1.094366 0.000000 9 C 3.299751 1.554636 2.209944 0.000000 10 H 3.316615 2.209942 2.371109 1.094367 0.000000 11 H 2.510178 3.491283 4.180779 2.181770 2.479615 12 H 4.300415 2.181769 2.479611 3.491282 4.180798 13 C 3.324645 2.965674 3.973514 2.525535 3.478891 14 H 4.245892 3.356385 4.423640 2.757918 3.740005 15 H 3.337883 3.963529 4.913340 3.475151 4.312799 16 C 3.875548 2.525543 3.478891 2.965666 3.973519 17 H 4.902356 2.757936 3.740027 3.356377 4.423638 18 H 4.135674 3.475157 4.312793 3.963524 4.913353 19 O 4.585350 2.366299 3.096208 1.428110 2.038858 20 O 5.183435 1.428108 2.038851 2.366294 3.096170 21 C 5.449576 2.314005 3.095782 2.314009 3.095766 22 H 6.414391 3.158374 3.709016 3.158372 3.708985 23 H 5.719373 2.933239 3.879687 2.933253 3.879689 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194665 3.499339 0.000000 14 H 2.512894 4.190696 1.094869 0.000000 15 H 2.500092 4.173360 1.094524 1.759474 0.000000 16 C 3.499338 2.194665 1.554610 2.204045 2.197900 17 H 4.190697 2.512899 2.204045 2.353693 2.931860 18 H 4.173361 2.500092 2.197901 2.931862 2.336782 19 O 2.806564 4.338071 2.947801 2.610164 3.946956 20 O 4.338098 2.806569 3.499956 3.493270 4.574906 21 C 3.939630 3.939594 3.289649 2.870626 4.357060 22 H 4.816275 4.816253 4.356280 3.831670 5.406769 23 H 4.095164 4.095096 2.974258 2.339653 3.943118 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.094524 1.759471 0.000000 19 O 3.499900 3.493208 4.574850 0.000000 20 O 2.947855 2.610236 3.947006 2.289838 0.000000 21 C 3.289634 2.870606 4.357043 1.412357 1.412354 22 H 4.356272 3.831659 5.406758 2.051913 2.051904 23 H 2.974226 2.339596 3.943083 2.074006 2.074012 21 22 23 21 C 0.000000 22 H 1.096977 0.000000 23 H 1.102745 1.794862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018616 0.669798 -0.669526 2 6 0 0.797414 1.295717 -0.028332 3 6 0 0.797438 -1.295711 -0.028427 4 6 0 2.018627 -0.669724 -0.669577 5 1 0 2.823856 1.275815 -1.076520 6 1 0 2.823877 -1.275696 -1.076615 7 6 0 -0.428318 0.777339 -0.825158 8 1 0 -0.402340 1.185604 -1.840186 9 6 0 -0.428313 -0.777297 -0.825199 10 1 0 -0.402369 -1.185505 -1.840252 11 1 0 0.821603 -2.389282 -0.051032 12 1 0 0.821559 2.389290 -0.050862 13 6 0 0.701557 -0.777355 1.433499 14 1 0 -0.207515 -1.176921 1.894665 15 1 0 1.548406 -1.168453 2.006100 16 6 0 0.701542 0.777255 1.433555 17 1 0 -0.207536 1.176771 1.894754 18 1 0 1.548383 1.168329 2.006184 19 8 0 -1.685624 -1.144919 -0.256411 20 8 0 -1.685655 1.144919 -0.256405 21 6 0 -2.290186 -0.000008 0.307890 22 1 0 -3.358779 -0.000016 0.059965 23 1 0 -2.169172 -0.000017 1.403975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114846 1.1809894 1.0821860 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.814631081510 1.265734857787 -1.265221644435 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.814631081510 1.265734857787 -1.265221644435 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.814631081510 1.265734857787 -1.265221644435 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.814631081510 1.265734857787 -1.265221644435 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.506893610817 2.448549631814 -0.053540116997 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.506893610817 2.448549631814 -0.053540116997 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.506893610817 2.448549631814 -0.053540116997 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.506893610817 2.448549631814 -0.053540116997 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506938510169 -2.448538010263 -0.053718874698 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.506938510169 -2.448538010263 -0.053718874698 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.506938510169 -2.448538010263 -0.053718874698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506938510169 -2.448538010263 -0.053718874698 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.814651335376 -1.265594215653 -1.265317607307 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.814651335376 -1.265594215653 -1.265317607307 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.814651335376 -1.265594215653 -1.265317607307 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.814651335376 -1.265594215653 -1.265317607307 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.336313712490 2.410941062166 -2.034327673271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.336313712490 2.410941062166 -2.034327673271 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.336354701536 -2.410716551531 -2.034507550654 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.336354701536 -2.410716551531 -2.034507550654 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.809403114779 1.468957778827 -1.559322569252 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -0.809403114779 1.468957778827 -1.559322569252 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -0.809403114779 1.468957778827 -1.559322569252 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.809403114779 1.468957778827 -1.559322569252 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.760312359792 2.240466662533 -3.477447885768 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.760312359792 2.240466662533 -3.477447885768 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.809394510332 -1.468878252136 -1.559400426767 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -0.809394510332 -1.468878252136 -1.559400426767 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -0.809394510332 -1.468878252136 -1.559400426767 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.809394510332 -1.468878252136 -1.559400426767 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.760366491549 -2.240279683495 -3.477571486807 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.760366491549 -2.240279683495 -3.477571486807 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.552604268959 -4.515088382641 -0.096437185370 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.552604268959 -4.515088382641 -0.096437185370 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.552522233405 4.515104141793 -0.096114975139 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.552522233405 4.515104141793 -0.096114975139 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.325749999718 -1.468988650141 2.708921194325 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.325749999718 -1.468988650141 2.708921194325 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.325749999718 -1.468988650141 2.708921194325 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.325749999718 -1.468988650141 2.708921194325 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.392146738048 -2.224059280903 3.580397395045 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.392146738048 -2.224059280903 3.580397395045 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.926063502771 -2.208055921441 3.790979833561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.926063502771 -2.208055921441 3.790979833561 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.325721917262 1.468799104165 2.709025862941 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.325721917262 1.468799104165 2.709025862941 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.325721917262 1.468799104165 2.709025862941 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.325721917262 1.468799104165 2.709025862941 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.392185494447 2.223775538830 3.580565848589 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.392185494447 2.223775538830 3.580565848589 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.926019917664 2.207821234345 3.791139262939 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.926019917664 2.207821234345 3.791139262939 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.185367516626 -2.163584261638 -0.484545697713 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.185367516626 -2.163584261638 -0.484545697713 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.185367516626 -2.163584261638 -0.484545697713 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.185367516626 -2.163584261638 -0.484545697713 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.185425677708 2.163582559086 -0.484534933156 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.185425677708 2.163582559086 -0.484534933156 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.185425677708 2.163582559086 -0.484534933156 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.185425677708 2.163582559086 -0.484534933156 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.327823601239 -0.000014640460 0.581827910366 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.327823601239 -0.000014640460 0.581827910366 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.327823601239 -0.000014640460 0.581827910366 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.327823601239 -0.000014640460 0.581827910366 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.347172488339 -0.000029308843 0.113318273682 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.347172488339 -0.000029308843 0.113318273682 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.099140580987 -0.000031514025 2.653128821085 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.099140580987 -0.000031514025 2.653128821085 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8652478724 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_exo_product_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880008 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-13 6.04D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39496 -0.38605 -0.37601 -0.35193 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26127 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24676 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31708 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51625 0.53862 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64066 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76825 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88027 0.89901 0.91604 0.92073 0.93374 Alpha virt. eigenvalues -- 0.94091 0.94859 0.96365 1.02685 1.03204 Alpha virt. eigenvalues -- 1.08793 1.10653 1.11226 1.16007 1.17477 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30467 1.33020 Alpha virt. eigenvalues -- 1.37309 1.39220 1.48519 1.48891 1.53243 Alpha virt. eigenvalues -- 1.58332 1.60901 1.62660 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74331 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02180 2.05146 2.05681 2.07264 2.09645 Alpha virt. eigenvalues -- 2.12499 2.12960 2.18739 2.21056 2.21613 Alpha virt. eigenvalues -- 2.24410 2.26306 2.31060 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39125 2.41231 2.44112 2.46301 2.46840 Alpha virt. eigenvalues -- 2.48833 2.54458 2.57285 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72698 2.77714 Alpha virt. eigenvalues -- 2.82169 2.82568 2.86895 2.89868 2.92680 Alpha virt. eigenvalues -- 2.99070 3.15592 4.01862 4.17455 4.21399 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41458 4.42803 4.56008 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03155 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 1 1 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 2 2S 0.00012 0.00007 -0.00009 -0.00022 0.00022 3 2PX -0.00003 -0.00001 0.00002 0.00007 -0.00009 4 2PY 0.00001 -0.00002 0.00005 0.00002 0.00004 5 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 6 3S -0.00106 -0.00033 0.00015 0.00059 0.00006 7 3PX 0.00062 0.00018 -0.00033 -0.00023 0.00018 8 3PY 0.00028 -0.00009 -0.00029 0.00011 -0.00053 9 3PZ -0.00019 -0.00002 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 12 4ZZ 0.00005 0.00005 -0.00003 -0.00011 0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 16 2 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 17 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 18 2PX -0.00003 -0.00004 0.00000 0.00008 0.00023 19 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S 0.00049 0.00006 -0.00126 0.00329 -0.00682 22 3PX 0.00018 0.00024 0.00031 -0.00184 0.00257 23 3PY -0.00019 0.00000 0.00080 -0.00068 0.00225 24 3PZ 0.00000 -0.00026 -0.00064 -0.00045 0.00021 25 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 26 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 27 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 28 4XY -0.00002 -0.00002 -0.00003 0.00002 -0.00006 29 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 30 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 33 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 35 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 36 3S -0.00046 0.00018 -0.00126 0.00328 0.00682 37 3PX -0.00011 0.00027 0.00031 -0.00184 -0.00257 38 3PY -0.00019 0.00005 -0.00080 0.00067 0.00225 39 3PZ -0.00006 -0.00025 -0.00064 -0.00045 -0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 45 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 46 4 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 47 2S -0.00010 0.00010 -0.00009 -0.00022 -0.00022 48 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 49 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 50 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 51 3S 0.00095 -0.00058 0.00015 0.00059 -0.00006 52 3PX -0.00055 0.00032 -0.00033 -0.00023 -0.00018 53 3PY 0.00029 0.00002 0.00029 -0.00011 -0.00053 54 3PZ 0.00018 -0.00007 0.00014 0.00008 0.00009 55 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 56 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 57 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00012 58 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 59 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 60 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00003 61 5 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 62 2S -0.00018 -0.00002 0.00018 0.00000 0.00004 63 6 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 64 2S 0.00017 -0.00006 0.00018 0.00000 -0.00004 65 7 C 1S 0.00001 0.00000 -0.00016 0.70258 -0.70222 66 2S 0.00013 0.00016 -0.00039 0.03513 -0.03654 67 2PX -0.00027 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0.00606 0.00953 -0.00015 180 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 181 4YY 0.00645 0.00194 -0.00101 0.00253 -0.00013 182 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 187 2S -0.00377 -0.01775 -0.00269 0.00321 0.00088 188 23 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 189 2S -0.00423 0.00398 -0.00298 -0.03300 -0.00028 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00050 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00072 0.00011 0.00086 173 2PX 0.00194 0.00007 0.00004 0.00001 0.00058 174 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00058 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34149 173 2PX 0.00000 0.00000 0.42252 174 2PY 0.00000 0.00000 0.00000 0.29844 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42349 176 3S -0.02740 0.20762 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08936 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04067 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07769 180 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00718 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00089 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03360 0.09476 0.00000 0.00677 187 2S -0.00129 0.01887 0.05548 0.00000 0.00529 188 23 H 1S -0.00182 0.03177 0.00207 0.00000 0.09702 189 2S -0.00088 0.01389 0.00196 0.00000 0.06195 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06344 178 3PY 0.00000 0.00000 0.02919 179 3PZ 0.00000 0.00000 0.00000 0.05831 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03844 0.04906 0.00000 0.00084 0.00859 187 2S 0.02311 0.04170 0.00000 0.00051 0.00866 188 23 H 1S 0.04256 0.00079 0.00000 0.04066 -0.00134 189 2S 0.02634 0.00096 0.00000 0.02672 -0.00571 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 187 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 188 23 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 189 2S -0.00374 0.01139 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.22416 187 2S 0.11538 0.16292 188 23 H 1S -0.00074 -0.01175 0.22505 189 2S -0.01328 -0.04771 0.12849 0.21977 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68836 4 2PY 0.76738 5 2PZ 0.60141 6 3S 0.52880 7 3PX 0.24978 8 3PY 0.19742 9 3PZ 0.37926 10 4XX 0.00056 11 4YY 0.00282 12 4ZZ -0.01856 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00741 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68961 19 2PY 0.72281 20 2PZ 0.68573 21 3S 0.59377 22 3PX 0.22732 23 3PY 0.29307 24 3PZ 0.23822 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68961 34 2PY 0.72281 35 2PZ 0.68573 36 3S 0.59377 37 3PX 0.22731 38 3PY 0.29307 39 3PZ 0.23822 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00444 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99207 47 2S 0.70481 48 2PX 0.68836 49 2PY 0.76738 50 2PZ 0.60141 51 3S 0.52879 52 3PX 0.24978 53 3PY 0.19742 54 3PZ 0.37926 55 4XX 0.00056 56 4YY 0.00282 57 4ZZ -0.01856 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00741 61 5 H 1S 0.53036 62 2S 0.33891 63 6 H 1S 0.53036 64 2S 0.33891 65 7 C 1S 1.99264 66 2S 0.69815 67 2PX 0.60438 68 2PY 0.70706 69 2PZ 0.71234 70 3S 0.48229 71 3PX 0.13473 72 3PY 0.23682 73 3PZ 0.25908 74 4XX 0.00560 75 4YY -0.00070 76 4ZZ 0.00762 77 4XY 0.01050 78 4XZ 0.01486 79 4YZ 0.00797 80 8 H 1S 0.53953 81 2S 0.31924 82 9 C 1S 1.99264 83 2S 0.69815 84 2PX 0.60438 85 2PY 0.70705 86 2PZ 0.71233 87 3S 0.48229 88 3PX 0.13474 89 3PY 0.23681 90 3PZ 0.25908 91 4XX 0.00560 92 4YY -0.00070 93 4ZZ 0.00763 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00796 97 10 H 1S 0.53953 98 2S 0.31924 99 11 H 1S 0.53498 100 2S 0.33522 101 12 H 1S 0.53498 102 2S 0.33522 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72682 106 2PY 0.68418 107 2PZ 0.68604 108 3S 0.59557 109 3PX 0.33935 110 3PY 0.27163 111 3PZ 0.27918 112 4XX 0.00595 113 4YY -0.00232 114 4ZZ -0.00199 115 4XY 0.00707 116 4XZ 0.00963 117 4YZ 0.00714 118 14 H 1S 0.53027 119 2S 0.31902 120 15 H 1S 0.53167 121 2S 0.32674 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72682 125 2PY 0.68418 126 2PZ 0.68604 127 3S 0.59557 128 3PX 0.33935 129 3PY 0.27163 130 3PZ 0.27918 131 4XX 0.00595 132 4YY -0.00232 133 4ZZ -0.00199 134 4XY 0.00707 135 4XZ 0.00964 136 4YZ 0.00715 137 17 H 1S 0.53027 138 2S 0.31902 139 18 H 1S 0.53167 140 2S 0.32674 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89247 144 2PY 0.95957 145 2PZ 1.06566 146 3S 1.01998 147 3PX 0.48931 148 3PY 0.56353 149 3PZ 0.62279 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89247 159 2PY 0.95957 160 2PZ 1.06566 161 3S 1.01998 162 3PX 0.48930 163 3PY 0.56353 164 3PZ 0.62279 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72344 174 2PY 0.54088 175 2PZ 0.72449 176 3S 0.44539 177 3PX 0.23829 178 3PY 0.10384 179 3PZ 0.23915 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01366 183 4XY 0.01898 184 4XZ 0.00674 185 4YZ 0.02048 186 22 H 1S 0.54159 187 2S 0.31469 188 23 H 1S 0.54351 189 2S 0.33701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978405 0.345809 -0.051472 0.654520 0.366283 -0.047069 2 C 0.345809 5.070560 0.009578 -0.051472 -0.041981 0.005506 3 C -0.051472 0.009578 5.070554 0.345813 0.005506 -0.041981 4 C 0.654520 -0.051472 0.345813 4.978399 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592958 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592958 7 C -0.033691 0.347106 -0.048206 -0.017402 0.002220 0.000008 8 H 0.002430 -0.063392 0.003266 0.001583 0.000333 0.000010 9 C -0.017402 -0.048207 0.347106 -0.033691 0.000008 0.002220 10 H 0.001583 0.003266 -0.063391 0.002430 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033368 -0.039854 0.345635 -0.025716 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033510 0.005133 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030499 -0.004799 -0.000003 0.000493 16 C -0.025715 0.345634 -0.039854 -0.033368 0.003483 -0.000176 17 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 18 H -0.004799 -0.030499 0.001613 0.002125 0.000493 -0.000003 19 O 0.000846 -0.001099 -0.045172 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045170 -0.001098 0.000846 -0.000051 0.000003 21 C -0.000127 0.001073 0.001074 -0.000127 0.000001 0.000001 22 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 0.000000 23 H -0.000110 0.002677 0.002677 -0.000110 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033691 0.002430 -0.017402 0.001583 0.006776 -0.035311 2 C 0.347106 -0.063392 -0.048207 0.003266 -0.000011 0.370090 3 C -0.048206 0.003266 0.347106 -0.063391 0.370090 -0.000011 4 C -0.017402 0.001583 -0.033691 0.002430 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895971 0.375352 0.330848 -0.036493 0.005516 -0.036974 8 H 0.375352 0.614994 -0.036491 -0.006018 -0.000168 -0.004994 9 C 0.330848 -0.036491 4.895975 0.375352 -0.036973 0.005517 10 H -0.036493 -0.006018 0.375352 0.614996 -0.004994 -0.000168 11 H 0.005516 -0.000168 -0.036973 -0.004994 0.610100 0.000000 12 H -0.036974 -0.004994 0.005517 -0.000168 0.000000 0.610100 13 C -0.024580 0.000109 -0.025785 0.006120 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009893 0.000255 -0.001201 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025784 0.006120 -0.024579 0.000109 0.005162 -0.040577 17 H -0.009892 0.000255 0.002526 -0.000040 -0.000134 -0.001201 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O -0.032042 0.002697 0.227055 -0.042460 0.000839 -0.000074 20 O 0.227057 -0.042460 -0.032043 0.002697 -0.000074 0.000839 21 C -0.057774 0.005695 -0.057774 0.005695 -0.000360 -0.000360 22 H 0.002833 0.000247 0.002832 0.000247 -0.000002 -0.000002 23 H 0.002008 -0.000609 0.002009 -0.000609 0.000073 0.000073 13 14 15 16 17 18 1 C -0.033368 0.000880 0.002125 -0.025715 0.005133 -0.004799 2 C -0.039854 0.001503 0.001613 0.345634 -0.033510 -0.030499 3 C 0.345635 -0.033510 -0.030499 -0.039854 0.001503 0.001613 4 C -0.025716 0.005133 -0.004799 -0.033368 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024580 0.002526 0.000201 -0.025784 -0.009892 0.004510 8 H 0.000109 -0.000040 0.000008 0.006120 0.000255 -0.000159 9 C -0.025785 -0.009893 0.004510 -0.024579 0.002526 0.000201 10 H 0.006120 0.000255 -0.000159 0.000109 -0.000040 0.000008 11 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 13 C 5.086304 0.362106 0.368588 0.357691 -0.032811 -0.030335 14 H 0.362106 0.587267 -0.035696 -0.032810 -0.009997 0.004162 15 H 0.368588 -0.035696 0.591208 -0.030335 0.004162 -0.010651 16 C 0.357691 -0.032810 -0.030335 5.086303 0.362106 0.368588 17 H -0.032811 -0.009997 0.004162 0.362106 0.587271 -0.035696 18 H -0.030335 0.004162 -0.010651 0.368588 -0.035696 0.591208 19 O -0.001632 0.009460 0.000158 0.000883 -0.000389 -0.000019 20 O 0.000882 -0.000389 -0.000019 -0.001631 0.009458 0.000158 21 C 0.000600 -0.000480 0.000015 0.000600 -0.000480 0.000015 22 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 23 H -0.001135 0.000191 0.000022 -0.001135 0.000191 0.000022 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 2 C -0.001099 -0.045170 0.001073 -0.000425 0.002677 3 C -0.045172 -0.001098 0.001074 -0.000425 0.002677 4 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032042 0.227057 -0.057774 0.002833 0.002008 8 H 0.002697 -0.042460 0.005695 0.000247 -0.000609 9 C 0.227055 -0.032043 -0.057774 0.002832 0.002009 10 H -0.042460 0.002697 0.005695 0.000247 -0.000609 11 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 12 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 13 C -0.001632 0.000882 0.000600 0.000148 -0.001135 14 H 0.009460 -0.000389 -0.000480 0.000119 0.000191 15 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 16 C 0.000883 -0.001631 0.000600 0.000148 -0.001135 17 H -0.000389 0.009458 -0.000480 0.000119 0.000191 18 H -0.000019 0.000158 0.000015 -0.000002 0.000022 19 O 8.257471 -0.048517 0.264208 -0.033593 -0.053414 20 O -0.048517 8.257463 0.264212 -0.033594 -0.053412 21 C 0.264208 0.264212 4.641987 0.373226 0.352782 22 H -0.033593 -0.033594 0.373226 0.617846 -0.073474 23 H -0.053414 -0.053412 0.352782 -0.073474 0.701808 Mulliken charges: 1 1 C -0.118215 2 C -0.148795 3 C -0.148795 4 C -0.118213 5 H 0.130736 6 H 0.130736 7 C 0.126681 8 H 0.141230 9 C 0.126680 10 H 0.141230 11 H 0.129801 12 H 0.129801 13 C -0.280861 14 H 0.150711 15 H 0.141598 16 C -0.280863 17 H 0.150709 18 H 0.141598 19 O -0.507633 20 O -0.507630 21 C 0.206299 22 H 0.143722 23 H 0.119474 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 2 C -0.018994 3 C -0.018994 4 C 0.012523 7 C 0.267912 9 C 0.267910 13 C 0.011447 16 C 0.011444 19 O -0.507633 20 O -0.507630 21 C 0.469495 APT charges: 1 1 C -0.029109 2 C 0.045594 3 C 0.045597 4 C -0.029107 5 H 0.006840 6 H 0.006840 7 C 0.439889 8 H -0.066534 9 C 0.439883 10 H -0.066538 11 H -0.046242 12 H -0.046242 13 C 0.072400 14 H -0.023018 15 H -0.039031 16 C 0.072402 17 H -0.023021 18 H -0.039032 19 O -0.690624 20 O -0.690625 21 C 0.841335 22 H -0.075940 23 H -0.105716 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022269 2 C -0.000648 3 C -0.000645 4 C -0.022267 7 C 0.373355 9 C 0.373346 13 C 0.010351 16 C 0.010349 19 O -0.690624 20 O -0.690625 21 C 0.659679 Electronic spatial extent (au): = 1323.8302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3960 Y= 0.0000 Z= 0.1074 Tot= 1.4002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4608 YY= -66.6801 ZZ= -63.5025 XY= 0.0001 XZ= -2.2509 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4204 YY= -1.7990 ZZ= 1.3786 XY= 0.0001 XZ= -2.2509 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0210 YYY= 0.0003 ZZZ= -2.8523 XYY= 8.7966 XXY= -0.0003 XXZ= 1.5973 XZZ= -5.9699 YZZ= -0.0001 YYZ= -2.2181 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6778 YYYY= -446.1365 ZZZZ= -383.2214 XXXY= 0.0010 XXXZ= -18.3527 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 7.7484 ZZZY= 0.0004 XXYY= -234.1599 XXZZ= -209.6005 YYZZ= -135.8006 XXYZ= 0.0001 YYXZ= -4.0970 ZZXY= -0.0003 N-N= 6.768652478724D+02 E-N=-2.518922661909D+03 KE= 4.960157355358D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025954 2 O -19.151825 29.025934 3 O -10.276273 15.888566 4 O -10.237982 15.886702 5 O -10.237798 15.895172 6 O -10.192161 15.895091 7 O -10.192133 15.885742 8 O -10.185323 15.874786 9 O -10.184480 15.888910 10 O -10.182575 15.882785 11 O -10.182392 15.889138 12 O -1.082177 2.272895 13 O -0.991852 2.736010 14 O -0.862674 1.369828 15 O -0.752366 1.586220 16 O -0.749563 1.504880 17 O -0.741184 1.508020 18 O -0.641571 1.710394 19 O -0.618471 1.581008 20 O -0.592236 1.505154 21 O -0.587799 1.480945 22 O -0.527940 1.019401 23 O -0.509555 1.090726 24 O -0.497703 1.537365 25 O -0.485261 1.473047 26 O -0.448350 1.148064 27 O -0.437956 1.530573 28 O -0.433306 1.390754 29 O -0.405299 1.380771 30 O -0.405047 1.341081 31 O -0.394956 1.177236 32 O -0.386051 1.201103 33 O -0.376007 1.489378 34 O -0.351926 1.596016 35 O -0.335976 2.231884 36 O -0.323674 1.653040 37 O -0.307109 1.458597 38 O -0.299961 1.564056 39 O -0.262196 2.082038 40 O -0.261265 1.597205 41 O -0.237739 1.751400 42 V 0.012000 1.420132 43 V 0.081308 0.928665 44 V 0.101523 1.057320 45 V 0.109082 0.991338 46 V 0.130889 1.874939 47 V 0.135913 1.155997 48 V 0.140623 1.546272 49 V 0.144991 1.066023 50 V 0.154701 1.194979 51 V 0.171911 1.351388 52 V 0.173281 1.563328 53 V 0.176100 1.276569 54 V 0.202037 1.723221 55 V 0.205301 1.205808 56 V 0.210662 1.601255 57 V 0.220248 1.666716 58 V 0.223661 1.690863 59 V 0.227623 1.186305 60 V 0.239902 1.564346 61 V 0.246761 1.897429 62 V 0.255220 1.660943 63 V 0.280588 1.671475 64 V 0.317080 2.495947 65 V 0.345307 1.893835 66 V 0.398420 2.188162 67 V 0.422381 2.114838 68 V 0.487679 1.683285 69 V 0.500290 1.875165 70 V 0.516247 1.797065 71 V 0.538624 1.935860 72 V 0.552044 2.649851 73 V 0.555046 2.022765 74 V 0.564203 2.301484 75 V 0.595793 2.315350 76 V 0.595975 2.435888 77 V 0.611268 2.342525 78 V 0.622502 2.207503 79 V 0.635243 2.521454 80 V 0.640664 2.283248 81 V 0.667158 2.358668 82 V 0.675207 2.460642 83 V 0.678646 2.701703 84 V 0.710879 2.371488 85 V 0.711424 2.257627 86 V 0.768246 2.207107 87 V 0.784690 2.153854 88 V 0.807883 2.693051 89 V 0.810954 2.249112 90 V 0.825020 2.395168 91 V 0.831575 2.609340 92 V 0.845346 2.784298 93 V 0.848274 2.793092 94 V 0.852551 2.492458 95 V 0.864612 2.688609 96 V 0.867536 2.607172 97 V 0.880273 2.586402 98 V 0.899005 2.533282 99 V 0.916039 2.689586 100 V 0.920733 2.403160 101 V 0.933738 2.518607 102 V 0.940909 2.862103 103 V 0.948588 2.797676 104 V 0.963654 2.540039 105 V 1.026851 2.599838 106 V 1.032039 2.802218 107 V 1.087932 2.312715 108 V 1.106533 2.872677 109 V 1.112262 3.112621 110 V 1.160066 2.386031 111 V 1.174773 2.557344 112 V 1.198237 2.562479 113 V 1.213520 2.288426 114 V 1.256062 2.482558 115 V 1.304672 2.609079 116 V 1.330202 2.550739 117 V 1.373092 2.938764 118 V 1.392202 2.868315 119 V 1.485192 2.626404 120 V 1.488911 2.678659 121 V 1.532431 2.725609 122 V 1.583324 2.743473 123 V 1.609014 2.758698 124 V 1.626602 2.900237 125 V 1.638743 2.834853 126 V 1.671429 2.897538 127 V 1.699200 2.985521 128 V 1.712277 3.009245 129 V 1.743312 2.988729 130 V 1.766135 3.038641 131 V 1.771449 3.106315 132 V 1.781169 3.047464 133 V 1.835465 3.348013 134 V 1.837231 3.057170 135 V 1.871272 3.326121 136 V 1.905986 3.274556 137 V 1.925459 3.387271 138 V 1.932743 3.290449 139 V 1.997070 3.524714 140 V 2.011353 3.877436 141 V 2.014800 3.693291 142 V 2.021800 3.390619 143 V 2.051460 3.637521 144 V 2.056810 3.502653 145 V 2.072640 3.515837 146 V 2.096449 3.527772 147 V 2.124986 3.542218 148 V 2.129598 3.629603 149 V 2.187394 3.452618 150 V 2.210556 3.741678 151 V 2.216135 3.874096 152 V 2.244102 3.805534 153 V 2.263058 3.675218 154 V 2.310600 3.759587 155 V 2.366547 3.767877 156 V 2.373215 3.814509 157 V 2.391251 3.785441 158 V 2.412309 3.733736 159 V 2.441119 4.009353 160 V 2.463008 3.895703 161 V 2.468405 3.928993 162 V 2.488331 3.944705 163 V 2.544576 3.988173 164 V 2.572850 4.036148 165 V 2.623850 4.313175 166 V 2.669987 4.162893 167 V 2.676449 4.200235 168 V 2.695472 4.183648 169 V 2.706659 4.236159 170 V 2.726976 4.238452 171 V 2.777143 4.474614 172 V 2.821686 4.340401 173 V 2.825675 4.374271 174 V 2.868953 4.648008 175 V 2.898678 4.626138 176 V 2.926803 4.663730 177 V 2.990704 4.591519 178 V 3.155917 5.126503 179 V 4.018623 10.853837 180 V 4.174554 10.154298 181 V 4.213988 10.609834 182 V 4.268060 10.215089 183 V 4.274140 10.388624 184 V 4.414579 10.638162 185 V 4.428034 10.558986 186 V 4.560082 10.554889 187 V 4.564667 10.637040 188 V 4.712800 11.132526 189 V 5.031553 12.107927 Total kinetic energy from orbitals= 4.960157355358D+02 Exact polarizability: 96.226 0.000 87.400 -6.490 0.000 78.986 Approx polarizability: 131.483 0.000 142.570 -10.746 0.001 114.203 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 --- -9.1088 -1.7492 -0.0009 -0.0008 -0.0004 6.7287 Low frequencies --- 109.3436 159.8465 236.6359 Diagonal vibrational polarizability: 12.0832266 3.4695084 9.7803279 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 -- 109.3417 159.8444 236.6352 Red. masses -- 5.2681 2.3092 4.1919 Frc consts -- 0.0371 0.0348 0.1383 IR Inten -- 0.0518 7.8234 4.4624 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 5 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 6 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 7 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 8 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 9 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 10 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 11 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 12 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 14 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 15 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 16 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 17 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 18 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 19 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 20 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 21 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 23 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 4 5 6 A A A Frequencies -- 250.3918 349.9565 366.8702 Red. masses -- 1.8140 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0724 1.3638 0.0506 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 2 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 3 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 5 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 6 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 7 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 8 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 9 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 10 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 11 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 12 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 13 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 14 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 15 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 16 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 17 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 18 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 19 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 20 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 21 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 23 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 397.2806 489.1231 584.4387 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4113 1.9199 0.3603 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 2 6 0.10 0.04 0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 0.02 4 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 5 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 6 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 7 6 0.09 -0.09 0.04 -0.02 0.00 0.11 0.09 0.03 0.00 8 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 9 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 10 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 11 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 12 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 13 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 14 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 15 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 16 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 17 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 18 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 19 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 20 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 22 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 23 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 621.1087 638.8540 717.0303 Red. masses -- 3.7255 5.9226 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3727 4.0473 37.2640 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.06 0.14 -0.14 0.01 0.07 0.04 0.00 0.12 2 6 0.02 0.03 -0.13 0.03 0.30 -0.01 0.02 0.03 0.02 3 6 -0.02 0.03 0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 4 6 -0.16 0.06 -0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 5 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 6 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 7 6 -0.05 0.05 -0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 8 1 -0.20 -0.07 -0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 9 6 0.05 0.05 0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 10 1 0.20 -0.07 0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 11 1 -0.02 0.03 -0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 12 1 0.02 0.03 0.05 0.10 0.29 -0.04 0.03 0.03 0.03 13 6 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 14 1 -0.07 -0.04 0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 15 1 -0.07 -0.09 0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 16 6 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 17 1 0.07 -0.04 -0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 18 1 0.07 -0.09 -0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 19 8 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 20 8 -0.04 0.02 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 21 6 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 22 1 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 23 1 0.00 -0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 13 14 15 A A A Frequencies -- 743.9902 793.4587 797.3708 Red. masses -- 9.8932 5.1446 3.9112 Frc consts -- 3.2264 1.9083 1.4652 IR Inten -- 0.2184 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 2 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 3 6 -0.04 0.04 -0.01 0.08 0.11 0.01 -0.08 0.20 0.02 4 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 5 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 6 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 7 6 0.12 -0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 8 1 0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 9 6 0.12 0.17 0.00 -0.02 0.20 0.14 0.03 0.11 0.18 10 1 0.03 0.05 0.05 0.00 0.16 0.18 0.17 0.25 0.13 11 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 12 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 13 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 14 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 15 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 16 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 17 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 18 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 19 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 20 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 21 6 -0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 22 1 -0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 23 1 -0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 -0.05 16 17 18 A A A Frequencies -- 832.7665 835.2440 870.3114 Red. masses -- 1.5259 2.6285 2.1868 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4232 4.5317 7.1582 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 2 6 -0.02 0.05 -0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 3 6 -0.02 -0.05 -0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 4 6 0.06 -0.01 -0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 5 1 0.07 0.01 -0.02 -0.14 0.20 0.13 0.07 0.01 0.19 6 1 0.07 -0.01 -0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 7 6 0.02 0.00 0.03 0.06 0.06 0.09 0.02 0.10 -0.06 8 1 -0.01 -0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 9 6 0.02 0.00 0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 10 1 -0.01 0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 11 1 0.00 -0.05 -0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 12 1 0.00 0.05 -0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 13 6 -0.10 -0.05 0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 14 1 0.19 -0.34 0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 15 1 0.23 0.28 -0.22 0.01 0.16 0.23 0.10 0.31 -0.15 16 6 -0.10 0.05 0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 17 1 0.19 0.34 0.34 0.01 0.16 -0.32 0.11 0.03 0.05 18 1 0.23 -0.28 -0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 19 8 -0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 20 8 -0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 22 1 0.00 0.00 -0.01 0.00 0.10 0.00 -0.02 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 19 20 21 A A A Frequencies -- 952.4057 962.5274 964.1258 Red. masses -- 2.2599 2.4479 1.3995 Frc consts -- 1.2077 1.3362 0.7665 IR Inten -- 14.9793 0.2374 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.08 0.14 0.04 -0.07 -0.09 0.00 -0.07 2 6 0.08 -0.04 0.02 -0.13 0.11 0.05 0.03 0.01 -0.01 3 6 -0.08 -0.04 -0.02 -0.13 -0.11 0.05 -0.03 0.01 0.01 4 6 0.07 0.02 -0.08 0.14 -0.04 -0.07 0.09 0.00 0.07 5 1 -0.35 0.22 -0.19 0.14 0.05 -0.10 0.20 0.08 0.62 6 1 0.35 0.22 0.19 0.14 -0.05 -0.10 -0.20 0.08 -0.62 7 6 0.01 0.00 -0.12 -0.02 0.01 0.01 -0.02 -0.01 -0.02 8 1 0.07 -0.18 -0.19 -0.02 -0.02 -0.01 -0.04 -0.05 -0.03 9 6 -0.01 0.00 0.12 -0.02 -0.01 0.01 0.02 -0.01 0.02 10 1 -0.07 -0.18 0.19 -0.02 0.02 -0.01 0.04 -0.05 0.03 11 1 -0.25 -0.05 -0.02 -0.41 -0.12 0.24 -0.10 0.00 0.05 12 1 0.25 -0.05 0.02 -0.41 0.12 0.24 0.10 0.00 -0.05 13 6 -0.05 0.01 -0.02 0.01 0.08 -0.01 -0.04 -0.01 -0.02 14 1 0.03 0.06 0.18 -0.06 0.37 0.10 0.03 -0.01 0.12 15 1 0.04 0.00 -0.17 -0.09 -0.07 0.04 0.05 -0.02 -0.15 16 6 0.05 0.01 0.02 0.01 -0.08 -0.01 0.04 -0.01 0.02 17 1 -0.03 0.06 -0.18 -0.06 -0.37 0.10 -0.03 -0.01 -0.12 18 1 -0.04 0.00 0.17 -0.09 0.07 0.04 -0.05 -0.02 0.15 19 8 -0.01 0.07 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 20 8 0.01 0.07 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 21 6 0.00 -0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 -0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 23 1 0.00 -0.08 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 987.5825 999.4911 1025.1706 Red. masses -- 2.7312 4.8967 4.5449 Frc consts -- 1.5694 2.8821 2.8143 IR Inten -- 37.0480 16.5981 10.8146 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 2 6 -0.05 -0.08 0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 0.05 -0.08 -0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 -0.06 0.02 0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 5 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 6 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 7 6 0.09 0.05 -0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 8 1 0.27 0.01 -0.06 0.34 -0.06 -0.10 0.30 -0.20 0.07 9 6 -0.09 0.05 0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 10 1 -0.27 0.01 0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 11 1 0.20 -0.08 -0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 12 1 -0.20 -0.08 0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 13 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 14 1 -0.04 0.06 -0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 15 1 -0.08 0.07 0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 16 6 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 17 1 0.04 0.06 0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 18 1 0.08 0.07 -0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 19 8 -0.03 0.08 0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 20 8 0.03 0.08 -0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 21 6 0.00 -0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 -0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 23 1 0.00 -0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 1029.8029 1052.1567 1066.6525 Red. masses -- 2.4746 2.1469 3.1901 Frc consts -- 1.5462 1.4003 2.1385 IR Inten -- 8.0640 1.0833 11.8165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 0.00 0.04 0.03 -0.04 0.02 -0.02 2 6 0.08 0.05 -0.07 0.01 -0.05 -0.16 0.10 0.00 0.02 3 6 0.08 -0.05 -0.07 -0.01 -0.05 0.16 -0.10 0.00 -0.02 4 6 -0.04 0.01 0.03 0.00 0.04 -0.03 0.04 0.02 0.02 5 1 0.06 -0.20 -0.06 -0.10 0.18 0.05 -0.09 0.17 0.10 6 1 0.06 0.20 -0.06 0.10 0.18 -0.05 0.09 0.17 -0.10 7 6 -0.05 -0.10 -0.01 0.07 0.05 0.07 0.16 -0.05 -0.07 8 1 -0.12 -0.41 -0.13 0.09 0.17 0.12 -0.02 -0.05 -0.06 9 6 -0.05 0.10 -0.01 -0.07 0.05 -0.07 -0.16 -0.05 0.07 10 1 -0.12 0.41 -0.13 -0.09 0.17 -0.12 0.02 -0.05 0.06 11 1 0.04 -0.04 0.00 -0.02 -0.06 0.54 -0.35 -0.01 -0.01 12 1 0.04 0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 13 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 14 1 0.03 0.15 0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.30 15 1 0.01 0.36 0.14 -0.01 -0.12 -0.09 -0.12 -0.06 0.33 16 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 17 1 0.03 -0.15 0.10 -0.02 -0.11 0.14 0.07 0.08 0.30 18 1 0.01 -0.36 0.14 0.01 -0.12 0.09 0.12 -0.06 -0.33 19 8 0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 -0.05 -0.07 20 8 0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 -0.05 0.07 21 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 22 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 23 1 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 28 29 30 A A A Frequencies -- 1092.5873 1117.4943 1138.1388 Red. masses -- 2.8445 2.7895 2.1737 Frc consts -- 2.0006 2.0524 1.6590 IR Inten -- 24.3456 12.5923 130.3971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 -0.01 0.01 2 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 0.02 -0.01 -0.01 3 6 0.06 -0.03 0.16 0.09 -0.01 0.01 0.02 0.01 -0.01 4 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 5 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 0.13 -0.27 -0.08 6 1 0.18 0.17 0.05 -0.03 -0.08 0.01 0.13 0.27 -0.08 7 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 8 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 9 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 10 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.02 -0.27 0.11 11 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 12 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 13 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 14 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 15 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.07 16 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 17 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 18 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 19 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.09 20 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.19 22 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.24 23 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 -0.21 31 32 33 A A A Frequencies -- 1155.0806 1169.3512 1191.2121 Red. masses -- 1.2969 1.0812 2.0004 Frc consts -- 1.0194 0.8711 1.6724 IR Inten -- 26.4626 8.3674 110.8752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 2 6 0.01 0.02 0.03 0.01 0.02 0.02 -0.02 -0.01 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.02 0.02 -0.02 0.01 -0.02 4 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 5 1 -0.22 0.43 0.14 -0.16 0.30 0.08 0.05 -0.10 -0.04 6 1 -0.22 -0.43 0.14 -0.16 -0.30 0.08 0.05 0.10 -0.04 7 6 0.02 -0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 0.03 8 1 -0.04 -0.23 -0.11 0.07 0.23 0.10 0.07 0.18 0.08 9 6 0.02 0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 0.03 10 1 -0.04 0.23 -0.11 0.07 -0.23 0.10 0.07 -0.18 0.08 11 1 0.24 -0.02 0.02 -0.15 -0.02 -0.32 0.00 0.01 -0.09 12 1 0.24 0.02 0.02 -0.15 0.02 -0.32 0.00 -0.01 -0.09 13 6 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 14 1 -0.01 0.11 0.08 0.01 0.01 -0.02 0.00 0.04 0.04 15 1 0.00 -0.05 -0.04 -0.01 0.34 0.25 -0.01 0.04 0.04 16 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.01 -0.11 0.08 0.01 -0.01 -0.02 0.00 -0.04 0.04 18 1 0.00 0.05 -0.04 -0.01 -0.34 0.25 -0.01 -0.04 0.04 19 8 -0.02 0.01 0.04 0.01 -0.01 -0.01 0.11 0.00 -0.02 20 8 -0.02 -0.01 0.04 0.01 0.01 -0.01 0.11 0.00 -0.02 21 6 -0.02 0.00 -0.09 0.01 0.00 0.03 -0.21 0.00 -0.04 22 1 -0.11 0.00 0.26 0.04 0.00 -0.09 -0.36 0.00 0.62 23 1 0.29 0.00 -0.12 -0.09 0.00 0.04 0.49 0.00 -0.13 34 35 36 A A A Frequencies -- 1208.3839 1219.2729 1268.6822 Red. masses -- 1.2855 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3809 0.0096 0.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 2 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 3 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 4 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 5 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 6 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 7 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 8 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 -0.05 0.15 0.03 9 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 10 1 0.06 -0.05 0.02 0.02 -0.07 0.03 0.05 0.15 -0.03 11 1 0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 0.06 12 1 0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 -0.06 13 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 14 1 -0.02 0.40 0.34 0.00 0.00 0.01 -0.04 0.40 0.13 15 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 -0.04 -0.39 -0.10 16 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 17 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 0.40 -0.13 18 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 0.04 -0.39 0.10 19 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 23 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1289.1726 1303.4502 1326.1203 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3077 IR Inten -- 3.0135 0.5973 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 2 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 3 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 4 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 5 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 6 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 7 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 8 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.09 9 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 10 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.09 11 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 12 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 13 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 14 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.23 0.15 15 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 16 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 17 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.23 -0.15 18 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 19 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 20 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 40 41 42 A A A Frequencies -- 1338.2055 1348.1808 1372.8799 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.02 0.01 -0.02 0.01 0.01 2 6 -0.05 0.01 -0.01 0.04 0.01 0.05 0.09 -0.05 -0.01 3 6 0.05 0.01 0.01 -0.04 0.01 -0.05 0.09 0.05 -0.01 4 6 0.02 0.04 -0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 5 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 -0.03 0.03 0.03 6 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 -0.03 -0.03 0.03 7 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 0.12 0.00 8 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 0.06 -0.34 -0.19 9 6 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 -0.12 0.00 10 1 0.13 0.43 -0.17 0.07 -0.14 0.06 0.06 0.34 -0.19 11 1 -0.34 0.00 -0.04 0.14 0.00 0.35 -0.47 0.04 0.00 12 1 0.34 0.00 0.04 -0.14 0.00 -0.35 -0.47 -0.04 0.00 13 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 -0.05 -0.02 14 1 0.01 0.15 0.12 0.00 0.18 0.17 -0.01 0.19 0.20 15 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 0.08 0.06 16 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 0.05 -0.02 17 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 -0.19 0.20 18 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 -0.08 0.06 19 8 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 20 8 0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 0.04 23 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1379.6327 1394.4720 1397.2969 Red. masses -- 1.2491 1.4868 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2719 0.2832 1.3809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 2 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 3 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 4 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 5 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 6 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 7 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 8 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 9 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 10 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -0.14 0.09 11 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 12 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 13 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 14 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 15 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 16 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 17 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 18 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 19 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 20 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 23 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1410.5410 1458.0815 1523.1330 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7547 1.5990 1.4687 IR Inten -- 0.5753 9.2595 1.1228 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 3 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 4 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.20 0.42 0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 6 1 0.20 0.42 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 7 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 8 1 0.35 0.20 0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 9 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 10 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 0.01 0.00 0.00 11 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 12 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 13 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 14 1 -0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 15 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 16 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 17 1 0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 0.27 0.32 18 1 0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 19 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1540.9167 1590.5830 1688.6079 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4815 4.9267 1.0687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 8 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 11 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 -0.13 12 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 13 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 14 1 0.29 -0.26 0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 15 1 -0.32 -0.24 0.27 -0.05 -0.03 0.05 -0.04 0.00 0.05 16 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 17 1 0.29 0.26 0.31 0.05 0.05 0.04 0.04 0.01 0.06 18 1 -0.32 0.24 0.27 -0.05 0.03 0.05 -0.04 0.00 0.05 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 23 1 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.4166 3066.3910 3068.3259 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8762 6.0790 IR Inten -- 101.8046 16.4992 90.0212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 0.04 0.10 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.40 0.16 -0.19 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.40 0.17 -0.26 -0.02 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 -0.40 0.16 0.19 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.40 0.17 0.26 -0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 23 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 55 56 57 A A A Frequencies -- 3073.5189 3076.0716 3087.1146 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0513 5.9232 6.1028 IR Inten -- 1.7460 33.7301 74.9712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 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 -0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 8 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 9 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 10 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 11 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 12 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 13 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 14 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 15 1 -0.06 0.02 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 16 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 17 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 18 1 0.06 0.03 0.04 0.38 0.16 0.24 0.09 0.04 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3095.8765 3099.6138 3100.3930 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2378 0.1993 5.5071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 6 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 8 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 0.29 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 10 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 11 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 12 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 13 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 14 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 15 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 -0.09 0.04 -0.06 16 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 17 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 18 1 0.05 0.02 0.03 0.37 0.17 0.26 -0.09 -0.04 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0257 3183.2190 3205.5097 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4626 8.3748 31.6051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.04 0.02 5 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 6 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.218501528.160441667.68110 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01148 1.18099 1.08219 Zero-point vibrational energy 525835.8 (Joules/Mol) 125.67778 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.32 229.98 340.46 360.26 503.51 (Kelvin) 527.84 571.60 703.74 840.88 893.64 919.17 1031.65 1070.43 1141.61 1147.24 1198.16 1201.73 1252.18 1370.30 1384.86 1387.16 1420.91 1438.04 1474.99 1481.65 1513.82 1534.67 1571.99 1607.82 1637.53 1661.90 1682.43 1713.89 1738.59 1754.26 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.27 1984.98 2006.33 2010.40 2029.45 2097.85 2191.45 2217.03 2288.49 2429.53 4291.03 4411.85 4414.63 4422.10 4425.78 4441.66 4454.27 4459.65 4460.77 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167560 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417320 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.783 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.600 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.552 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.846877D-77 -77.072180 -177.465253 Total V=0 0.112244D+16 15.050162 34.654279 Vib (Bot) 0.212229D-90 -90.673196 -208.782749 Vib (Bot) 1 0.187340D+01 0.272630 0.627753 Vib (Bot) 2 0.126483D+01 0.102030 0.234934 Vib (Bot) 3 0.829884D+00 -0.080983 -0.186470 Vib (Bot) 4 0.779321D+00 -0.108284 -0.249333 Vib (Bot) 5 0.527222D+00 -0.278006 -0.640134 Vib (Bot) 6 0.497306D+00 -0.303376 -0.698549 Vib (Bot) 7 0.449532D+00 -0.347239 -0.799548 Vib (Bot) 8 0.339246D+00 -0.469486 -1.081031 Vib (Bot) 9 0.259572D+00 -0.585741 -1.348719 Vib (V=0) 0.281285D+02 1.449146 3.336783 Vib (V=0) 1 0.243897D+01 0.387207 0.891577 Vib (V=0) 2 0.186007D+01 0.269529 0.620613 Vib (V=0) 3 0.146887D+01 0.166983 0.384493 Vib (V=0) 4 0.142593D+01 0.154097 0.354822 Vib (V=0) 5 0.122661D+01 0.088707 0.204255 Vib (V=0) 6 0.120520D+01 0.081061 0.186649 Vib (V=0) 7 0.117237D+01 0.069064 0.159026 Vib (V=0) 8 0.110422D+01 0.043057 0.099143 Vib (V=0) 9 0.106336D+01 0.026682 0.061437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733437 13.201725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070005 -0.000047275 0.000038525 2 6 -0.000072063 0.000032260 -0.000027197 3 6 -0.000071918 -0.000032817 -0.000026643 4 6 0.000069799 0.000047154 0.000038435 5 1 0.000000485 -0.000008382 -0.000004494 6 1 0.000000504 0.000008392 -0.000004508 7 6 0.000055562 -0.000087861 -0.000021075 8 1 0.000019299 0.000014490 0.000026699 9 6 0.000055742 0.000088563 -0.000020017 10 1 0.000018970 -0.000014019 0.000026981 11 1 0.000000318 -0.000013087 0.000003696 12 1 0.000000318 0.000013142 0.000003846 13 6 -0.000002634 -0.000059504 0.000021710 14 1 -0.000042919 0.000008608 -0.000009881 15 1 0.000010226 0.000010786 0.000020296 16 6 -0.000002231 0.000059505 0.000022538 17 1 -0.000042937 -0.000008541 -0.000010235 18 1 0.000010180 -0.000010614 0.000020175 19 8 -0.000075504 0.000086970 -0.000081277 20 8 -0.000076366 -0.000088733 -0.000079394 21 6 0.000226440 0.000001110 0.000203692 22 1 -0.000092560 0.000000315 -0.000026902 23 1 -0.000058716 -0.000000461 -0.000114970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226440 RMS 0.000057588 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108698 RMS 0.000024611 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00336 0.00348 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04109 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09558 0.09872 0.10192 Eigenvalues --- 0.10741 0.11117 0.11252 0.11538 0.12616 Eigenvalues --- 0.17422 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24770 0.25538 0.26824 Eigenvalues --- 0.27084 0.29636 0.30007 0.31822 0.32073 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 70.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045491 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R5 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R6 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R7 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R12 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R13 2.93784 0.00007 0.00000 0.00038 0.00038 2.93822 R14 2.69873 -0.00005 0.00000 -0.00020 -0.00020 2.69854 R15 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R16 2.69874 -0.00005 0.00000 -0.00020 -0.00020 2.69854 R17 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R18 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R19 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R20 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R21 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R22 2.66897 0.00009 0.00000 0.00039 0.00039 2.66936 R23 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.07299 -0.00008 0.00000 -0.00036 -0.00036 2.07262 R25 2.08389 -0.00011 0.00000 -0.00043 -0.00043 2.08345 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A3 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A4 1.85620 0.00000 0.00000 -0.00009 -0.00009 1.85611 A5 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A7 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A8 1.89968 0.00004 0.00000 0.00026 0.00026 1.89995 A9 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A10 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A11 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A12 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A13 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A14 1.89967 0.00004 0.00000 0.00027 0.00027 1.89995 A15 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A16 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A17 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A18 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A19 1.91031 0.00001 0.00000 -0.00001 -0.00001 1.91030 A20 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A21 1.98790 0.00001 0.00000 0.00035 0.00035 1.98825 A22 1.95308 0.00000 0.00000 -0.00005 -0.00005 1.95302 A23 1.86948 -0.00002 0.00000 -0.00016 -0.00016 1.86932 A24 1.83113 0.00002 0.00000 0.00000 0.00000 1.83113 A25 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A26 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A27 1.98788 0.00001 0.00000 0.00037 0.00037 1.98825 A28 1.95307 0.00000 0.00000 -0.00005 -0.00005 1.95302 A29 1.83113 0.00002 0.00000 0.00000 0.00000 1.83113 A30 1.86949 -0.00002 0.00000 -0.00016 -0.00016 1.86932 A31 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A32 1.90203 0.00001 0.00000 0.00004 0.00004 1.90208 A33 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A34 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A35 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A36 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A37 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A38 1.90259 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A39 1.90203 0.00001 0.00000 0.00004 0.00004 1.90208 A40 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A41 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A42 1.86675 -0.00001 0.00000 -0.00029 -0.00029 1.86646 A43 1.90426 -0.00002 0.00000 -0.00025 -0.00025 1.90401 A44 1.90426 -0.00002 0.00000 -0.00025 -0.00025 1.90401 A45 1.89051 0.00000 0.00000 -0.00023 -0.00023 1.89027 A46 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A47 1.92853 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A48 1.90357 -0.00001 0.00000 -0.00015 -0.00015 1.90341 A49 1.92854 -0.00002 0.00000 -0.00017 -0.00017 1.92838 A50 1.90873 0.00006 0.00000 0.00085 0.00085 1.90958 D1 -1.02904 -0.00002 0.00000 -0.00023 -0.00023 -1.02928 D2 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D3 1.00825 0.00001 0.00000 0.00002 0.00002 1.00827 D4 2.12764 -0.00002 0.00000 -0.00040 -0.00040 2.12724 D5 0.02377 0.00000 0.00000 -0.00029 -0.00029 0.02348 D6 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12612 0.00000 0.00000 -0.00017 -0.00017 -3.12629 D9 3.12612 0.00000 0.00000 0.00017 0.00017 3.12629 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17195 0.00001 0.00000 0.00028 0.00028 -1.17167 D12 0.97522 0.00000 0.00000 0.00012 0.00012 0.97534 D13 3.01933 0.00002 0.00000 0.00026 0.00026 3.01958 D14 0.96323 0.00000 0.00000 0.00024 0.00024 0.96346 D15 3.11040 0.00000 0.00000 0.00008 0.00008 3.11048 D16 -1.12868 0.00001 0.00000 0.00021 0.00021 -1.12847 D17 3.08305 0.00001 0.00000 0.00022 0.00022 3.08327 D18 -1.05296 0.00001 0.00000 0.00006 0.00006 -1.05290 D19 0.99115 0.00002 0.00000 0.00019 0.00019 0.99134 D20 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D21 -3.08732 -0.00001 0.00000 -0.00023 -0.00023 -3.08754 D22 1.16424 0.00000 0.00000 0.00014 0.00014 1.16438 D23 1.05256 0.00001 0.00000 0.00001 0.00001 1.05257 D24 -1.07841 -0.00001 0.00000 -0.00021 -0.00021 -1.07862 D25 -3.11004 0.00001 0.00000 0.00017 0.00017 -3.10988 D26 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D27 1.03274 0.00000 0.00000 -0.00017 -0.00017 1.03256 D28 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D29 1.02904 0.00002 0.00000 0.00024 0.00024 1.02928 D30 -2.12765 0.00002 0.00000 0.00041 0.00041 -2.12724 D31 3.13292 0.00000 0.00000 0.00012 0.00012 3.13305 D32 -0.02377 0.00000 0.00000 0.00029 0.00029 -0.02348 D33 -1.00825 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D34 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D35 -0.97519 0.00000 0.00000 -0.00015 -0.00015 -0.97534 D36 1.17199 -0.00001 0.00000 -0.00032 -0.00032 1.17167 D37 -3.01929 -0.00002 0.00000 -0.00030 -0.00030 -3.01958 D38 -3.11038 0.00000 0.00000 -0.00010 -0.00010 -3.11048 D39 -0.96320 0.00000 0.00000 -0.00026 -0.00026 -0.96346 D40 1.12871 -0.00001 0.00000 -0.00024 -0.00024 1.12847 D41 1.05299 -0.00001 0.00000 -0.00009 -0.00009 1.05290 D42 -3.08302 -0.00001 0.00000 -0.00025 -0.00025 -3.08327 D43 -0.99111 -0.00002 0.00000 -0.00023 -0.00023 -0.99134 D44 3.08731 0.00001 0.00000 0.00023 0.00023 3.08754 D45 -1.16423 0.00000 0.00000 -0.00014 -0.00014 -1.16438 D46 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D47 1.07840 0.00001 0.00000 0.00021 0.00021 1.07862 D48 3.11004 -0.00001 0.00000 -0.00016 -0.00016 3.10988 D49 -1.05257 -0.00001 0.00000 0.00000 0.00000 -1.05257 D50 -1.03274 0.00000 0.00000 0.00018 0.00018 -1.03256 D51 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D52 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 -2.12167 0.00000 0.00000 0.00017 0.00017 -2.12149 D55 2.14033 0.00001 0.00000 0.00039 0.00039 2.14072 D56 2.12161 0.00000 0.00000 -0.00012 -0.00012 2.12149 D57 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D58 -2.02123 0.00001 0.00000 0.00025 0.00025 -2.02097 D59 -2.14039 -0.00001 0.00000 -0.00033 -0.00033 -2.14072 D60 2.02115 -0.00001 0.00000 -0.00017 -0.00017 2.02097 D61 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D62 -1.89024 0.00001 0.00000 0.00106 0.00106 -1.88918 D63 2.27815 0.00000 0.00000 0.00096 0.00096 2.27911 D64 0.19991 0.00000 0.00000 0.00109 0.00109 0.20101 D65 1.89030 -0.00001 0.00000 -0.00112 -0.00112 1.88918 D66 -0.19984 0.00000 0.00000 -0.00117 -0.00117 -0.20100 D67 -2.27808 0.00000 0.00000 -0.00103 -0.00103 -2.27911 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10577 0.00000 0.00000 0.00003 0.00003 2.10580 D70 -2.09986 -0.00001 0.00000 -0.00012 -0.00012 -2.09998 D71 -2.10576 0.00000 0.00000 -0.00004 -0.00004 -2.10580 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 2.07756 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D74 2.09986 0.00001 0.00000 0.00012 0.00012 2.09998 D75 -2.07756 0.00001 0.00000 0.00015 0.00015 -2.07740 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33381 -0.00001 0.00000 0.00190 0.00190 0.33570 D78 2.40355 -0.00002 0.00000 0.00149 0.00149 2.40504 D79 -1.78097 0.00004 0.00000 0.00234 0.00234 -1.77862 D80 -0.33384 0.00001 0.00000 -0.00186 -0.00186 -0.33570 D81 -2.40359 0.00002 0.00000 -0.00145 -0.00145 -2.40504 D82 1.78093 -0.00004 0.00000 -0.00230 -0.00230 1.77862 Item Value Threshold Converged? 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THOREAU Job cpu time: 0 days 0 hours 11 minutes 34.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 14:05:40 2018.