Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9740. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_ful l_molecule_b3lyp_minimisation.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 2.02123 0.67101 -0.65912 C 0.79299 1.30236 -0.0296 C 0.79302 -1.30235 -0.02947 C 2.02123 -0.67101 -0.65913 H 2.80152 1.30839 -1.04295 H 2.80144 -1.30841 -1.04307 C -0.41769 0.77871 -0.85066 H -0.45582 1.23088 -1.86014 H 0.81864 -2.40913 -0.04047 H 0.81857 2.40913 -0.04071 C 0.69381 -0.77201 1.42432 H -0.22467 -1.16688 1.89441 H 1.54073 -1.15905 2.01668 C 0.69356 0.77215 1.42423 H -0.22527 1.16679 1.89395 H 1.54009 1.15951 2.01689 C -0.41765 -0.77879 -0.85058 H -0.4557 -1.23098 -1.86009 C -2.29463 -0.00002 0.33655 H -2.11884 0. 1.42148 H -3.34964 0.00007 0.02724 O -1.67538 1.15771 -0.25141 O -1.6754 -1.1578 -0.25139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 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(2,10) 1.1071 estimate D2E/DX2 ! ! R6 R(2,14) 1.5507 estimate D2E/DX2 ! ! R7 R(3,4) 1.5177 estimate D2E/DX2 ! ! R8 R(3,9) 1.1071 estimate D2E/DX2 ! ! R9 R(3,11) 1.5507 estimate D2E/DX2 ! ! R10 R(3,17) 1.5537 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1068 estimate D2E/DX2 ! ! R13 R(7,17) 1.5575 estimate D2E/DX2 ! ! R14 R(7,22) 1.4438 estimate D2E/DX2 ! ! R15 R(11,12) 1.1048 estimate D2E/DX2 ! ! R16 R(11,13) 1.1036 estimate D2E/DX2 ! ! R17 R(11,14) 1.5442 estimate D2E/DX2 ! ! R18 R(14,15) 1.1048 estimate D2E/DX2 ! ! R19 R(14,16) 1.1036 estimate D2E/DX2 ! ! R20 R(17,18) 1.1068 estimate D2E/DX2 ! ! R21 R(17,23) 1.4438 estimate D2E/DX2 ! ! R22 R(19,20) 1.0991 estimate D2E/DX2 ! ! R23 R(19,21) 1.0994 estimate D2E/DX2 ! ! R24 R(19,22) 1.4386 estimate D2E/DX2 ! ! R25 R(19,23) 1.4386 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5814 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.1718 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.2403 estimate D2E/DX2 ! ! A4 A(1,2,7) 105.7359 estimate D2E/DX2 ! ! A5 A(1,2,10) 113.1407 estimate D2E/DX2 ! ! A6 A(1,2,14) 107.3695 estimate D2E/DX2 ! ! A7 A(7,2,10) 110.464 estimate D2E/DX2 ! ! A8 A(7,2,14) 109.283 estimate D2E/DX2 ! ! A9 A(10,2,14) 110.6526 estimate D2E/DX2 ! ! A10 A(4,3,9) 113.1405 estimate D2E/DX2 ! ! A11 A(4,3,11) 107.3647 estimate D2E/DX2 ! ! A12 A(4,3,17) 105.7322 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.6521 estimate D2E/DX2 ! ! A14 A(9,3,17) 110.4654 estimate D2E/DX2 ! ! A15 A(11,3,17) 109.2909 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.5802 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.2419 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1715 estimate D2E/DX2 ! ! A19 A(2,7,8) 111.7858 estimate D2E/DX2 ! ! A20 A(2,7,17) 109.6927 estimate D2E/DX2 ! ! A21 A(2,7,22) 111.7755 estimate D2E/DX2 ! ! A22 A(8,7,17) 114.1162 estimate D2E/DX2 ! ! A23 A(8,7,22) 103.9642 estimate D2E/DX2 ! ! A24 A(17,7,22) 105.2188 estimate D2E/DX2 ! ! A25 A(3,11,12) 109.2612 estimate D2E/DX2 ! ! A26 A(3,11,13) 109.5224 estimate D2E/DX2 ! ! A27 A(3,11,14) 109.9965 estimate D2E/DX2 ! ! A28 A(12,11,13) 106.5142 estimate D2E/DX2 ! ! A29 A(12,11,14) 110.9355 estimate D2E/DX2 ! ! A30 A(13,11,14) 110.5397 estimate D2E/DX2 ! ! A31 A(2,14,11) 109.9964 estimate D2E/DX2 ! ! A32 A(2,14,15) 109.2564 estimate D2E/DX2 ! ! A33 A(2,14,16) 109.5291 estimate D2E/DX2 ! ! A34 A(11,14,15) 110.935 estimate D2E/DX2 ! ! A35 A(11,14,16) 110.5391 estimate D2E/DX2 ! ! A36 A(15,14,16) 106.5134 estimate D2E/DX2 ! ! A37 A(3,17,7) 109.6952 estimate D2E/DX2 ! ! A38 A(3,17,18) 111.7859 estimate D2E/DX2 ! ! A39 A(3,17,23) 111.7778 estimate D2E/DX2 ! ! A40 A(7,17,18) 114.1112 estimate D2E/DX2 ! ! A41 A(7,17,23) 105.2182 estimate D2E/DX2 ! ! A42 A(18,17,23) 103.9649 estimate D2E/DX2 ! ! A43 A(20,19,21) 115.5439 estimate D2E/DX2 ! ! A44 A(20,19,22) 109.5467 estimate D2E/DX2 ! ! A45 A(20,19,23) 109.5479 estimate D2E/DX2 ! ! A46 A(21,19,22) 107.3389 estimate D2E/DX2 ! ! A47 A(21,19,23) 107.3462 estimate D2E/DX2 ! ! A48 A(22,19,23) 107.1789 estimate D2E/DX2 ! ! A49 A(7,22,19) 109.473 estimate D2E/DX2 ! ! A50 A(17,23,19) 109.4701 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.0734 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 179.9002 estimate D2E/DX2 ! ! D3 D(4,1,2,14) 57.5177 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.7981 estimate D2E/DX2 ! ! D5 D(5,1,2,10) 0.7718 estimate D2E/DX2 ! ! D6 D(5,1,2,14) -121.6107 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.006 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.0648 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.0504 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0084 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -71.6658 estimate D2E/DX2 ! ! D12 D(1,2,7,17) 55.9526 estimate D2E/DX2 ! ! D13 D(1,2,7,22) 172.2617 estimate D2E/DX2 ! ! D14 D(10,2,7,8) 51.0819 estimate D2E/DX2 ! ! D15 D(10,2,7,17) 178.7002 estimate D2E/DX2 ! ! D16 D(10,2,7,22) -64.9907 estimate D2E/DX2 ! ! D17 D(14,2,7,8) 173.0462 estimate D2E/DX2 ! ! D18 D(14,2,7,17) -59.3355 estimate D2E/DX2 ! ! D19 D(14,2,7,22) 56.9736 estimate D2E/DX2 ! ! D20 D(1,2,14,11) -54.7062 estimate D2E/DX2 ! ! D21 D(1,2,14,15) -176.7042 estimate D2E/DX2 ! ! D22 D(1,2,14,16) 66.9766 estimate D2E/DX2 ! ! D23 D(7,2,14,11) 59.5292 estimate D2E/DX2 ! ! D24 D(7,2,14,15) -62.4688 estimate D2E/DX2 ! ! D25 D(7,2,14,16) -178.7881 estimate D2E/DX2 ! ! D26 D(10,2,14,11) -178.6201 estimate D2E/DX2 ! ! D27 D(10,2,14,15) 59.3819 estimate D2E/DX2 ! ! D28 D(10,2,14,16) -56.9373 estimate D2E/DX2 ! ! D29 D(9,3,4,1) -179.8927 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -0.7621 estimate D2E/DX2 ! ! D31 D(11,3,4,1) -57.5143 estimate D2E/DX2 ! ! D32 D(11,3,4,6) 121.6164 estimate D2E/DX2 ! ! D33 D(17,3,4,1) 59.0818 estimate D2E/DX2 ! ! D34 D(17,3,4,6) -121.7876 estimate D2E/DX2 ! ! D35 D(4,3,11,12) 176.7294 estimate D2E/DX2 ! ! D36 D(4,3,11,13) -66.9516 estimate D2E/DX2 ! ! D37 D(4,3,11,14) 54.7276 estimate D2E/DX2 ! ! D38 D(9,3,11,12) -59.3604 estimate D2E/DX2 ! ! D39 D(9,3,11,13) 56.9586 estimate D2E/DX2 ! ! D40 D(9,3,11,14) 178.6378 estimate D2E/DX2 ! ! D41 D(17,3,11,12) 62.4969 estimate D2E/DX2 ! ! D42 D(17,3,11,13) 178.8159 estimate D2E/DX2 ! ! D43 D(17,3,11,14) -59.5049 estimate D2E/DX2 ! ! D44 D(4,3,17,7) -55.9553 estimate D2E/DX2 ! ! D45 D(4,3,17,18) 71.6585 estimate D2E/DX2 ! ! D46 D(4,3,17,23) -172.2665 estimate D2E/DX2 ! ! D47 D(9,3,17,7) -178.7012 estimate D2E/DX2 ! ! D48 D(9,3,17,18) -51.0874 estimate D2E/DX2 ! ! D49 D(9,3,17,23) 64.9876 estimate D2E/DX2 ! ! D50 D(11,3,17,7) 59.329 estimate D2E/DX2 ! ! D51 D(11,3,17,18) -173.0572 estimate D2E/DX2 ! ! D52 D(11,3,17,23) -56.9822 estimate D2E/DX2 ! ! D53 D(2,7,17,3) 0.0012 estimate D2E/DX2 ! ! D54 D(2,7,17,18) -126.304 estimate D2E/DX2 ! ! D55 D(2,7,17,23) 120.3829 estimate D2E/DX2 ! ! D56 D(8,7,17,3) 126.3081 estimate D2E/DX2 ! ! D57 D(8,7,17,18) 0.0029 estimate D2E/DX2 ! ! D58 D(8,7,17,23) -113.3102 estimate D2E/DX2 ! ! D59 D(22,7,17,3) -120.3769 estimate D2E/DX2 ! ! D60 D(22,7,17,18) 113.3179 estimate D2E/DX2 ! ! D61 D(22,7,17,23) 0.0048 estimate D2E/DX2 ! ! D62 D(2,7,22,19) -107.7559 estimate D2E/DX2 ! ! D63 D(8,7,22,19) 131.5029 estimate D2E/DX2 ! ! D64 D(17,7,22,19) 11.2391 estimate D2E/DX2 ! ! D65 D(3,11,14,2) -0.0156 estimate D2E/DX2 ! ! D66 D(3,11,14,15) 120.98 estimate D2E/DX2 ! ! D67 D(3,11,14,16) -121.0946 estimate D2E/DX2 ! ! D68 D(12,11,14,2) -121.0177 estimate D2E/DX2 ! ! D69 D(12,11,14,15) -0.022 estimate D2E/DX2 ! ! D70 D(12,11,14,16) 117.9034 estimate D2E/DX2 ! ! D71 D(13,11,14,2) 121.0554 estimate D2E/DX2 ! ! D72 D(13,11,14,15) -117.9489 estimate D2E/DX2 ! ! D73 D(13,11,14,16) -0.0236 estimate D2E/DX2 ! ! D74 D(3,17,23,19) 107.752 estimate D2E/DX2 ! ! D75 D(7,17,23,19) -11.2467 estimate D2E/DX2 ! ! D76 D(18,17,23,19) -131.505 estimate D2E/DX2 ! ! D77 D(20,19,22,7) 100.2994 estimate D2E/DX2 ! ! D78 D(21,19,22,7) -133.5293 estimate D2E/DX2 ! ! D79 D(23,19,22,7) -18.4772 estimate D2E/DX2 ! ! D80 D(20,19,23,17) -100.2958 estimate D2E/DX2 ! ! D81 D(21,19,23,17) 133.5273 estimate D2E/DX2 ! ! D82 D(22,19,23,17) 18.48 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 2.021233 0.671013 -0.659120 2 6 0 0.792991 1.302361 -0.029598 3 6 0 0.793018 -1.302345 -0.029470 4 6 0 2.021231 -0.671010 -0.659130 5 1 0 2.801516 1.308389 -1.042946 6 1 0 2.801442 -1.308408 -1.043073 7 6 0 -0.417694 0.778714 -0.850658 8 1 0 -0.455819 1.230884 -1.860143 9 1 0 0.818638 -2.409128 -0.040471 10 1 0 0.818573 2.409130 -0.040708 11 6 0 0.693808 -0.772006 1.424315 12 1 0 -0.224671 -1.166882 1.894411 13 1 0 1.540727 -1.159046 2.016684 14 6 0 0.693557 0.772153 1.424229 15 1 0 -0.225266 1.166788 1.893946 16 1 0 1.540086 1.159514 2.016889 17 6 0 -0.417648 -0.778790 -0.850584 18 1 0 -0.455698 -1.230979 -1.860086 19 6 0 -2.294632 -0.000023 0.336545 20 1 0 -2.118837 0.000003 1.421478 21 1 0 -3.349639 0.000071 0.027239 22 8 0 -1.675375 1.157706 -0.251414 23 8 0 -1.675404 -1.157797 -0.251387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517721 0.000000 3 C 2.408135 2.604706 0.000000 4 C 1.342023 2.408127 1.517749 0.000000 5 H 1.078152 2.249685 3.446321 2.161985 0.000000 6 H 2.162002 3.446320 2.249710 1.078155 2.616797 7 C 2.448806 1.553739 2.543812 2.843719 3.268156 8 H 2.809217 2.217100 3.365740 3.345954 3.359174 9 H 3.363960 3.711594 1.107134 2.202277 4.330900 10 H 2.202243 1.107120 3.711580 3.363940 2.479551 11 C 2.860955 2.535093 1.550675 2.472447 3.854589 12 H 3.865548 3.291597 2.180679 3.436646 4.890076 13 H 3.277183 3.287081 2.183197 2.762072 4.127852 14 C 2.472508 1.550684 2.535089 2.861088 3.289072 15 H 3.436669 2.180653 3.291360 3.865546 4.219810 16 H 2.762455 2.183269 3.287316 3.277712 3.312999 17 C 2.843717 2.543787 1.553721 2.448755 3.841398 18 H 3.345905 3.365668 2.217102 2.809099 4.210172 19 C 4.479769 3.371006 3.370993 4.479762 5.439270 20 H 4.681808 3.504354 3.504320 4.681811 5.656424 21 H 5.455962 4.342876 4.342938 5.455978 6.379161 22 O 3.750734 2.482531 3.492001 4.144313 4.548822 23 O 4.144384 3.492068 2.482589 3.750777 5.172181 6 7 8 9 10 6 H 0.000000 7 C 3.841346 0.000000 8 H 4.210149 1.106784 0.000000 9 H 2.479578 3.513866 4.264403 0.000000 10 H 4.330888 2.200598 2.514494 4.818258 0.000000 11 C 3.289050 2.969120 4.015081 2.200307 3.504495 12 H 4.219740 3.370164 4.460873 2.524963 4.197726 13 H 3.312676 3.976428 4.972700 2.513166 4.181656 14 C 3.854801 2.531804 3.509786 3.504503 2.200310 15 H 4.890157 2.778575 3.761708 4.197485 2.525054 16 H 4.128562 3.492955 4.361205 4.181916 2.513131 17 C 3.268040 1.557504 2.249323 2.200611 3.513826 18 H 3.358938 2.249279 2.461863 2.514551 4.264305 19 C 5.439227 2.353461 3.117981 3.954539 3.954540 20 H 5.656421 2.943277 3.879399 4.070622 4.070658 21 H 6.379144 3.158052 3.667602 4.814910 4.814787 22 O 5.172072 1.443776 2.020070 4.357396 2.798256 23 O 4.548802 2.385589 3.127504 2.798314 4.357439 11 12 13 14 15 11 C 0.000000 12 H 1.104772 0.000000 13 H 1.103618 1.769645 0.000000 14 C 1.544159 2.196377 2.190486 0.000000 15 H 2.196400 2.333670 2.922892 1.104811 0.000000 16 H 2.190457 2.922582 2.318560 1.103588 1.769643 17 C 2.531906 2.779002 3.493001 2.969002 3.369678 18 H 3.509887 3.762144 4.361219 4.014978 4.460397 19 C 3.272610 2.841346 4.344673 3.272398 2.840638 20 H 2.916672 2.274456 3.884594 2.916468 2.273813 21 H 4.347113 3.822765 5.405287 4.346852 3.821980 22 O 3.484951 3.480347 4.566719 2.927161 2.589492 23 O 2.927452 2.590204 3.935435 3.484878 3.479806 16 17 18 19 20 16 H 0.000000 17 C 3.976449 0.000000 18 H 4.972780 1.106805 0.000000 19 C 4.344323 2.353470 3.118031 0.000000 20 H 3.884160 2.943268 3.879434 1.099083 0.000000 21 H 5.404852 3.158127 3.667748 1.099413 1.859778 22 O 3.935021 2.385560 3.127500 1.438580 2.082187 23 O 4.566660 1.443826 2.020136 1.438592 2.082213 21 22 23 21 H 0.000000 22 O 2.054489 0.000000 23 O 2.054593 2.315503 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 -2.021233 -0.671013 -0.659120 2 6 0 -0.792991 -1.302361 -0.029598 3 6 0 -0.793018 1.302345 -0.029470 4 6 0 -2.021231 0.671010 -0.659130 5 1 0 -2.801516 -1.308389 -1.042946 6 1 0 -2.801442 1.308408 -1.043073 7 6 0 0.417694 -0.778714 -0.850658 8 1 0 0.455819 -1.230884 -1.860143 9 1 0 -0.818638 2.409128 -0.040471 10 1 0 -0.818573 -2.409130 -0.040708 11 6 0 -0.693808 0.772006 1.424315 12 1 0 0.224671 1.166882 1.894411 13 1 0 -1.540727 1.159046 2.016684 14 6 0 -0.693557 -0.772153 1.424229 15 1 0 0.225266 -1.166788 1.893946 16 1 0 -1.540086 -1.159514 2.016889 17 6 0 0.417648 0.778790 -0.850584 18 1 0 0.455698 1.230979 -1.860086 19 6 0 2.294632 0.000024 0.336545 20 1 0 2.118837 -0.000002 1.421478 21 1 0 3.349639 -0.000070 0.027239 22 8 0 1.675375 -1.157706 -0.251414 23 8 0 1.675404 1.157797 -0.251387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948894 1.1848741 1.0821623 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.819576493782 -1.268031278380 -1.245555966071 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 -3.819576493782 -1.268031278380 -1.245555966071 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 -3.819576493782 -1.268031278380 -1.245555966071 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.819576493782 -1.268031278380 -1.245555966071 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.498535267966 -2.461105663164 -0.055931791445 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 -1.498535267966 -2.461105663164 -0.055931791445 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 -1.498535267966 -2.461105663164 -0.055931791445 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.498535267966 -2.461105663164 -0.055931791445 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.498587201957 2.461075333511 -0.055689906500 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 -1.498587201957 2.461075333511 -0.055689906500 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 -1.498587201957 2.461075333511 -0.055689906500 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.498587201957 2.461075333511 -0.055689906500 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.819573183903 1.268024655654 -1.245574863333 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 -3.819573183903 1.268024655654 -1.245574863333 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 -3.819573183903 1.268024655654 -1.245574863333 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.819573183903 1.268024655654 -1.245574863333 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.294097446911 -2.472497635075 -1.970881988752 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 -5.294097446911 -2.472497635075 -1.970881988752 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.293958522793 2.472532040308 -1.971121983971 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 -5.293958522793 2.472532040308 -1.971121983971 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.789327632003 -1.471555819239 -1.607510330112 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 0.789327632003 -1.471555819239 -1.607510330112 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 0.789327632003 -1.471555819239 -1.607510330112 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.789327632003 -1.471555819239 -1.607510330112 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.861373599033 -2.326033271406 -3.515160515368 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 0.861373599033 -2.326033271406 -3.515160515368 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -1.547002372744 4.552592083080 -0.076478783688 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -1.547002372744 4.552592083080 -0.076478783688 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -1.546877854640 -4.552595974483 -0.076926648781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -1.546877854640 -4.552595974483 -0.076926648781 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -1.311107286748 1.458879900636 2.691565599597 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 -1.311107286748 1.458879900636 2.691565599597 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 -1.311107286748 1.458879900636 2.691565599597 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -1.311107286748 1.458879900636 2.691565599597 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.424566343892 2.205087718461 3.579918295762 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 0.424566343892 2.205087718461 3.579918295762 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.911552388910 2.190279206771 3.810980779209 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.911552388910 2.190279206771 3.810980779209 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 39 S 6 bf 105 - 105 -1.310632425188 -1.459157714907 2.691403083150 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 C14 Shell 40 SP 3 bf 106 - 109 -1.310632425188 -1.459157714907 2.691403083150 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 C14 Shell 41 SP 1 bf 110 - 113 -1.310632425188 -1.459157714907 2.691403083150 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 42 D 1 bf 114 - 119 -1.310632425188 -1.459157714907 2.691403083150 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 0.425691547491 -2.204909465862 3.579039573110 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 0.425691547491 -2.204909465862 3.579039573110 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -2.910340263196 -2.191164215668 3.811368173066 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -2.910340263196 -2.191164215668 3.811368173066 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 0.789240159631 1.471700191619 -1.607370490378 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 0.789240159631 1.471700191619 -1.607370490378 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 0.789240159631 1.471700191619 -1.607370490378 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 0.789240159631 1.471700191619 -1.607370490378 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.861144080767 2.326213575236 -3.515052800979 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.861144080767 2.326213575236 -3.515052800979 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.336226147929 0.000044497046 0.635978204028 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 C19 Shell 54 SP 3 bf 142 - 145 4.336226147929 0.000044497046 0.635978204028 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 C19 Shell 55 SP 1 bf 146 - 149 4.336226147929 0.000044497046 0.635978204028 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.336226147929 0.000044497046 0.635978204028 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 4.004021742408 -0.000004697344 2.686204446558 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 4.004021742408 -0.000004697344 2.686204446558 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.329900446239 -0.000132768064 0.051474572770 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.329900446239 -0.000132768064 0.051474572770 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.166000417146 -2.187746465731 -0.475103283337 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.166000417146 -2.187746465731 -0.475103283337 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.166000417146 -2.187746465731 -0.475103283337 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.166000417146 -2.187746465731 -0.475103283337 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.166054409010 2.187920064154 -0.475052260732 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.166054409010 2.187920064154 -0.475052260732 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.166054409010 2.187920064154 -0.475052260732 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.166054409010 2.187920064154 -0.475052260732 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1389326415 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) = -500.580170623 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 -10.27741 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19395 -10.19392 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06639 -0.98004 -0.86156 -0.74916 Alpha occ. eigenvalues -- -0.74813 -0.74033 -0.63809 -0.61420 -0.59072 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50803 -0.49503 -0.47926 Alpha occ. eigenvalues -- -0.44842 -0.43073 -0.42884 -0.40659 -0.40356 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37262 -0.35264 -0.32933 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26084 -0.25982 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09618 0.10963 0.12297 Alpha virt. eigenvalues -- 0.13058 0.13837 0.14128 0.15497 0.17105 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19826 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21294 0.22474 0.22574 0.24148 0.24397 Alpha virt. eigenvalues -- 0.25303 0.27979 0.31423 0.34449 0.39525 Alpha virt. eigenvalues -- 0.42257 0.48621 0.49996 0.51479 0.53131 Alpha virt. eigenvalues -- 0.54809 0.55662 0.56266 0.59283 0.59885 Alpha virt. eigenvalues -- 0.60435 0.62275 0.63955 0.64070 0.66156 Alpha virt. eigenvalues -- 0.67636 0.67881 0.71031 0.71288 0.76819 Alpha virt. eigenvalues -- 0.79120 0.80529 0.80981 0.82927 0.83012 Alpha virt. eigenvalues -- 0.83963 0.84421 0.85293 0.85982 0.86572 Alpha virt. eigenvalues -- 0.87999 0.89807 0.91347 0.91366 0.93356 Alpha virt. eigenvalues -- 0.93761 0.94214 0.96162 1.03116 1.03660 Alpha virt. eigenvalues -- 1.07404 1.10332 1.11335 1.16171 1.17370 Alpha virt. eigenvalues -- 1.20409 1.22203 1.25958 1.30554 1.33187 Alpha virt. eigenvalues -- 1.37719 1.39369 1.49003 1.49425 1.53747 Alpha virt. eigenvalues -- 1.58190 1.58975 1.63602 1.64050 1.67748 Alpha virt. eigenvalues -- 1.69808 1.71822 1.73124 1.76151 1.77608 Alpha virt. eigenvalues -- 1.79276 1.82332 1.82694 1.86579 1.89713 Alpha virt. eigenvalues -- 1.92390 1.93220 1.96644 1.99088 2.00908 Alpha virt. eigenvalues -- 2.02540 2.04855 2.05064 2.07263 2.10160 Alpha virt. eigenvalues -- 2.11853 2.12481 2.18822 2.19883 2.20269 Alpha virt. eigenvalues -- 2.23605 2.25156 2.30639 2.35098 2.37166 Alpha virt. eigenvalues -- 2.38501 2.40624 2.42825 2.43780 2.44721 Alpha virt. eigenvalues -- 2.47303 2.53456 2.57486 2.60870 2.66172 Alpha virt. eigenvalues -- 2.66690 2.69717 2.69738 2.73110 2.77439 Alpha virt. eigenvalues -- 2.78650 2.82347 2.87194 2.89518 2.91331 Alpha virt. eigenvalues -- 2.99835 3.15194 3.99738 4.17104 4.18456 Alpha virt. eigenvalues -- 4.26444 4.28147 4.41679 4.42834 4.55717 Alpha virt. eigenvalues -- 4.56500 4.70946 5.02847 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14762 -10.27741 -10.24072 -10.24054 1 1 C 1S -0.00002 0.00003 -0.00002 -0.00009 -0.00008 2 2S -0.00009 0.00011 -0.00008 -0.00022 -0.00019 3 2PX -0.00002 0.00002 -0.00001 -0.00007 -0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00091 -0.00068 0.00017 0.00057 -0.00048 7 3PX 0.00052 -0.00037 0.00030 0.00022 -0.00003 8 3PY 0.00029 0.00000 0.00027 -0.00009 -0.00075 9 3PZ 0.00017 -0.00008 0.00013 0.00006 -0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00004 0.00007 -0.00003 -0.00011 -0.00011 13 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 14 4XZ 0.00001 -0.00001 0.00002 -0.00005 -0.00007 15 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00000 0.00001 0.00006 0.00128 0.00124 17 2S -0.00001 0.00005 0.00022 -0.00022 -0.00062 18 2PX -0.00002 0.00005 0.00000 -0.00007 0.00024 19 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 20 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 21 3S -0.00046 0.00024 -0.00141 0.00323 0.00739 22 3PX 0.00011 -0.00031 -0.00033 0.00177 0.00267 23 3PY -0.00020 0.00009 -0.00080 0.00063 0.00254 24 3PZ -0.00006 -0.00025 -0.00060 -0.00052 -0.00021 25 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 26 4YY -0.00002 0.00002 0.00004 -0.00012 -0.00024 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00027 28 4XY 0.00001 -0.00003 -0.00003 0.00001 0.00006 29 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00007 30 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00002 31 3 C 1S 0.00001 0.00000 0.00006 0.00130 -0.00121 32 2S 0.00003 0.00004 0.00022 -0.00023 0.00062 33 2PX 0.00004 0.00004 0.00000 -0.00007 -0.00024 34 2PY -0.00001 0.00001 -0.00004 0.00006 -0.00006 35 2PZ 0.00001 0.00001 0.00002 -0.00001 0.00026 36 3S 0.00051 0.00003 -0.00141 0.00339 -0.00732 37 3PX -0.00023 -0.00024 -0.00033 0.00182 -0.00263 38 3PY -0.00021 0.00000 0.00080 -0.00068 0.00253 39 3PZ -0.00005 -0.00026 -0.00060 -0.00052 0.00020 40 4XX 0.00001 -0.00001 0.00002 -0.00022 0.00013 41 4YY 0.00003 0.00001 0.00004 -0.00013 0.00024 42 4ZZ 0.00002 0.00001 0.00004 -0.00024 0.00026 43 4XY 0.00003 0.00002 0.00003 -0.00001 0.00006 44 4XZ 0.00002 -0.00001 -0.00004 0.00006 -0.00006 45 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 46 4 C 1S 0.00003 0.00002 -0.00002 -0.00009 0.00007 47 2S 0.00013 0.00006 -0.00008 -0.00022 0.00019 48 2PX 0.00003 0.00001 -0.00001 -0.00007 0.00009 49 2PY 0.00001 -0.00002 0.00005 0.00001 0.00004 50 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 51 3S -0.00111 -0.00025 0.00017 0.00056 0.00050 52 3PX -0.00063 -0.00012 0.00030 0.00022 0.00003 53 3PY 0.00027 -0.00012 -0.00027 0.00010 -0.00075 54 3PZ -0.00019 0.00000 0.00013 0.00006 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 56 4YY 0.00004 0.00002 -0.00002 -0.00006 0.00014 57 4ZZ 0.00006 0.00004 -0.00003 -0.00011 0.00011 58 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 59 4XZ -0.00001 0.00000 0.00002 -0.00005 0.00007 60 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 61 5 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 62 2S 0.00016 -0.00007 0.00016 -0.00001 -0.00013 63 6 H 1S -0.00001 0.00002 0.00003 0.00001 0.00002 64 2S -0.00018 0.00000 0.00016 -0.00001 0.00013 65 7 C 1S -0.00001 0.00000 -0.00018 0.69446 0.71029 66 2S -0.00005 0.00017 -0.00041 0.03462 0.03692 67 2PX -0.00019 0.00024 -0.00003 0.00036 0.00027 68 2PY 0.00007 -0.00010 -0.00015 0.00010 -0.00002 69 2PZ -0.00008 0.00010 -0.00002 0.00041 0.00053 70 3S 0.00134 -0.00153 0.00131 -0.01028 -0.02677 71 3PX 0.00106 -0.00088 0.00063 0.00027 0.00017 72 3PY -0.00016 0.00040 0.00045 0.00078 -0.00518 73 3PZ 0.00042 -0.00025 0.00087 -0.00152 -0.00540 74 4XX -0.00016 0.00017 0.00007 -0.00609 -0.00595 75 4YY -0.00009 0.00004 -0.00008 -0.00633 -0.00584 76 4ZZ -0.00004 0.00005 -0.00006 -0.00601 -0.00572 77 4XY 0.00004 -0.00008 0.00003 -0.00005 0.00001 78 4XZ -0.00006 0.00008 0.00013 0.00005 0.00002 79 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00002 80 8 H 1S -0.00006 0.00010 0.00004 -0.00019 0.00010 81 2S 0.00002 0.00008 0.00021 0.00146 0.00076 82 9 H 1S 0.00002 0.00001 0.00001 -0.00014 0.00010 83 2S 0.00004 0.00001 -0.00023 0.00015 -0.00026 84 10 H 1S -0.00001 0.00002 0.00001 -0.00014 -0.00010 85 2S -0.00003 0.00002 -0.00023 0.00015 0.00026 86 11 C 1S 0.00001 -0.00002 -0.00006 -0.00010 0.00017 87 2S 0.00000 -0.00007 -0.00014 -0.00021 0.00045 88 2PX 0.00005 0.00000 -0.00011 -0.00012 0.00014 89 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 90 2PZ -0.00004 -0.00001 0.00000 0.00015 -0.00027 91 3S -0.00010 0.00041 0.00111 0.00006 -0.00066 92 3PX -0.00019 0.00012 0.00034 0.00054 -0.00152 93 3PY 0.00013 0.00000 0.00011 -0.00017 0.00105 94 3PZ 0.00024 -0.00010 -0.00055 -0.00021 0.00026 95 4XX 0.00003 -0.00002 -0.00009 -0.00007 0.00011 96 4YY 0.00001 -0.00002 -0.00007 -0.00010 0.00014 97 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 98 4XY 0.00001 0.00000 0.00005 -0.00002 0.00008 99 4XZ -0.00003 -0.00001 0.00002 -0.00005 0.00006 100 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 101 12 H 1S 0.00008 0.00001 -0.00009 -0.00002 0.00017 102 2S -0.00014 -0.00015 -0.00021 -0.00039 0.00045 103 13 H 1S -0.00004 -0.00001 0.00000 0.00003 -0.00008 104 2S -0.00015 0.00002 0.00018 0.00048 -0.00093 105 14 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 106 2S -0.00003 -0.00006 -0.00014 -0.00020 -0.00046 107 2PX -0.00005 0.00002 -0.00011 -0.00012 -0.00014 108 2PY -0.00001 -0.00003 -0.00005 -0.00005 0.00005 109 2PZ 0.00003 -0.00003 0.00000 0.00015 0.00027 110 3S 0.00026 0.00033 0.00111 0.00005 0.00067 111 3PX 0.00022 0.00003 0.00034 0.00051 0.00153 112 3PY 0.00011 -0.00006 -0.00011 0.00015 0.00105 113 3PZ -0.00026 0.00001 -0.00055 -0.00020 -0.00027 114 4XX -0.00004 -0.00001 -0.00009 -0.00006 -0.00011 115 4YY -0.00002 -0.00001 -0.00007 -0.00009 -0.00014 116 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00017 117 4XY 0.00001 0.00000 -0.00005 0.00002 0.00009 118 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00006 119 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 120 15 H 1S -0.00007 0.00004 -0.00009 -0.00001 -0.00017 121 2S 0.00006 -0.00019 -0.00021 -0.00038 -0.00046 122 16 H 1S 0.00003 -0.00002 0.00000 0.00002 0.00008 123 2S 0.00014 -0.00004 0.00018 0.00046 0.00094 124 17 C 1S 0.00001 0.00000 -0.00018 0.70991 -0.69485 125 2S 0.00012 0.00013 -0.00041 0.03542 -0.03615 126 2PX 0.00027 0.00013 -0.00003 0.00037 -0.00026 127 2PY 0.00011 0.00007 0.00015 -0.00010 -0.00002 128 2PZ 0.00011 0.00005 -0.00002 0.00043 -0.00053 129 3S -0.00185 -0.00084 0.00131 -0.01087 0.02654 130 3PX -0.00133 -0.00036 0.00063 0.00028 -0.00017 131 3PY -0.00031 -0.00030 -0.00045 -0.00066 -0.00520 132 3PZ -0.00049 -0.00006 0.00087 -0.00164 0.00537 133 4XX 0.00022 0.00009 0.00007 -0.00622 0.00581 134 4YY 0.00010 0.00000 -0.00008 -0.00646 0.00570 135 4ZZ 0.00006 0.00002 -0.00006 -0.00613 0.00559 136 4XY 0.00008 0.00006 -0.00003 0.00005 0.00001 137 4XZ 0.00009 0.00005 0.00013 0.00005 -0.00002 138 4YZ 0.00004 0.00004 -0.00002 -0.00012 -0.00002 139 18 H 1S 0.00010 0.00006 0.00004 -0.00019 -0.00011 140 2S 0.00002 0.00008 0.00021 0.00148 -0.00073 141 19 C 1S 0.00001 0.00003 0.99308 0.00006 0.00000 142 2S 0.00007 0.00032 0.04860 -0.00066 -0.00001 143 2PX -0.00004 -0.00017 -0.00073 0.00005 0.00000 144 2PY 0.00040 -0.00009 0.00000 0.00000 0.00017 145 2PZ -0.00004 -0.00019 -0.00049 -0.00005 0.00000 146 3S -0.00062 -0.00287 -0.01443 0.00258 0.00003 147 3PX 0.00012 0.00054 0.00109 -0.00150 -0.00002 148 3PY -0.00108 0.00024 0.00000 0.00000 -0.00002 149 3PZ 0.00014 0.00066 0.00011 -0.00037 0.00000 150 4XX 0.00003 0.00012 -0.00869 0.00004 0.00000 151 4YY 0.00009 0.00041 -0.00875 -0.00006 0.00000 152 4ZZ 0.00002 0.00011 -0.00872 -0.00012 0.00000 153 4XY -0.00014 0.00003 0.00000 0.00000 -0.00002 154 4XZ 0.00002 0.00010 -0.00002 0.00020 0.00000 155 4YZ -0.00017 0.00004 0.00000 0.00000 0.00003 156 20 H 1S 0.00003 0.00013 -0.00005 -0.00017 0.00000 157 2S 0.00002 0.00008 0.00298 -0.00034 0.00000 158 21 H 1S 0.00004 0.00017 -0.00019 -0.00002 0.00000 159 2S 0.00002 0.00011 0.00235 0.00025 0.00000 160 22 O 1S -0.53722 0.83479 -0.00010 -0.00007 -0.00019 161 2S -0.01387 0.02165 -0.00013 -0.00015 -0.00071 162 2PX 0.00017 -0.00026 -0.00009 0.00008 0.00006 163 2PY -0.00045 0.00067 -0.00002 0.00000 -0.00002 164 2PZ -0.00002 0.00006 -0.00006 0.00005 0.00000 165 3S -0.00714 0.01098 0.00191 0.00135 0.00589 166 3PX 0.00029 -0.00026 0.00062 -0.00063 -0.00169 167 3PY -0.00013 0.00042 0.00000 -0.00030 0.00068 168 3PZ 0.00007 -0.00009 0.00039 -0.00031 -0.00015 169 4XX 0.00447 -0.00691 -0.00024 -0.00036 -0.00052 170 4YY 0.00444 -0.00699 -0.00052 -0.00006 -0.00051 171 4ZZ 0.00445 -0.00689 -0.00009 -0.00021 -0.00047 172 4XY 0.00001 0.00000 -0.00016 0.00007 0.00007 173 4XZ 0.00000 -0.00005 -0.00016 -0.00021 -0.00027 174 4YZ 0.00002 -0.00002 -0.00021 0.00002 0.00009 175 23 O 1S 0.83478 0.53723 -0.00010 -0.00008 0.00019 176 2S 0.02159 0.01396 -0.00013 -0.00016 0.00071 177 2PX -0.00026 -0.00017 -0.00009 0.00008 -0.00006 178 2PY -0.00068 -0.00042 0.00002 0.00000 -0.00002 179 2PZ 0.00004 0.00004 -0.00006 0.00005 0.00000 180 3S 0.01104 0.00704 0.00191 0.00148 -0.00585 181 3PX -0.00037 -0.00012 0.00062 -0.00066 0.00167 182 3PY -0.00029 -0.00033 0.00000 0.00029 0.00068 183 3PZ -0.00010 -0.00005 0.00039 -0.00031 0.00014 184 4XX -0.00693 -0.00443 -0.00024 -0.00037 0.00051 185 4YY -0.00694 -0.00452 -0.00052 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66 2S 0.69943 67 2PX 0.60003 68 2PY 0.70469 69 2PZ 0.70240 70 3S 0.49555 71 3PX 0.13861 72 3PY 0.23588 73 3PZ 0.25933 74 4XX 0.00418 75 4YY 0.00016 76 4ZZ 0.00671 77 4XY 0.01002 78 4XZ 0.01446 79 4YZ 0.00833 80 8 H 1S 0.53414 81 2S 0.32282 82 9 H 1S 0.53041 83 2S 0.33998 84 10 H 1S 0.53042 85 2S 0.33998 86 11 C 1S 1.99223 87 2S 0.67978 88 2PX 0.72119 89 2PY 0.68692 90 2PZ 0.68536 91 3S 0.59804 92 3PX 0.34393 93 3PY 0.26669 94 3PZ 0.27942 95 4XX 0.00531 96 4YY -0.00238 97 4ZZ -0.00164 98 4XY 0.00691 99 4XZ 0.00982 100 4YZ 0.00720 101 12 H 1S 0.52740 102 2S 0.32444 103 13 H 1S 0.52873 104 2S 0.33076 105 14 C 1S 1.99223 106 2S 0.67978 107 2PX 0.72119 108 2PY 0.68692 109 2PZ 0.68536 110 3S 0.59806 111 3PX 0.34395 112 3PY 0.26669 113 3PZ 0.27942 114 4XX 0.00531 115 4YY -0.00238 116 4ZZ -0.00164 117 4XY 0.00691 118 4XZ 0.00981 119 4YZ 0.00720 120 15 H 1S 0.52738 121 2S 0.32445 122 16 H 1S 0.52874 123 2S 0.33075 124 17 C 1S 1.99268 125 2S 0.69943 126 2PX 0.60001 127 2PY 0.70469 128 2PZ 0.70239 129 3S 0.49557 130 3PX 0.13860 131 3PY 0.23589 132 3PZ 0.25933 133 4XX 0.00418 134 4YY 0.00016 135 4ZZ 0.00671 136 4XY 0.01002 137 4XZ 0.01446 138 4YZ 0.00833 139 18 H 1S 0.53413 140 2S 0.32283 141 19 C 1S 1.99201 142 2S 0.71124 143 2PX 0.71549 144 2PY 0.52811 145 2PZ 0.72103 146 3S 0.46331 147 3PX 0.24098 148 3PY 0.11149 149 3PZ 0.23799 150 4XX 0.01225 151 4YY 0.00254 152 4ZZ 0.01381 153 4XY 0.01748 154 4XZ 0.00729 155 4YZ 0.01895 156 20 H 1S 0.54214 157 2S 0.32909 158 21 H 1S 0.53888 159 2S 0.31195 160 22 O 1S 1.99238 161 2S 0.89468 162 2PX 0.89267 163 2PY 0.95059 164 2PZ 1.05838 165 3S 1.02983 166 3PX 0.49963 167 3PY 0.56961 168 3PZ 0.62482 169 4XX 0.00430 170 4YY -0.00295 171 4ZZ -0.01009 172 4XY 0.00719 173 4XZ 0.00335 174 4YZ 0.00528 175 23 O 1S 1.99238 176 2S 0.89468 177 2PX 0.89264 178 2PY 0.95058 179 2PZ 1.05839 180 3S 1.02985 181 3PX 0.49964 182 3PY 0.56961 183 3PZ 0.62485 184 4XX 0.00430 185 4YY -0.00295 186 4ZZ -0.01010 187 4XY 0.00719 188 4XZ 0.00335 189 4YZ 0.00528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983979 0.343016 -0.049412 0.652718 0.367394 -0.047090 2 C 0.343016 5.068180 0.008569 -0.049402 -0.044073 0.005331 3 C -0.049412 0.008569 5.068183 0.343000 0.005332 -0.044072 4 C 0.652718 -0.049402 0.343000 4.984029 -0.047094 0.367392 5 H 0.367394 -0.044073 0.005332 -0.047094 0.592863 -0.006085 6 H -0.047090 0.005331 -0.044072 0.367392 -0.006085 0.592857 7 C -0.036270 0.344440 -0.046618 -0.016838 0.002529 -0.000006 8 H 0.001914 -0.057191 0.003153 0.001162 0.000257 0.000006 9 H 0.006467 -0.000038 0.369557 -0.033905 -0.000115 -0.006162 10 H -0.033907 0.369556 -0.000038 0.006467 -0.006163 -0.000115 11 C -0.034154 -0.039872 0.345130 -0.027282 -0.000178 0.003724 12 H 0.000926 0.001514 -0.033155 0.005232 0.000021 -0.000204 13 H 0.002037 0.001717 -0.030141 -0.004727 -0.000009 0.000542 14 C -0.027281 0.345121 -0.039867 -0.034154 0.003724 -0.000178 15 H 0.005232 -0.033167 0.001511 0.000925 -0.000204 0.000021 16 H -0.004724 -0.030129 0.001720 0.002035 0.000541 -0.000009 17 C -0.016836 -0.046626 0.344426 -0.036269 -0.000007 0.002529 18 H 0.001161 0.003153 -0.057190 0.001913 0.000006 0.000257 19 C -0.000136 0.000732 0.000731 -0.000137 0.000001 0.000001 20 H -0.000114 0.002595 0.002595 -0.000114 0.000001 0.000001 21 H 0.000015 -0.000398 -0.000398 0.000015 0.000000 0.000000 22 O 0.002648 -0.046725 -0.001103 0.000858 -0.000059 0.000003 23 O 0.000858 -0.001102 -0.046720 0.002648 0.000003 -0.000059 7 8 9 10 11 12 1 C -0.036270 0.001914 0.006467 -0.033907 -0.034154 0.000926 2 C 0.344440 -0.057191 -0.000038 0.369556 -0.039872 0.001514 3 C -0.046618 0.003153 0.369557 -0.000038 0.345130 -0.033155 4 C -0.016838 0.001162 -0.033905 0.006467 -0.027282 0.005232 5 H 0.002529 0.000257 -0.000115 -0.006163 -0.000178 0.000021 6 H -0.000006 0.000006 -0.006162 -0.000115 0.003724 -0.000204 7 C 4.901063 0.374902 0.005106 -0.035565 -0.024032 0.002702 8 H 0.374902 0.607852 -0.000130 -0.004831 0.000034 -0.000033 9 H 0.005106 -0.000130 0.608528 0.000001 -0.040300 -0.001193 10 H -0.035565 -0.004831 0.000001 0.608532 0.005118 -0.000133 11 C -0.024032 0.000034 -0.040300 0.005118 5.092600 0.360278 12 H 0.002702 -0.000033 -0.001193 -0.000133 0.360278 0.592704 13 H 0.000180 0.000008 -0.002430 -0.000147 0.368140 -0.035496 14 C -0.025011 0.005565 0.005118 -0.040298 0.356037 -0.034269 15 H -0.010020 0.000240 -0.000133 -0.001190 -0.034273 -0.010889 16 H 0.004390 -0.000132 -0.000147 -0.002433 -0.031220 0.004333 17 C 0.326149 -0.034078 -0.035562 0.005107 -0.025007 -0.010009 18 H -0.034081 -0.005358 -0.004831 -0.000130 0.005565 0.000240 19 C -0.053691 0.005784 -0.000360 -0.000360 0.000534 -0.000873 20 H 0.002398 -0.000563 0.000075 0.000075 -0.001000 0.000132 21 H 0.002740 0.000197 -0.000002 -0.000002 0.000144 0.000142 22 O 0.219249 -0.044327 -0.000068 0.000921 0.000940 -0.000405 23 O -0.031247 0.002536 0.000920 -0.000068 -0.002131 0.010279 13 14 15 16 17 18 1 C 0.002037 -0.027281 0.005232 -0.004724 -0.016836 0.001161 2 C 0.001717 0.345121 -0.033167 -0.030129 -0.046626 0.003153 3 C -0.030141 -0.039867 0.001511 0.001720 0.344426 -0.057190 4 C -0.004727 -0.034154 0.000925 0.002035 -0.036269 0.001913 5 H -0.000009 0.003724 -0.000204 0.000541 -0.000007 0.000006 6 H 0.000542 -0.000178 0.000021 -0.000009 0.002529 0.000257 7 C 0.000180 -0.025011 -0.010020 0.004390 0.326149 -0.034081 8 H 0.000008 0.005565 0.000240 -0.000132 -0.034078 -0.005358 9 H -0.002430 0.005118 -0.000133 -0.000147 -0.035562 -0.004831 10 H -0.000147 -0.040298 -0.001190 -0.002433 0.005107 -0.000130 11 C 0.368140 0.356037 -0.034273 -0.031220 -0.025007 0.005565 12 H -0.035496 -0.034269 -0.010889 0.004333 -0.010009 0.000240 13 H 0.593581 -0.031218 0.004335 -0.011334 0.004391 -0.000132 14 C -0.031218 5.092641 0.360274 0.368142 -0.024035 0.000035 15 H 0.004335 0.360274 0.592712 -0.035495 0.002705 -0.000033 16 H -0.011334 0.368142 -0.035495 0.593565 0.000180 0.000008 17 C 0.004391 -0.024035 0.002705 0.000180 4.901076 0.374896 18 H -0.000132 0.000035 -0.000033 0.000008 0.374896 0.607855 19 C 0.000028 0.000532 -0.000877 0.000028 -0.053688 0.005784 20 H 0.000003 -0.000998 0.000131 0.000003 0.002394 -0.000563 21 H -0.000002 0.000144 0.000142 -0.000002 0.002740 0.000197 22 O -0.000019 -0.002143 0.010295 0.000184 -0.031251 0.002536 23 O 0.000184 0.000940 -0.000406 -0.000018 0.219244 -0.044322 19 20 21 22 23 1 C -0.000136 -0.000114 0.000015 0.002648 0.000858 2 C 0.000732 0.002595 -0.000398 -0.046725 -0.001102 3 C 0.000731 0.002595 -0.000398 -0.001103 -0.046720 4 C -0.000137 -0.000114 0.000015 0.000858 0.002648 5 H 0.000001 0.000001 0.000000 -0.000059 0.000003 6 H 0.000001 0.000001 0.000000 0.000003 -0.000059 7 C -0.053691 0.002398 0.002740 0.219249 -0.031247 8 H 0.005784 -0.000563 0.000197 -0.044327 0.002536 9 H -0.000360 0.000075 -0.000002 -0.000068 0.000920 10 H -0.000360 0.000075 -0.000002 0.000921 -0.000068 11 C 0.000534 -0.001000 0.000144 0.000940 -0.002131 12 H -0.000873 0.000132 0.000142 -0.000405 0.010279 13 H 0.000028 0.000003 -0.000002 -0.000019 0.000184 14 C 0.000532 -0.000998 0.000144 -0.002143 0.000940 15 H -0.000877 0.000131 0.000142 0.010295 -0.000406 16 H 0.000028 0.000003 -0.000002 0.000184 -0.000018 17 C -0.053688 0.002394 0.002740 -0.031251 0.219244 18 H 0.005784 -0.000563 0.000197 0.002536 -0.044322 19 C 4.661019 0.347647 0.371803 0.254736 0.254741 20 H 0.347647 0.684227 -0.062497 -0.052600 -0.052593 21 H 0.371803 -0.062497 0.604546 -0.034353 -0.034348 22 O 0.254736 -0.052600 -0.034353 8.286412 -0.046049 23 O 0.254741 -0.052593 -0.034348 -0.046049 8.286400 Mulliken charges: 1 1 C -0.118439 2 C -0.145200 3 C -0.145195 4 C -0.118473 5 H 0.131317 6 H 0.131318 7 C 0.127532 8 H 0.143035 9 H 0.129607 10 H 0.129605 11 C -0.278796 12 H 0.148160 13 H 0.140510 14 C -0.278820 15 H 0.148165 16 H 0.140513 17 C 0.127531 18 H 0.143035 19 C 0.206023 20 H 0.128765 21 H 0.149177 22 O -0.519681 23 O -0.519690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012878 2 C -0.015595 3 C -0.015588 4 C 0.012846 7 C 0.270567 11 C 0.009874 14 C 0.009859 17 C 0.270566 19 C 0.483965 22 O -0.519681 23 O -0.519690 Electronic spatial extent (au): = 1324.6597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3631 Y= -0.0001 Z= 0.1185 Tot= 1.3683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5428 YY= -66.7326 ZZ= -63.3262 XY= -0.0006 XZ= 2.0300 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3243 YY= -1.8654 ZZ= 1.5410 XY= -0.0006 XZ= 2.0300 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2970 YYY= -0.0004 ZZZ= -2.6995 XYY= -9.5772 XXY= -0.0014 XXZ= 1.7898 XZZ= 6.5520 YZZ= 0.0002 YYZ= -2.7118 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7863 YYYY= -450.9152 ZZZZ= -383.5174 XXXY= -0.0021 XXXZ= 15.5606 YYYX= -0.0009 YYYZ= 0.0009 ZZZX= -8.5319 ZZZY= -0.0006 XXYY= -233.9728 XXZZ= -209.4021 YYZZ= -136.5669 XXYZ= -0.0007 YYXZ= 4.0932 ZZXY= 0.0004 N-N= 6.751389326415D+02 E-N=-2.515442783605D+03 KE= 4.958040112069D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147627 29.026813 2 O -19.147622 29.026769 3 O -10.277414 15.889686 4 O -10.240719 15.887569 5 O -10.240540 15.896267 6 O -10.193951 15.895364 7 O -10.193923 15.886232 8 O -10.185451 15.874843 9 O -10.184624 15.888811 10 O -10.183851 15.882920 11 O -10.183656 15.889398 12 O -1.066395 2.259674 13 O -0.980040 2.722376 14 O -0.861560 1.371626 15 O -0.749162 1.541702 16 O -0.748128 1.508437 17 O -0.740328 1.544590 18 O -0.638087 1.724074 19 O -0.614198 1.554628 20 O -0.590723 1.503553 21 O -0.586764 1.470923 22 O -0.525126 0.984599 23 O -0.508030 1.065349 24 O -0.495025 1.515975 25 O -0.479258 1.456335 26 O -0.448418 1.108673 27 O -0.430729 1.554911 28 O -0.428839 1.401453 29 O -0.406588 1.371356 30 O -0.403560 1.311134 31 O -0.397140 1.177352 32 O -0.385167 1.203665 33 O -0.372624 1.538973 34 O -0.352640 1.601577 35 O -0.329326 2.133620 36 O -0.321981 1.647308 37 O -0.302650 1.509909 38 O -0.301909 1.546149 39 O -0.260839 1.627090 40 O -0.259821 2.131727 41 O -0.236969 1.768597 42 V 0.011859 1.423234 43 V 0.077399 0.945594 44 V 0.096176 1.103982 45 V 0.109630 1.075203 46 V 0.122972 1.951846 47 V 0.130579 1.238307 48 V 0.138370 1.343677 49 V 0.141279 1.025346 50 V 0.154967 1.156712 51 V 0.171052 1.261240 52 V 0.171111 1.661932 53 V 0.171816 1.353901 54 V 0.198263 2.054440 55 V 0.200772 1.223595 56 V 0.210036 1.422051 57 V 0.212942 1.702438 58 V 0.224744 1.707926 59 V 0.225742 1.204726 60 V 0.241481 1.600323 61 V 0.243966 1.642574 62 V 0.253031 1.648971 63 V 0.279789 1.702673 64 V 0.314231 2.572394 65 V 0.344493 1.867421 66 V 0.395246 2.122915 67 V 0.422568 2.116394 68 V 0.486213 1.664175 69 V 0.499965 1.952314 70 V 0.514793 1.786859 71 V 0.531313 1.877976 72 V 0.548091 2.567898 73 V 0.556620 2.002270 74 V 0.562656 2.261651 75 V 0.592831 2.311746 76 V 0.598853 2.405778 77 V 0.604352 2.359906 78 V 0.622754 2.207200 79 V 0.639552 2.525865 80 V 0.640699 2.277345 81 V 0.661564 2.342188 82 V 0.676357 2.523770 83 V 0.678813 2.649527 84 V 0.710306 2.396138 85 V 0.712880 2.252003 86 V 0.768187 2.261195 87 V 0.791197 2.058384 88 V 0.805292 2.667838 89 V 0.809806 2.234790 90 V 0.829271 2.505237 91 V 0.830121 2.669918 92 V 0.839630 2.729053 93 V 0.844207 2.728957 94 V 0.852929 2.491820 95 V 0.859818 2.571863 96 V 0.865723 2.696855 97 V 0.879992 2.626099 98 V 0.898068 2.562471 99 V 0.913467 2.659430 100 V 0.913657 2.391951 101 V 0.933563 2.692933 102 V 0.937606 2.786694 103 V 0.942145 2.781174 104 V 0.961622 2.412214 105 V 1.031155 2.555859 106 V 1.036601 2.761352 107 V 1.074041 2.327867 108 V 1.103321 2.818352 109 V 1.113345 3.133966 110 V 1.161707 2.395515 111 V 1.173705 2.571690 112 V 1.204088 2.572475 113 V 1.222029 2.318135 114 V 1.259580 2.509814 115 V 1.305543 2.580249 116 V 1.331865 2.540194 117 V 1.377186 2.968161 118 V 1.393689 2.869547 119 V 1.490031 2.675619 120 V 1.494250 2.633104 121 V 1.537470 2.718280 122 V 1.581899 2.733813 123 V 1.589748 2.702990 124 V 1.636021 2.843546 125 V 1.640498 2.938000 126 V 1.677482 2.901090 127 V 1.698079 2.990720 128 V 1.718220 3.021732 129 V 1.731239 2.966253 130 V 1.761514 3.076915 131 V 1.776078 3.023260 132 V 1.792755 3.070013 133 V 1.823315 3.323544 134 V 1.826940 3.009162 135 V 1.865788 3.321593 136 V 1.897133 3.230395 137 V 1.923901 3.305708 138 V 1.932200 3.385022 139 V 1.966438 3.813659 140 V 1.990876 3.477897 141 V 2.009079 3.688919 142 V 2.025398 3.448744 143 V 2.048548 3.456467 144 V 2.050644 3.711086 145 V 2.072626 3.503004 146 V 2.101599 3.515443 147 V 2.118525 3.565898 148 V 2.124813 3.541758 149 V 2.188217 3.443959 150 V 2.198829 3.723356 151 V 2.202692 3.985629 152 V 2.236051 3.747214 153 V 2.251562 3.643437 154 V 2.306393 3.762262 155 V 2.350975 3.728507 156 V 2.371659 3.811114 157 V 2.385010 3.778520 158 V 2.406240 3.737906 159 V 2.428246 3.970089 160 V 2.437803 3.882993 161 V 2.447210 3.882237 162 V 2.473031 3.927432 163 V 2.534564 3.958943 164 V 2.574860 4.025866 165 V 2.608700 4.255677 166 V 2.661715 4.187993 167 V 2.666902 4.142321 168 V 2.697165 4.224141 169 V 2.697376 4.170139 170 V 2.731096 4.242125 171 V 2.774391 4.458775 172 V 2.786504 4.314582 173 V 2.823472 4.367741 174 V 2.871941 4.586300 175 V 2.895184 4.661677 176 V 2.913311 4.624248 177 V 2.998346 4.599556 178 V 3.151939 5.081261 179 V 3.997378 10.765648 180 V 4.171035 10.159108 181 V 4.184559 10.552373 182 V 4.264435 10.282917 183 V 4.281472 10.292224 184 V 4.416790 10.680802 185 V 4.428341 10.553422 186 V 4.557171 10.557274 187 V 4.565005 10.641564 188 V 4.709459 11.103197 189 V 5.028472 12.111754 Total kinetic energy from orbitals= 4.958040112069D+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 -0.004554109 -0.001277590 0.002548842 2 6 0.002716571 0.001830274 -0.004838703 3 6 0.002728982 -0.001832369 -0.004856450 4 6 -0.004562212 0.001270768 0.002554138 5 1 0.006976709 -0.000392990 -0.003545243 6 1 0.006979290 0.000395358 -0.003537613 7 6 -0.012784941 0.007474978 0.002799108 8 1 0.006821035 -0.006253491 0.006237116 9 1 -0.000225694 0.008644834 -0.001015407 10 1 -0.000224482 -0.008636445 -0.001012159 11 6 -0.003366828 -0.007543964 0.007602737 12 1 0.005267890 0.001211086 -0.002939949 13 1 -0.004003752 0.000776900 -0.004260007 14 6 -0.003397378 0.007545774 0.007605513 15 1 0.005293231 -0.001216979 -0.002945839 16 1 -0.003985576 -0.000770102 -0.004256773 17 6 -0.012811265 -0.007481494 0.002783230 18 1 0.006817367 0.006250360 0.006253349 19 6 0.018829079 0.000001262 -0.023607372 20 1 -0.007520395 -0.000002879 0.000001142 21 1 0.001355747 -0.000009720 0.009539703 22 8 -0.003181122 -0.013081178 0.004446895 23 8 -0.003168147 0.013097607 0.004443741 ------------------------------------------------------------------- Cartesian Forces: Max 0.023607372 RMS 0.006556534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013087799 RMS 0.003038781 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 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03938 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05168 0.05229 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10364 Eigenvalues --- 0.11510 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20782 0.23748 0.24151 Eigenvalues --- 0.25431 0.25788 0.27147 0.27714 0.27808 Eigenvalues --- 0.29935 0.32905 0.32907 0.32941 0.32943 Eigenvalues --- 0.33156 0.33160 0.33285 0.33288 0.33747 Eigenvalues --- 0.33784 0.36134 0.36218 0.36219 0.36260 Eigenvalues --- 0.39150 0.39355 0.50946 RFO step: Lambda=-7.83001035D-03 EMin= 3.62587723D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02381328 RMS(Int)= 0.00060678 Iteration 2 RMS(Cart)= 0.00054687 RMS(Int)= 0.00029694 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86808 0.00120 0.00000 0.00202 0.00198 2.87006 R2 2.53606 -0.00449 0.00000 -0.01017 -0.01027 2.52578 R3 2.03741 0.00608 0.00000 0.01643 0.01643 2.05384 R4 2.93614 -0.00190 0.00000 -0.00690 -0.00678 2.92936 R5 2.09215 -0.00863 0.00000 -0.02561 -0.02561 2.06654 R6 2.93037 -0.00015 0.00000 0.00126 0.00118 2.93155 R7 2.86813 0.00119 0.00000 0.00199 0.00195 2.87008 R8 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R9 2.93035 -0.00015 0.00000 0.00128 0.00120 2.93155 R10 2.93611 -0.00190 0.00000 -0.00691 -0.00680 2.92931 R11 2.03742 0.00608 0.00000 0.01642 0.01642 2.05384 R12 2.09152 -0.00848 0.00000 -0.02514 -0.02514 2.06638 R13 2.94326 -0.00462 0.00000 -0.01538 -0.01520 2.92805 R14 2.72834 -0.00481 0.00000 -0.01176 -0.01180 2.71654 R15 2.08772 -0.00606 0.00000 -0.01786 -0.01786 2.06986 R16 2.08554 -0.00563 0.00000 -0.01653 -0.01653 2.06900 R17 2.91804 0.00362 0.00000 0.01765 0.01741 2.93545 R18 2.08779 -0.00609 0.00000 -0.01794 -0.01794 2.06985 R19 2.08548 -0.00561 0.00000 -0.01648 -0.01648 2.06900 R20 2.09156 -0.00849 0.00000 -0.02518 -0.02518 2.06638 R21 2.72844 -0.00483 0.00000 -0.01182 -0.01187 2.71657 R22 2.07697 -0.00120 0.00000 -0.00348 -0.00348 2.07348 R23 2.07759 -0.00398 0.00000 -0.01154 -0.01154 2.06605 R24 2.71852 -0.01307 0.00000 -0.03316 -0.03303 2.68550 R25 2.71855 -0.01309 0.00000 -0.03320 -0.03307 2.68548 A1 1.99982 -0.00018 0.00000 -0.00583 -0.00589 1.99393 A2 2.07994 0.00512 0.00000 0.03295 0.03297 2.11291 A3 2.20331 -0.00493 0.00000 -0.02705 -0.02703 2.17628 A4 1.84544 0.00091 0.00000 0.01530 0.01531 1.86075 A5 1.97468 -0.00101 0.00000 -0.01276 -0.01273 1.96195 A6 1.87395 0.00149 0.00000 0.01244 0.01247 1.88642 A7 1.92796 -0.00021 0.00000 -0.01016 -0.01019 1.91777 A8 1.90735 -0.00101 0.00000 -0.00724 -0.00726 1.90009 A9 1.93125 -0.00011 0.00000 0.00330 0.00319 1.93444 A10 1.97467 -0.00102 0.00000 -0.01276 -0.01273 1.96195 A11 1.87387 0.00149 0.00000 0.01245 0.01248 1.88635 A12 1.84537 0.00092 0.00000 0.01534 0.01536 1.86074 A13 1.93124 -0.00011 0.00000 0.00331 0.00320 1.93444 A14 1.92798 -0.00022 0.00000 -0.01018 -0.01022 1.91777 A15 1.90749 -0.00101 0.00000 -0.00728 -0.00731 1.90018 A16 1.99980 -0.00018 0.00000 -0.00583 -0.00588 1.99392 A17 2.20334 -0.00494 0.00000 -0.02706 -0.02704 2.17630 A18 2.07993 0.00512 0.00000 0.03296 0.03298 2.11291 A19 1.95103 -0.00290 0.00000 -0.03696 -0.03837 1.91266 A20 1.91450 0.00027 0.00000 -0.00340 -0.00354 1.91096 A21 1.95085 0.00336 0.00000 0.03600 0.03591 1.98676 A22 1.99170 -0.00099 0.00000 -0.03059 -0.03172 1.95998 A23 1.81452 0.00221 0.00000 0.04224 0.04291 1.85743 A24 1.83642 -0.00157 0.00000 -0.00051 -0.00068 1.83573 A25 1.90697 0.00013 0.00000 -0.00068 -0.00062 1.90635 A26 1.91153 -0.00082 0.00000 -0.01310 -0.01307 1.89846 A27 1.91980 -0.00144 0.00000 -0.01042 -0.01043 1.90937 A28 1.85902 -0.00023 0.00000 0.00184 0.00171 1.86073 A29 1.93619 0.00126 0.00000 0.01246 0.01237 1.94856 A30 1.92928 0.00113 0.00000 0.00995 0.00987 1.93915 A31 1.91980 -0.00144 0.00000 -0.01043 -0.01045 1.90935 A32 1.90688 0.00013 0.00000 -0.00070 -0.00063 1.90625 A33 1.91164 -0.00082 0.00000 -0.01311 -0.01307 1.89857 A34 1.93618 0.00126 0.00000 0.01246 0.01236 1.94854 A35 1.92927 0.00113 0.00000 0.00999 0.00991 1.93918 A36 1.85901 -0.00024 0.00000 0.00184 0.00171 1.86072 A37 1.91454 0.00027 0.00000 -0.00343 -0.00357 1.91097 A38 1.95103 -0.00290 0.00000 -0.03696 -0.03837 1.91267 A39 1.95089 0.00336 0.00000 0.03596 0.03586 1.98675 A40 1.99162 -0.00099 0.00000 -0.03050 -0.03163 1.95999 A41 1.83640 -0.00156 0.00000 -0.00050 -0.00067 1.83574 A42 1.81453 0.00221 0.00000 0.04220 0.04288 1.85741 A43 2.01662 -0.00805 0.00000 -0.07559 -0.07552 1.94110 A44 1.91195 0.00109 0.00000 0.00979 0.00964 1.92159 A45 1.91197 0.00109 0.00000 0.00974 0.00959 1.92156 A46 1.87342 0.00159 0.00000 0.02229 0.02160 1.89502 A47 1.87354 0.00158 0.00000 0.02216 0.02146 1.89500 A48 1.87062 0.00351 0.00000 0.01808 0.01783 1.88845 A49 1.91066 -0.00020 0.00000 -0.00799 -0.00773 1.90293 A50 1.91061 -0.00019 0.00000 -0.00796 -0.00770 1.90292 D1 -1.03103 0.00087 0.00000 0.00291 0.00267 -1.02835 D2 3.13985 0.00112 0.00000 0.01271 0.01260 -3.13074 D3 1.00387 0.00086 0.00000 0.00796 0.00805 1.01193 D4 2.12578 0.00019 0.00000 -0.00162 -0.00184 2.12393 D5 0.01347 0.00044 0.00000 0.00818 0.00808 0.02155 D6 -2.12251 0.00018 0.00000 0.00343 0.00354 -2.11897 D7 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00001 D8 -3.12527 -0.00084 0.00000 -0.00546 -0.00525 -3.13052 D9 3.12502 0.00084 0.00000 0.00563 0.00543 3.13044 D10 -0.00015 0.00000 0.00000 0.00008 0.00008 -0.00007 D11 -1.25080 0.00279 0.00000 0.07055 0.07006 -1.18075 D12 0.97656 -0.00051 0.00000 -0.00050 -0.00036 0.97620 D13 3.00653 -0.00027 0.00000 0.01824 0.01846 3.02499 D14 0.89155 0.00201 0.00000 0.05880 0.05824 0.94978 D15 3.11891 -0.00130 0.00000 -0.01225 -0.01217 3.10673 D16 -1.13430 -0.00105 0.00000 0.00649 0.00664 -1.12766 D17 3.02023 0.00107 0.00000 0.05159 0.05104 3.07126 D18 -1.03560 -0.00224 0.00000 -0.01946 -0.01937 -1.05497 D19 0.99438 -0.00199 0.00000 -0.00072 -0.00056 0.99382 D20 -0.95480 -0.00015 0.00000 -0.00569 -0.00583 -0.96063 D21 -3.08407 -0.00087 0.00000 -0.01404 -0.01408 -3.09815 D22 1.16896 -0.00020 0.00000 -0.00845 -0.00845 1.16051 D23 1.03898 0.00119 0.00000 0.01513 0.01505 1.05403 D24 -1.09029 0.00048 0.00000 0.00678 0.00680 -1.08348 D25 -3.12044 0.00115 0.00000 0.01238 0.01243 -3.10801 D26 -3.11751 0.00019 0.00000 -0.00021 -0.00036 -3.11787 D27 1.03641 -0.00053 0.00000 -0.00856 -0.00861 1.02780 D28 -0.99374 0.00014 0.00000 -0.00296 -0.00298 -0.99673 D29 -3.13972 -0.00112 0.00000 -0.01282 -0.01271 3.13076 D30 -0.01330 -0.00044 0.00000 -0.00827 -0.00817 -0.02147 D31 -1.00381 -0.00086 0.00000 -0.00805 -0.00814 -1.01196 D32 2.12261 -0.00018 0.00000 -0.00350 -0.00360 2.11900 D33 1.03117 -0.00087 0.00000 -0.00302 -0.00279 1.02838 D34 -2.12559 -0.00019 0.00000 0.00153 0.00175 -2.12384 D35 3.08451 0.00087 0.00000 0.01390 0.01394 3.09845 D36 -1.16853 0.00020 0.00000 0.00832 0.00833 -1.16020 D37 0.95518 0.00015 0.00000 0.00553 0.00567 0.96085 D38 -1.03604 0.00053 0.00000 0.00844 0.00849 -1.02755 D39 0.99411 -0.00014 0.00000 0.00286 0.00287 0.99699 D40 3.11782 -0.00019 0.00000 0.00006 0.00022 3.11803 D41 1.09078 -0.00048 0.00000 -0.00696 -0.00698 1.08379 D42 3.12093 -0.00115 0.00000 -0.01254 -0.01260 3.10833 D43 -1.03856 -0.00120 0.00000 -0.01533 -0.01525 -1.05381 D44 -0.97660 0.00051 0.00000 0.00048 0.00034 -0.97627 D45 1.25068 -0.00279 0.00000 -0.07048 -0.06998 1.18070 D46 -3.00662 0.00027 0.00000 -0.01824 -0.01845 -3.02507 D47 -3.11892 0.00129 0.00000 0.01221 0.01213 -3.10679 D48 -0.89164 -0.00200 0.00000 -0.05874 -0.05818 -0.94983 D49 1.13425 0.00105 0.00000 -0.00650 -0.00666 1.12759 D50 1.03549 0.00223 0.00000 0.01946 0.01938 1.05486 D51 -3.02042 -0.00106 0.00000 -0.05150 -0.05094 -3.07136 D52 -0.99453 0.00199 0.00000 0.00074 0.00059 -0.99394 D53 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D54 -2.20442 0.00444 0.00000 0.07596 0.07563 -2.12879 D55 2.10108 0.00322 0.00000 0.04054 0.04038 2.14146 D56 2.20449 -0.00444 0.00000 -0.07596 -0.07563 2.12886 D57 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D58 -1.97764 -0.00122 0.00000 -0.03544 -0.03527 -2.01291 D59 -2.10097 -0.00322 0.00000 -0.04056 -0.04040 -2.14137 D60 1.97777 0.00121 0.00000 0.03538 0.03521 2.01298 D61 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00005 D62 -1.88070 -0.00143 0.00000 -0.01809 -0.01815 -1.89885 D63 2.29516 -0.00108 0.00000 -0.01863 -0.01946 2.27569 D64 0.19616 -0.00027 0.00000 -0.00331 -0.00318 0.19298 D65 -0.00027 0.00000 0.00000 0.00013 0.00013 -0.00014 D66 2.11150 0.00002 0.00000 0.00047 0.00040 2.11190 D67 -2.11350 0.00123 0.00000 0.01687 0.01691 -2.09659 D68 -2.11216 -0.00002 0.00000 -0.00024 -0.00017 -2.11233 D69 -0.00038 0.00000 0.00000 0.00010 0.00010 -0.00029 D70 2.05780 0.00121 0.00000 0.01650 0.01661 2.07441 D71 2.11282 -0.00123 0.00000 -0.01662 -0.01666 2.09616 D72 -2.05860 -0.00121 0.00000 -0.01628 -0.01639 -2.07499 D73 -0.00041 0.00000 0.00000 0.00012 0.00012 -0.00029 D74 1.88063 0.00143 0.00000 0.01810 0.01816 1.89879 D75 -0.19629 0.00028 0.00000 0.00337 0.00323 -0.19306 D76 -2.29519 0.00107 0.00000 0.01860 0.01943 -2.27577 D77 1.75055 0.00344 0.00000 0.02886 0.02898 1.77953 D78 -2.33053 -0.00479 0.00000 -0.04384 -0.04428 -2.37481 D79 -0.32249 -0.00047 0.00000 0.00146 0.00128 -0.32121 D80 -1.75049 -0.00344 0.00000 -0.02891 -0.02903 -1.77952 D81 2.33049 0.00480 0.00000 0.04392 0.04435 2.37485 D82 0.32254 0.00047 0.00000 -0.00148 -0.00130 0.32124 Item Value Threshold Converged? Maximum Force 0.013088 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.133166 0.001800 NO RMS Displacement 0.023854 0.001200 NO Predicted change in Energy=-4.218168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021966 0.668302 -0.665361 2 6 0 0.793823 1.291953 -0.025531 3 6 0 0.793832 -1.291901 -0.025433 4 6 0 2.021978 -0.668285 -0.665319 5 1 0 2.819034 1.286889 -1.069423 6 1 0 2.819021 -1.286897 -1.069393 7 6 0 -0.431634 0.774708 -0.821571 8 1 0 -0.413371 1.189590 -1.833124 9 1 0 0.819758 -2.384856 -0.051252 10 1 0 0.819737 2.384906 -0.051447 11 6 0 0.697518 -0.776596 1.434616 12 1 0 -0.207575 -1.180654 1.900739 13 1 0 1.545534 -1.170741 2.004054 14 6 0 0.697387 0.776775 1.434553 15 1 0 -0.207910 1.180702 1.900387 16 1 0 1.545158 1.171145 2.004195 17 6 0 -0.431591 -0.774750 -0.821531 18 1 0 -0.413281 -1.189684 -1.833062 19 6 0 -2.312307 -0.000056 0.310268 20 1 0 -2.189306 -0.000071 1.400592 21 1 0 -3.369438 -0.000077 0.031349 22 8 0 -1.696111 1.151105 -0.250681 23 8 0 -1.696087 -1.151197 -0.250676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518768 0.000000 3 C 2.400045 2.583854 0.000000 4 C 1.336588 2.400047 1.518780 0.000000 5 H 1.086846 2.278424 3.441151 2.149722 0.000000 6 H 2.149731 3.441154 2.278435 1.086845 2.573786 7 C 2.460869 1.550150 2.531102 2.850765 3.300091 8 H 2.750687 2.176049 3.298922 3.278170 3.322822 9 H 3.338294 3.676990 1.093567 2.183810 4.302962 10 H 2.183798 1.093567 3.676990 3.338293 2.497820 11 C 2.872593 2.533811 1.551308 2.485086 3.876727 12 H 3.869672 3.290456 2.173783 3.437744 4.906220 13 H 3.276407 3.278589 2.167614 2.757719 4.136182 14 C 2.485138 1.551307 2.533828 2.872665 3.321369 15 H 3.437726 2.173708 3.290295 3.869626 4.241867 16 H 2.758029 2.167692 3.278792 3.276762 3.329157 17 C 2.850742 2.531110 1.550123 2.460841 3.857249 18 H 3.278119 3.298907 2.176027 2.750630 4.142996 19 C 4.492713 3.380842 3.380778 4.492697 5.467214 20 H 4.738110 3.549959 3.549857 4.738081 5.730681 21 H 5.477167 4.359509 4.359455 5.477154 6.416008 22 O 3.772155 2.504057 3.495545 4.160084 4.590786 23 O 4.160103 3.495615 2.504043 3.772153 5.196242 6 7 8 9 10 6 H 0.000000 7 C 3.857251 0.000000 8 H 4.143022 1.093481 0.000000 9 H 2.497834 3.484569 4.179993 0.000000 10 H 4.302962 2.179852 2.474612 4.769761 0.000000 11 C 3.321331 2.961741 3.972164 2.192999 3.495485 12 H 4.241846 3.359258 4.427432 2.513123 4.192805 13 H 3.328864 3.959560 4.912475 2.495017 4.170670 14 C 3.876831 2.522853 3.475905 3.495498 2.193000 15 H 4.906215 2.761148 3.739171 4.192637 2.513130 16 H 4.136622 3.471286 4.308271 4.170877 2.495019 17 C 3.300031 1.549458 2.209590 2.179827 3.484576 18 H 3.322711 2.209590 2.379274 2.474605 4.179973 19 C 5.467170 2.327713 3.100863 3.953201 3.953299 20 H 5.730627 2.937295 3.876360 4.104817 4.104981 21 H 6.415961 3.155702 3.691869 4.821136 4.821222 22 O 5.196206 1.437530 2.037408 4.344237 2.809172 23 O 4.590742 2.373578 3.103029 2.809121 4.344316 11 12 13 14 15 11 C 0.000000 12 H 1.095321 0.000000 13 H 1.094870 1.756178 0.000000 14 C 1.553372 2.206313 2.199205 0.000000 15 H 2.206300 2.361356 2.935063 1.095318 0.000000 16 H 2.199229 2.934916 2.341886 1.094868 1.756165 17 C 2.522913 2.761467 3.471277 2.961712 3.358968 18 H 3.475951 3.739475 4.308221 3.972135 4.427138 19 C 3.305483 2.890209 4.372910 3.305411 2.889836 20 H 2.989633 2.360335 3.960260 2.989588 2.360074 21 H 4.371758 3.858207 5.423925 4.371675 3.857824 22 O 3.505100 3.504491 4.580727 2.951097 2.615858 23 O 2.951251 2.616319 3.948708 3.505109 3.504212 16 17 18 19 20 16 H 0.000000 17 C 3.959644 0.000000 18 H 4.912590 1.093481 0.000000 19 C 4.372772 2.327705 3.100868 0.000000 20 H 3.960089 2.937264 3.876334 1.097240 0.000000 21 H 5.423757 3.155703 3.691891 1.093308 1.807634 22 O 3.948506 2.373563 3.103043 1.421103 2.072475 23 O 4.580763 1.437545 2.037405 1.421095 2.072449 21 22 23 21 H 0.000000 22 O 2.050557 0.000000 23 O 2.050540 2.302302 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 -2.027644 -0.668250 -0.668421 2 6 0 -0.799517 -1.291929 -0.028591 3 6 0 -0.799465 1.291925 -0.028493 4 6 0 -2.027626 0.668338 -0.668379 5 1 0 -2.824727 -1.286818 -1.072482 6 1 0 -2.824654 1.286968 -1.072453 7 6 0 0.425953 -0.774713 -0.824630 8 1 0 0.407680 -1.189595 -1.836184 9 1 0 -0.825366 2.384880 -0.054312 10 1 0 -0.825456 -2.384881 -0.054507 11 6 0 -0.703164 0.776618 1.431556 12 1 0 0.201939 1.180654 1.897680 13 1 0 -1.551170 1.170782 2.000994 14 6 0 -0.703069 -0.776754 1.431493 15 1 0 0.202219 -1.180702 1.897328 16 1 0 -1.550849 -1.171104 2.001136 17 6 0 0.425946 0.774745 -0.824591 18 1 0 0.407645 1.189679 -1.836122 19 6 0 2.306643 0.000007 0.307209 20 1 0 2.183642 0.000025 1.397533 21 1 0 3.363774 0.000004 0.028289 22 8 0 1.690421 -1.151140 -0.253741 23 8 0 1.690451 1.151162 -0.253736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131515 1.1749683 1.0760965 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 675.8595987754 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:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000141 0.000011 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) = -500.584501069 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 -0.002333995 0.003883082 0.000512984 2 6 0.000836575 0.000369197 -0.001053519 3 6 0.000847519 -0.000368407 -0.001055418 4 6 -0.002342335 -0.003884770 0.000510374 5 1 0.000593192 -0.000883563 -0.000155680 6 1 0.000595366 0.000884110 -0.000153021 7 6 -0.004579874 0.002789506 0.001418527 8 1 0.000661899 -0.000470760 -0.000634919 9 1 -0.000146968 -0.000326274 0.000209689 10 1 -0.000147874 0.000326175 0.000209530 11 6 0.000473879 -0.000846660 0.001467441 12 1 -0.000184081 0.000445407 -0.000576604 13 1 0.000094515 0.000523611 0.000123350 14 6 0.000466977 0.000845935 0.001464866 15 1 -0.000182980 -0.000445161 -0.000572094 16 1 0.000098812 -0.000524532 0.000118425 17 6 -0.004593024 -0.002792906 0.001419648 18 1 0.000662818 0.000470846 -0.000634928 19 6 0.008434255 -0.000002050 -0.007960420 20 1 -0.001891305 0.000002822 0.002516234 21 1 -0.002141348 0.000001532 0.001961296 22 8 0.002384891 -0.005041989 0.000434610 23 8 0.002393084 0.005044847 0.000429631 ------------------------------------------------------------------- Cartesian Forces: Max 0.008434255 RMS 0.002204772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005111743 RMS 0.000931660 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 8.6749D-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 0.01137 0.01260 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08429 0.08831 0.09160 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15548 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23703 0.24193 Eigenvalues --- 0.25246 0.25777 0.27143 0.27761 0.27795 Eigenvalues --- 0.29959 0.32053 0.32906 0.32925 0.32942 Eigenvalues --- 0.33109 0.33158 0.33250 0.33287 0.33748 Eigenvalues --- 0.34369 0.35005 0.36131 0.36218 0.36268 Eigenvalues --- 0.39356 0.39457 0.51664 RFO step: Lambda=-5.93047291D-04 EMin= 3.65435565D-03 Quartic linear search produced a step of 0.10681. Iteration 1 RMS(Cart)= 0.00893631 RMS(Int)= 0.00009050 Iteration 2 RMS(Cart)= 0.00007450 RMS(Int)= 0.00004044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87006 -0.00170 0.00021 -0.00626 -0.00605 2.86401 R2 2.52578 0.00265 -0.00110 0.00542 0.00431 2.53010 R3 2.05384 -0.00001 0.00175 -0.00055 0.00121 2.05505 R4 2.92936 -0.00014 -0.00072 -0.00005 -0.00076 2.92860 R5 2.06654 0.00032 -0.00274 0.00188 -0.00086 2.06568 R6 2.93155 0.00115 0.00013 0.00435 0.00446 2.93601 R7 2.87008 -0.00171 0.00021 -0.00627 -0.00606 2.86402 R8 2.06654 0.00032 -0.00274 0.00188 -0.00086 2.06568 R9 2.93155 0.00115 0.00013 0.00435 0.00446 2.93601 R10 2.92931 -0.00013 -0.00073 -0.00003 -0.00074 2.92857 R11 2.05384 -0.00001 0.00175 -0.00055 0.00121 2.05505 R12 2.06638 0.00042 -0.00269 0.00220 -0.00048 2.06590 R13 2.92805 0.00058 -0.00162 0.00646 0.00483 2.93289 R14 2.71654 -0.00511 -0.00126 -0.01358 -0.01485 2.70168 R15 2.06986 -0.00026 -0.00191 -0.00029 -0.00220 2.06766 R16 2.06900 -0.00005 -0.00177 0.00035 -0.00141 2.06759 R17 2.93545 0.00055 0.00186 0.00091 0.00273 2.93818 R18 2.06985 -0.00026 -0.00192 -0.00029 -0.00220 2.06765 R19 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R20 2.06638 0.00042 -0.00269 0.00221 -0.00048 2.06590 R21 2.71657 -0.00511 -0.00127 -0.01360 -0.01488 2.70169 R22 2.07348 0.00229 -0.00037 0.00759 0.00722 2.08070 R23 2.06605 0.00157 -0.00123 0.00551 0.00427 2.07033 R24 2.68550 -0.00402 -0.00353 -0.01166 -0.01515 2.67035 R25 2.68548 -0.00402 -0.00353 -0.01164 -0.01514 2.67034 A1 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99627 A2 2.11291 0.00103 0.00352 0.00499 0.00850 2.12142 A3 2.17628 -0.00116 -0.00289 -0.00802 -0.01091 2.16537 A4 1.86075 -0.00064 0.00164 -0.00656 -0.00493 1.85582 A5 1.96195 0.00033 -0.00136 0.00451 0.00316 1.96511 A6 1.88642 0.00004 0.00133 -0.00067 0.00066 1.88708 A7 1.91777 0.00023 -0.00109 0.00237 0.00128 1.91905 A8 1.90009 0.00007 -0.00078 0.00007 -0.00071 1.89938 A9 1.93444 -0.00006 0.00034 -0.00008 0.00024 1.93468 A10 1.96195 0.00033 -0.00136 0.00451 0.00316 1.96511 A11 1.88635 0.00004 0.00133 -0.00063 0.00070 1.88705 A12 1.86074 -0.00064 0.00164 -0.00655 -0.00492 1.85582 A13 1.93444 -0.00006 0.00034 -0.00009 0.00023 1.93467 A14 1.91777 0.00023 -0.00109 0.00237 0.00128 1.91905 A15 1.90018 0.00007 -0.00078 0.00002 -0.00076 1.89942 A16 1.99392 0.00013 -0.00063 0.00298 0.00235 1.99626 A17 2.17630 -0.00116 -0.00289 -0.00803 -0.01092 2.16538 A18 2.11291 0.00103 0.00352 0.00499 0.00850 2.12142 A19 1.91266 0.00002 -0.00410 0.00250 -0.00177 1.91089 A20 1.91096 0.00026 -0.00038 0.00171 0.00132 1.91227 A21 1.98676 -0.00028 0.00384 -0.00718 -0.00335 1.98341 A22 1.95998 -0.00020 -0.00339 -0.00302 -0.00652 1.95346 A23 1.85743 0.00069 0.00458 0.00821 0.01288 1.87031 A24 1.83573 -0.00052 -0.00007 -0.00252 -0.00263 1.83310 A25 1.90635 -0.00025 -0.00007 -0.00456 -0.00463 1.90172 A26 1.89846 0.00036 -0.00140 0.00610 0.00471 1.90317 A27 1.90937 0.00011 -0.00111 0.00217 0.00105 1.91042 A28 1.86073 0.00028 0.00018 0.00473 0.00490 1.86563 A29 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A30 1.93915 -0.00030 0.00105 -0.00281 -0.00178 1.93737 A31 1.90935 0.00012 -0.00112 0.00219 0.00107 1.91042 A32 1.90625 -0.00025 -0.00007 -0.00451 -0.00458 1.90167 A33 1.89857 0.00036 -0.00140 0.00604 0.00464 1.90321 A34 1.94854 -0.00018 0.00132 -0.00536 -0.00406 1.94448 A35 1.93918 -0.00030 0.00106 -0.00285 -0.00180 1.93738 A36 1.86072 0.00028 0.00018 0.00474 0.00491 1.86562 A37 1.91097 0.00026 -0.00038 0.00170 0.00130 1.91228 A38 1.91267 0.00002 -0.00410 0.00249 -0.00177 1.91089 A39 1.98675 -0.00027 0.00383 -0.00717 -0.00334 1.98341 A40 1.95999 -0.00020 -0.00338 -0.00303 -0.00651 1.95347 A41 1.83574 -0.00052 -0.00007 -0.00253 -0.00265 1.83309 A42 1.85741 0.00069 0.00458 0.00823 0.01289 1.87030 A43 1.94110 -0.00226 -0.00807 -0.02232 -0.03037 1.91073 A44 1.92159 0.00034 0.00103 0.00507 0.00604 1.92763 A45 1.92156 0.00034 0.00102 0.00512 0.00609 1.92765 A46 1.89502 0.00030 0.00231 0.00480 0.00696 1.90198 A47 1.89500 0.00030 0.00229 0.00483 0.00697 1.90198 A48 1.88845 0.00107 0.00190 0.00316 0.00499 1.89344 A49 1.90293 -0.00003 -0.00083 -0.00120 -0.00199 1.90095 A50 1.90292 -0.00003 -0.00082 -0.00118 -0.00197 1.90095 D1 -1.02835 -0.00004 0.00029 -0.00064 -0.00039 -1.02875 D2 -3.13074 -0.00010 0.00135 -0.00192 -0.00060 -3.13133 D3 1.01193 -0.00027 0.00086 -0.00429 -0.00343 1.00850 D4 2.12393 0.00012 -0.00020 0.00553 0.00532 2.12925 D5 0.02155 0.00006 0.00086 0.00424 0.00512 0.02667 D6 -2.11897 -0.00011 0.00038 0.00187 0.00228 -2.11669 D7 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D8 -3.13052 0.00015 -0.00056 0.00638 0.00580 -3.12472 D9 3.13044 -0.00015 0.00058 -0.00633 -0.00573 3.12472 D10 -0.00007 0.00000 0.00001 0.00005 0.00006 -0.00001 D11 -1.18075 0.00014 0.00748 0.00050 0.00793 -1.17282 D12 0.97620 0.00008 -0.00004 -0.00050 -0.00051 0.97569 D13 3.02499 -0.00057 0.00197 -0.00702 -0.00504 3.01995 D14 0.94978 0.00028 0.00622 0.00331 0.00946 0.95925 D15 3.10673 0.00023 -0.00130 0.00231 0.00102 3.10776 D16 -1.12766 -0.00043 0.00071 -0.00421 -0.00350 -1.13116 D17 3.07126 0.00040 0.00545 0.00472 0.01010 3.08137 D18 -1.05497 0.00034 -0.00207 0.00372 0.00166 -1.05331 D19 0.99382 -0.00031 -0.00006 -0.00280 -0.00286 0.99096 D20 -0.96063 0.00027 -0.00062 0.00461 0.00398 -0.95666 D21 -3.09815 0.00058 -0.00150 0.01274 0.01123 -3.08692 D22 1.16051 0.00019 -0.00090 0.00622 0.00532 1.16583 D23 1.05403 -0.00043 0.00161 -0.00345 -0.00185 1.05218 D24 -1.08348 -0.00012 0.00073 0.00468 0.00540 -1.07808 D25 -3.10801 -0.00051 0.00133 -0.00184 -0.00051 -3.10852 D26 -3.11787 -0.00014 -0.00004 -0.00052 -0.00057 -3.11844 D27 1.02780 0.00018 -0.00092 0.00760 0.00668 1.03448 D28 -0.99673 -0.00022 -0.00032 0.00109 0.00077 -0.99595 D29 3.13076 0.00010 -0.00136 0.00192 0.00058 3.13134 D30 -0.02147 -0.00006 -0.00087 -0.00430 -0.00518 -0.02664 D31 -1.01196 0.00027 -0.00087 0.00431 0.00344 -1.00852 D32 2.11900 0.00011 -0.00038 -0.00191 -0.00232 2.11668 D33 1.02838 0.00004 -0.00030 0.00063 0.00037 1.02875 D34 -2.12384 -0.00013 0.00019 -0.00559 -0.00539 -2.12923 D35 3.09845 -0.00058 0.00149 -0.01291 -0.01142 3.08703 D36 -1.16020 -0.00019 0.00089 -0.00640 -0.00552 -1.16572 D37 0.96085 -0.00027 0.00061 -0.00472 -0.00411 0.95674 D38 -1.02755 -0.00018 0.00091 -0.00776 -0.00684 -1.03439 D39 0.99699 0.00022 0.00031 -0.00125 -0.00094 0.99605 D40 3.11803 0.00014 0.00002 0.00043 0.00047 3.11850 D41 1.08379 0.00012 -0.00075 -0.00486 -0.00560 1.07819 D42 3.10833 0.00051 -0.00135 0.00165 0.00030 3.10863 D43 -1.05381 0.00043 -0.00163 0.00333 0.00171 -1.05210 D44 -0.97627 -0.00008 0.00004 0.00055 0.00056 -0.97571 D45 1.18070 -0.00014 -0.00747 -0.00046 -0.00788 1.17281 D46 -3.02507 0.00057 -0.00197 0.00708 0.00510 -3.01997 D47 -3.10679 -0.00023 0.00130 -0.00227 -0.00099 -3.10778 D48 -0.94983 -0.00029 -0.00621 -0.00328 -0.00943 -0.95926 D49 1.12759 0.00043 -0.00071 0.00427 0.00355 1.13114 D50 1.05486 -0.00034 0.00207 -0.00365 -0.00159 1.05327 D51 -3.07136 -0.00040 -0.00544 -0.00466 -0.01003 -3.08139 D52 -0.99394 0.00032 0.00006 0.00289 0.00295 -0.99099 D53 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D54 -2.12879 -0.00008 0.00808 -0.00236 0.00568 -2.12312 D55 2.14146 -0.00050 0.00431 -0.00917 -0.00487 2.13659 D56 2.12886 0.00008 -0.00808 0.00232 -0.00572 2.12314 D57 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 D58 -2.01291 -0.00041 -0.00377 -0.00682 -0.01057 -2.02347 D59 -2.14137 0.00049 -0.00431 0.00911 0.00481 -2.13655 D60 2.01298 0.00041 0.00376 0.00678 0.01052 2.02350 D61 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D62 -1.89885 0.00016 -0.00194 0.01020 0.00823 -1.89062 D63 2.27569 -0.00018 -0.00208 0.00577 0.00358 2.27927 D64 0.19298 -0.00002 -0.00034 0.00656 0.00622 0.19920 D65 -0.00014 0.00000 0.00001 0.00007 0.00009 -0.00006 D66 2.11190 -0.00036 0.00004 -0.00760 -0.00756 2.10433 D67 -2.09659 -0.00033 0.00181 -0.00706 -0.00525 -2.10183 D68 -2.11233 0.00036 -0.00002 0.00784 0.00782 -2.10451 D69 -0.00029 0.00000 0.00001 0.00016 0.00017 -0.00012 D70 2.07441 0.00003 0.00177 0.00070 0.00249 2.07690 D71 2.09616 0.00033 -0.00178 0.00730 0.00551 2.10166 D72 -2.07499 -0.00003 -0.00175 -0.00038 -0.00214 -2.07713 D73 -0.00029 0.00000 0.00001 0.00016 0.00018 -0.00011 D74 1.89879 -0.00016 0.00194 -0.01017 -0.00820 1.89059 D75 -0.19306 0.00002 0.00035 -0.00652 -0.00617 -0.19923 D76 -2.27577 0.00018 0.00208 -0.00573 -0.00354 -2.27930 D77 1.77953 0.00102 0.00310 -0.00089 0.00225 1.78178 D78 -2.37481 -0.00137 -0.00473 -0.02220 -0.02702 -2.40183 D79 -0.32121 -0.00026 0.00014 -0.01210 -0.01201 -0.33321 D80 -1.77952 -0.00102 -0.00310 0.00090 -0.00224 -1.78176 D81 2.37485 0.00137 0.00474 0.02217 0.02700 2.40184 D82 0.32124 0.00026 -0.00014 0.01208 0.01199 0.33323 Item Value Threshold Converged? Maximum Force 0.005112 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.059519 0.001800 NO RMS Displacement 0.008951 0.001200 NO Predicted change in Energy=-3.418793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014102 0.669467 -0.666373 2 6 0 0.790747 1.295011 -0.026812 3 6 0 0.790800 -1.294960 -0.026722 4 6 0 2.014134 -0.669404 -0.666326 5 1 0 2.819350 1.278637 -1.070245 6 1 0 2.819406 -1.278566 -1.070161 7 6 0 -0.431902 0.775971 -0.825211 8 1 0 -0.405385 1.184145 -1.839034 9 1 0 0.816188 -2.387494 -0.051618 10 1 0 0.816084 2.387545 -0.051797 11 6 0 0.691618 -0.777330 1.434824 12 1 0 -0.218432 -1.176780 1.892456 13 1 0 1.535431 -1.169421 2.010452 14 6 0 0.691537 0.777486 1.434767 15 1 0 -0.218603 1.176877 1.892263 16 1 0 1.535242 1.169715 2.010460 17 6 0 -0.431856 -0.776045 -0.825161 18 1 0 -0.405307 -1.184290 -1.838953 19 6 0 -2.291626 -0.000053 0.310507 20 1 0 -2.168667 -0.000015 1.404682 21 1 0 -3.358835 -0.000083 0.062845 22 8 0 -1.688971 1.146675 -0.253974 23 8 0 -1.688919 -1.146776 -0.253921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515566 0.000000 3 C 2.400957 2.589971 0.000000 4 C 1.338871 2.400954 1.515573 0.000000 5 H 1.087485 2.281282 3.439093 2.146249 0.000000 6 H 2.146250 3.439089 2.281289 1.087485 2.557202 7 C 2.453469 1.549746 2.534036 2.845601 3.298993 8 H 2.737507 2.174206 3.295648 3.265725 3.316456 9 H 3.340349 3.682676 1.093112 2.182836 4.300090 10 H 2.182829 1.093113 3.682677 3.340345 2.505990 11 C 2.873537 2.537874 1.553671 2.485061 3.876804 12 H 3.865287 3.288128 2.171580 3.433533 4.902529 13 H 3.282686 3.283051 2.172628 2.764835 4.139097 14 C 2.485083 1.553669 2.537880 2.873560 3.324729 15 H 3.433519 2.171541 3.288065 3.865262 4.244522 16 H 2.764958 2.172660 3.283128 3.282816 3.339392 17 C 2.845598 2.534047 1.549731 2.453461 3.853846 18 H 3.265716 3.295654 2.174190 2.737491 4.129811 19 C 4.465629 3.360357 3.360335 4.465625 5.446430 20 H 4.715192 3.533327 3.533305 4.715187 5.713189 21 H 5.463379 4.347912 4.347896 5.463377 6.410069 22 O 3.756401 2.494516 3.487476 4.145017 4.583522 23 O 4.145024 3.487499 2.494510 3.756403 5.183966 6 7 8 9 10 6 H 0.000000 7 C 3.853846 0.000000 8 H 4.129817 1.093227 0.000000 9 H 2.506000 3.487647 4.176565 0.000000 10 H 4.300085 2.180093 2.476767 4.775038 0.000000 11 C 3.324706 2.963578 3.971012 2.194915 3.498852 12 H 4.244517 3.353285 4.419608 2.513104 4.189839 13 H 3.339264 3.961809 4.911677 2.500628 4.174007 14 C 3.876834 2.523809 3.476547 3.498853 2.194920 15 H 4.902515 2.755156 3.735976 4.189774 2.513098 16 H 4.139249 3.473575 4.311015 4.174079 2.500640 17 C 3.298978 1.552017 2.207030 2.180080 3.487657 18 H 3.316430 2.207035 2.368435 2.476755 4.176569 19 C 5.446420 2.313146 3.095280 3.935672 3.935702 20 H 5.713179 2.931029 3.877253 4.090260 4.090295 21 H 6.410062 3.155605 3.707075 4.810785 4.810806 22 O 5.183958 1.429670 2.039954 4.336717 2.802844 23 O 4.583515 2.367155 3.097295 2.802832 4.336741 11 12 13 14 15 11 C 0.000000 12 H 1.094156 0.000000 13 H 1.094122 1.757843 0.000000 14 C 1.554816 2.203787 2.198640 0.000000 15 H 2.203787 2.353657 2.931846 1.094153 0.000000 16 H 2.198646 2.931780 2.339136 1.094123 1.757838 17 C 2.523832 2.755283 3.473566 2.963570 3.353174 18 H 3.476560 3.736093 4.310986 3.971004 4.419495 19 C 3.281462 2.861011 4.347826 3.281430 2.860863 20 H 2.964179 2.329403 3.931261 2.964149 2.329283 21 H 4.346563 3.820239 5.395773 4.346527 3.820087 22 O 3.495860 3.488279 4.570415 2.941932 2.601773 23 O 2.941990 2.601954 3.940092 3.495857 3.488165 16 17 18 19 20 16 H 0.000000 17 C 3.961844 0.000000 18 H 4.911726 1.093225 0.000000 19 C 4.347771 2.313148 3.095286 0.000000 20 H 3.931181 2.931030 3.877256 1.101062 0.000000 21 H 5.395704 3.155611 3.707089 1.095569 1.793607 22 O 3.940018 2.367160 3.097313 1.413088 2.072714 23 O 4.570423 1.429673 2.039949 1.413085 2.072724 21 22 23 21 H 0.000000 22 O 2.050335 0.000000 23 O 2.050333 2.293451 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 -2.020089 -0.669417 -0.666037 2 6 0 -0.796072 -1.294986 -0.027769 3 6 0 -0.796055 1.294985 -0.027710 4 6 0 -2.020086 0.669453 -0.666006 5 1 0 -2.825782 -1.278571 -1.069044 6 1 0 -2.825771 1.278631 -1.068992 7 6 0 0.425742 -0.775989 -0.827473 8 1 0 0.398136 -1.184174 -1.841263 9 1 0 -0.821441 2.387519 -0.052593 10 1 0 -0.821464 -2.387520 -0.052713 11 6 0 -0.695333 0.777370 1.433735 12 1 0 0.215213 1.176801 1.890395 13 1 0 -1.538523 1.169490 2.010255 14 6 0 -0.695294 -0.777446 1.433697 15 1 0 0.215322 -1.176856 1.890230 16 1 0 -1.538397 -1.169646 2.010293 17 6 0 0.425737 0.776028 -0.827443 18 1 0 0.398121 1.184261 -1.841211 19 6 0 2.286693 0.000000 0.306258 20 1 0 2.164898 -0.000022 1.400562 21 1 0 3.353638 -0.000002 0.057460 22 8 0 1.683408 -1.146719 -0.257568 23 8 0 1.683416 1.146732 -0.257544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115692 1.1830237 1.0837372 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 677.1218598837 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:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000700 0.000000 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) = -500.584850502 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 0.000027044 0.001069946 0.000234785 2 6 0.001110623 -0.000597070 -0.000413170 3 6 0.001116745 0.000596945 -0.000410672 4 6 0.000023838 -0.001071186 0.000233810 5 1 -0.000189115 -0.000436065 0.000045754 6 1 -0.000188803 0.000435847 0.000045883 7 6 -0.000804008 0.001271392 0.000976426 8 1 -0.000135933 0.000281794 -0.000622824 9 1 -0.000149016 -0.000604271 0.000172654 10 1 -0.000149716 0.000603590 0.000172988 11 6 0.000142118 0.000262540 -0.000117030 12 1 -0.000333542 -0.000114262 0.000192932 13 1 0.000317143 0.000007232 0.000062305 14 6 0.000142890 -0.000262277 -0.000117951 15 1 -0.000334499 0.000114006 0.000195999 16 1 0.000317811 -0.000007286 0.000059736 17 6 -0.000810128 -0.001268304 0.000978486 18 1 -0.000135879 -0.000281395 -0.000624250 19 6 -0.000281583 0.000000812 -0.000578260 20 1 0.000039209 -0.000001066 0.000822290 21 1 -0.000832377 -0.000000236 0.000008467 22 8 0.000553558 -0.001252893 -0.000659940 23 8 0.000553619 0.001252206 -0.000658421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271392 RMS 0.000561846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837030 RMS 0.000281855 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 2.5507D-01 Trust test= 1.02D+00 RLast= 8.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01279 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05201 0.05205 0.05545 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08455 0.08766 0.08871 0.10194 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14971 0.15985 Eigenvalues --- 0.16309 0.19024 0.20785 0.23680 0.24187 Eigenvalues --- 0.25478 0.25787 0.27279 0.27768 0.27806 Eigenvalues --- 0.30070 0.32623 0.32906 0.32941 0.32942 Eigenvalues --- 0.33111 0.33158 0.33253 0.33287 0.33743 Eigenvalues --- 0.34293 0.35731 0.36094 0.36218 0.36762 Eigenvalues --- 0.38177 0.39336 0.51237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.63810913D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02895 -0.02895 Iteration 1 RMS(Cart)= 0.00481512 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00001016 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 -0.00018 -0.00110 -0.00128 2.86273 R2 2.53010 0.00053 0.00012 0.00128 0.00140 2.53150 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R4 2.92860 0.00082 -0.00002 0.00294 0.00292 2.93151 R5 2.06568 0.00060 -0.00002 0.00159 0.00156 2.06725 R6 2.93601 0.00016 0.00013 0.00072 0.00085 2.93686 R7 2.86402 -0.00029 -0.00018 -0.00111 -0.00129 2.86273 R8 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R9 2.93601 0.00016 0.00013 0.00072 0.00085 2.93686 R10 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93150 R11 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R12 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06776 R13 2.93289 0.00083 0.00014 0.00307 0.00321 2.93609 R14 2.70168 -0.00042 -0.00043 -0.00193 -0.00236 2.69933 R15 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06857 R16 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R17 2.93818 -0.00005 0.00008 -0.00017 -0.00010 2.93808 R18 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R19 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R20 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06775 R21 2.70169 -0.00042 -0.00043 -0.00193 -0.00236 2.69933 R22 2.08070 0.00082 0.00021 0.00281 0.00301 2.08372 R23 2.07033 0.00081 0.00012 0.00256 0.00268 2.07301 R24 2.67035 -0.00015 -0.00044 -0.00137 -0.00181 2.66854 R25 2.67034 -0.00015 -0.00044 -0.00138 -0.00181 2.66853 A1 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A2 2.12142 0.00024 0.00025 0.00223 0.00248 2.12390 A3 2.16537 -0.00029 -0.00032 -0.00259 -0.00290 2.16247 A4 1.85582 0.00005 -0.00014 0.00011 -0.00003 1.85579 A5 1.96511 0.00014 0.00009 0.00201 0.00210 1.96720 A6 1.88708 -0.00026 0.00002 -0.00168 -0.00166 1.88542 A7 1.91905 -0.00010 0.00004 -0.00032 -0.00028 1.91877 A8 1.89938 0.00022 -0.00002 0.00139 0.00137 1.90076 A9 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A10 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A11 1.88705 -0.00025 0.00002 -0.00166 -0.00164 1.88542 A12 1.85582 0.00005 -0.00014 0.00011 -0.00003 1.85579 A13 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A14 1.91905 -0.00010 0.00004 -0.00031 -0.00028 1.91877 A15 1.89942 0.00021 -0.00002 0.00137 0.00135 1.90077 A16 1.99626 0.00005 0.00007 0.00037 0.00044 1.99671 A17 2.16538 -0.00029 -0.00032 -0.00259 -0.00291 2.16247 A18 2.12142 0.00024 0.00025 0.00223 0.00248 2.12390 A19 1.91089 -0.00011 -0.00005 -0.00089 -0.00095 1.90995 A20 1.91227 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A21 1.98341 0.00070 -0.00010 0.00576 0.00567 1.98907 A22 1.95346 0.00017 -0.00019 -0.00117 -0.00136 1.95210 A23 1.87031 -0.00020 0.00037 -0.00148 -0.00111 1.86919 A24 1.83310 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A25 1.90172 0.00003 -0.00013 0.00079 0.00066 1.90238 A26 1.90317 -0.00006 0.00014 -0.00095 -0.00082 1.90235 A27 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A28 1.86563 0.00006 0.00014 0.00103 0.00117 1.86680 A29 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A30 1.93737 -0.00005 -0.00005 -0.00152 -0.00157 1.93580 A31 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A32 1.90167 0.00003 -0.00013 0.00082 0.00069 1.90236 A33 1.90321 -0.00006 0.00013 -0.00098 -0.00085 1.90236 A34 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94468 A35 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A36 1.86562 0.00006 0.00014 0.00103 0.00117 1.86680 A37 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A38 1.91089 -0.00011 -0.00005 -0.00089 -0.00095 1.90995 A39 1.98341 0.00070 -0.00010 0.00576 0.00566 1.98908 A40 1.95347 0.00017 -0.00019 -0.00117 -0.00137 1.95210 A41 1.83309 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A42 1.87030 -0.00020 0.00037 -0.00148 -0.00111 1.86919 A43 1.91073 -0.00014 -0.00088 -0.00279 -0.00367 1.90706 A44 1.92763 0.00015 0.00017 0.00036 0.00053 1.92817 A45 1.92765 0.00015 0.00018 0.00035 0.00052 1.92817 A46 1.90198 0.00033 0.00020 0.00259 0.00279 1.90477 A47 1.90198 0.00033 0.00020 0.00258 0.00279 1.90476 A48 1.89344 -0.00081 0.00014 -0.00300 -0.00286 1.89059 A49 1.90095 0.00084 -0.00006 0.00366 0.00360 1.90455 A50 1.90095 0.00084 -0.00006 0.00365 0.00360 1.90455 D1 -1.02875 -0.00012 -0.00001 -0.00032 -0.00033 -1.02908 D2 -3.13133 -0.00011 -0.00002 -0.00117 -0.00119 -3.13252 D3 1.00850 0.00004 -0.00010 0.00053 0.00043 1.00893 D4 2.12925 -0.00009 0.00015 -0.00151 -0.00135 2.12790 D5 0.02667 -0.00008 0.00015 -0.00236 -0.00222 0.02445 D6 -2.11669 0.00007 0.00007 -0.00066 -0.00059 -2.11728 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12472 0.00002 0.00017 -0.00127 -0.00110 -3.12582 D9 3.12472 -0.00003 -0.00017 0.00128 0.00111 3.12583 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.17282 -0.00005 0.00023 0.00214 0.00237 -1.17045 D12 0.97569 -0.00001 -0.00001 -0.00022 -0.00024 0.97545 D13 3.01995 -0.00018 -0.00015 0.00087 0.00072 3.02068 D14 0.95925 0.00010 0.00027 0.00445 0.00472 0.96397 D15 3.10776 0.00013 0.00003 0.00209 0.00211 3.10987 D16 -1.13116 -0.00004 -0.00010 0.00318 0.00308 -1.12808 D17 3.08137 0.00011 0.00029 0.00335 0.00364 3.08501 D18 -1.05331 0.00015 0.00005 0.00099 0.00104 -1.05228 D19 0.99096 -0.00002 -0.00008 0.00208 0.00200 0.99296 D20 -0.95666 -0.00004 0.00012 -0.00044 -0.00033 -0.95698 D21 -3.08692 -0.00004 0.00033 -0.00157 -0.00125 -3.08817 D22 1.16583 -0.00009 0.00015 -0.00271 -0.00256 1.16328 D23 1.05218 0.00000 -0.00005 -0.00048 -0.00053 1.05165 D24 -1.07808 0.00000 0.00016 -0.00161 -0.00145 -1.07954 D25 -3.10852 -0.00005 -0.00001 -0.00275 -0.00276 -3.11128 D26 -3.11844 -0.00002 -0.00002 -0.00087 -0.00089 -3.11933 D27 1.03448 -0.00001 0.00019 -0.00200 -0.00181 1.03267 D28 -0.99595 -0.00006 0.00002 -0.00314 -0.00312 -0.99908 D29 3.13134 0.00011 0.00002 0.00117 0.00119 3.13253 D30 -0.02664 0.00008 -0.00015 0.00235 0.00220 -0.02444 D31 -1.00852 -0.00004 0.00010 -0.00051 -0.00041 -1.00893 D32 2.11668 -0.00007 -0.00007 0.00067 0.00060 2.11728 D33 1.02875 0.00012 0.00001 0.00032 0.00033 1.02908 D34 -2.12923 0.00009 -0.00016 0.00149 0.00134 -2.12789 D35 3.08703 0.00004 -0.00033 0.00148 0.00115 3.08818 D36 -1.16572 0.00009 -0.00016 0.00262 0.00246 -1.16326 D37 0.95674 0.00004 -0.00012 0.00037 0.00026 0.95699 D38 -1.03439 0.00001 -0.00020 0.00193 0.00173 -1.03266 D39 0.99605 0.00006 -0.00003 0.00306 0.00304 0.99908 D40 3.11850 0.00002 0.00001 0.00082 0.00083 3.11934 D41 1.07819 0.00000 -0.00016 0.00152 0.00136 1.07955 D42 3.10863 0.00005 0.00001 0.00266 0.00267 3.11130 D43 -1.05210 0.00000 0.00005 0.00041 0.00046 -1.05164 D44 -0.97571 0.00001 0.00002 0.00023 0.00025 -0.97546 D45 1.17281 0.00005 -0.00023 -0.00214 -0.00237 1.17044 D46 -3.01997 0.00018 0.00015 -0.00087 -0.00072 -3.02069 D47 -3.10778 -0.00013 -0.00003 -0.00208 -0.00210 -3.10988 D48 -0.95926 -0.00010 -0.00027 -0.00445 -0.00472 -0.96398 D49 1.13114 0.00004 0.00010 -0.00318 -0.00307 1.12807 D50 1.05327 -0.00015 -0.00005 -0.00097 -0.00102 1.05226 D51 -3.08139 -0.00011 -0.00029 -0.00334 -0.00363 -3.08503 D52 -0.99099 0.00002 0.00009 -0.00207 -0.00198 -0.99297 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D54 -2.12312 0.00013 0.00016 0.00225 0.00241 -2.12070 D55 2.13659 0.00051 -0.00014 0.00558 0.00544 2.14202 D56 2.12314 -0.00013 -0.00017 -0.00225 -0.00242 2.12072 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D58 -2.02347 0.00038 -0.00031 0.00333 0.00302 -2.02045 D59 -2.13655 -0.00052 0.00014 -0.00559 -0.00545 -2.14200 D60 2.02350 -0.00038 0.00030 -0.00333 -0.00303 2.02047 D61 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D62 -1.89062 0.00006 0.00024 -0.00253 -0.00229 -1.89291 D63 2.27927 -0.00010 0.00010 -0.00397 -0.00386 2.27541 D64 0.19920 0.00000 0.00018 -0.00104 -0.00086 0.19834 D65 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D66 2.10433 0.00005 -0.00022 0.00152 0.00130 2.10563 D67 -2.10183 0.00005 -0.00015 0.00201 0.00185 -2.09998 D68 -2.10451 -0.00005 0.00023 -0.00138 -0.00116 -2.10566 D69 -0.00012 0.00000 0.00000 0.00009 0.00009 -0.00002 D70 2.07690 0.00000 0.00007 0.00058 0.00065 2.07755 D71 2.10166 -0.00005 0.00016 -0.00187 -0.00171 2.09995 D72 -2.07713 0.00000 -0.00006 -0.00040 -0.00046 -2.07760 D73 -0.00011 0.00000 0.00001 0.00009 0.00009 -0.00002 D74 1.89059 -0.00006 -0.00024 0.00253 0.00230 1.89289 D75 -0.19923 0.00000 -0.00018 0.00105 0.00087 -0.19836 D76 -2.27930 0.00010 -0.00010 0.00398 0.00387 -2.27543 D77 1.78178 -0.00009 0.00007 0.00109 0.00115 1.78294 D78 -2.40183 0.00004 -0.00078 -0.00050 -0.00128 -2.40311 D79 -0.33321 0.00015 -0.00035 0.00235 0.00200 -0.33121 D80 -1.78176 0.00009 -0.00006 -0.00110 -0.00116 -1.78293 D81 2.40184 -0.00004 0.00078 0.00050 0.00128 2.40312 D82 0.33323 -0.00015 0.00035 -0.00236 -0.00201 0.33122 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027565 0.001800 NO RMS Displacement 0.004812 0.001200 NO Predicted change in Energy=-3.113057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013443 0.669844 -0.665967 2 6 0 0.791741 1.295712 -0.025171 3 6 0 0.791808 -1.295657 -0.025076 4 6 0 2.013480 -0.669768 -0.665917 5 1 0 2.818918 1.276132 -1.072436 6 1 0 2.818989 -1.276044 -1.072338 7 6 0 -0.433337 0.776819 -0.822942 8 1 0 -0.405617 1.183978 -1.838198 9 1 0 0.816154 -2.389083 -0.048117 10 1 0 0.816022 2.389138 -0.048298 11 6 0 0.696816 -0.777302 1.436968 12 1 0 -0.211702 -1.177104 1.898472 13 1 0 1.544029 -1.167915 2.009190 14 6 0 0.696768 0.777463 1.436910 15 1 0 -0.211783 1.177248 1.898363 16 1 0 1.543944 1.168170 2.009123 17 6 0 -0.433289 -0.776895 -0.822890 18 1 0 -0.405536 -1.184121 -1.838118 19 6 0 -2.299500 -0.000062 0.303982 20 1 0 -2.183254 -0.000027 1.400494 21 1 0 -3.367442 -0.000099 0.053207 22 8 0 -1.692288 1.144709 -0.257177 23 8 0 -1.692226 -1.144824 -0.257117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514889 0.000000 3 C 2.401318 2.591369 0.000000 4 C 1.339612 2.401316 1.514892 0.000000 5 H 1.087011 2.281797 3.438057 2.144882 0.000000 6 H 2.144882 3.438055 2.281799 1.087011 2.552176 7 C 2.454143 1.551291 2.536281 2.846785 3.299806 8 H 2.736843 2.175596 3.296942 3.265371 3.315495 9 H 3.342496 3.684948 1.093941 2.184333 4.300477 10 H 2.184332 1.093940 3.684948 3.342495 2.509827 11 C 2.872294 2.538552 1.554119 2.483404 3.875180 12 H 3.865079 3.289698 2.172815 3.432917 4.901971 13 H 3.279356 3.282380 2.172647 2.761292 4.134626 14 C 2.483407 1.554118 2.538555 2.872298 3.324005 15 H 3.432911 2.172803 3.289691 3.865074 4.245064 16 H 2.761316 2.172655 3.282395 3.279378 3.336648 17 C 2.846783 2.536287 1.551284 2.454138 3.854094 18 H 3.265362 3.296942 2.175591 2.736833 4.127496 19 C 4.471136 3.367958 3.367942 4.471131 5.451734 20 H 4.725596 3.544299 3.544277 4.725589 5.724133 21 H 5.469914 4.357071 4.357058 5.469910 6.416142 22 O 3.758331 2.499405 3.489984 4.146337 4.586164 23 O 4.146343 3.490001 2.499403 3.758331 5.184226 6 7 8 9 10 6 H 0.000000 7 C 3.854097 0.000000 8 H 4.127509 1.094209 0.000000 9 H 2.509828 3.490633 4.178981 0.000000 10 H 4.300476 2.181867 2.479628 4.778222 0.000000 11 C 3.324000 2.966433 3.973499 2.194893 3.499510 12 H 4.245067 3.357533 4.424366 2.512885 4.190968 13 H 3.336620 3.963955 4.912730 2.500713 4.173234 14 C 3.875183 2.526671 3.479489 3.499511 2.194894 15 H 4.901967 2.759515 3.741591 4.190961 2.512877 16 H 4.134649 3.476117 4.313110 4.173244 2.500723 17 C 3.299801 1.553714 2.208312 2.181864 3.490635 18 H 3.315483 2.208312 2.368100 2.479630 4.178977 19 C 5.451726 2.314318 3.094783 3.941916 3.941936 20 H 5.724120 2.934172 3.879561 4.099086 4.099118 21 H 6.416136 3.159147 3.708350 4.818712 4.818727 22 O 5.184221 1.428422 2.038797 4.338626 2.807820 23 O 4.586160 2.365940 3.094916 2.807816 4.338641 11 12 13 14 15 11 C 0.000000 12 H 1.094638 0.000000 13 H 1.094435 1.759242 0.000000 14 C 1.554765 2.204243 2.197693 0.000000 15 H 2.204246 2.354351 2.931714 1.094637 0.000000 16 H 2.197692 2.931697 2.336085 1.094435 1.759241 17 C 2.526676 2.759543 3.476113 2.966437 3.357521 18 H 3.479493 3.741621 4.313102 3.973499 4.424352 19 C 3.296311 2.878668 4.363981 3.296315 2.878658 20 H 2.983335 2.349577 3.953114 2.983345 2.349585 21 H 4.363144 3.840448 5.414075 4.363145 3.840433 22 O 3.503151 3.497110 4.578034 2.951675 2.615207 23 O 2.951697 2.615255 3.950952 3.503171 3.497116 16 17 18 19 20 16 H 0.000000 17 C 3.963966 0.000000 18 H 4.912740 1.094209 0.000000 19 C 4.363982 2.314315 3.094784 0.000000 20 H 3.953116 2.934167 3.879558 1.102657 0.000000 21 H 5.414072 3.159147 3.708356 1.096990 1.793734 22 O 3.950932 2.365940 3.094924 1.412129 2.073486 23 O 4.578055 1.428424 2.038794 1.412125 2.073485 21 22 23 21 H 0.000000 22 O 2.052575 0.000000 23 O 2.052570 2.289534 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 -2.017718 -0.669788 -0.672286 2 6 0 -0.797522 -1.295683 -0.028651 3 6 0 -0.797503 1.295686 -0.028613 4 6 0 -2.017711 0.669824 -0.672265 5 1 0 -2.822270 -1.276059 -1.080604 6 1 0 -2.822257 1.276117 -1.080562 7 6 0 0.429415 -0.776848 -0.823596 8 1 0 0.404030 -1.184028 -1.838906 9 1 0 -0.821760 2.389113 -0.051734 10 1 0 -0.821786 -2.389109 -0.051810 11 6 0 -0.705911 0.777360 1.433658 12 1 0 0.201549 1.177142 1.897255 13 1 0 -1.554433 1.168013 2.003911 14 6 0 -0.705915 -0.777405 1.433635 15 1 0 0.201553 -1.177209 1.897197 16 1 0 -1.554426 -1.168071 2.003895 17 6 0 0.429418 0.776866 -0.823578 18 1 0 0.404028 1.184071 -1.838877 19 6 0 2.292992 -0.000004 0.307625 20 1 0 2.174210 -0.000010 1.403865 21 1 0 3.361511 -0.000007 0.059321 22 8 0 1.687042 -1.144767 -0.254913 23 8 0 1.687055 1.144767 -0.254902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116204 1.1797057 1.0812218 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 676.7340094054 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:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000004 0.001513 0.000002 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) = -500.584876160 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 -0.000078162 -0.000005497 0.000005814 2 6 0.000163763 -0.000129463 -0.000055719 3 6 0.000166581 0.000129119 -0.000054432 4 6 -0.000079013 0.000004972 0.000006038 5 1 -0.000060945 -0.000054320 0.000022290 6 1 -0.000061001 0.000054288 0.000022108 7 6 -0.000172257 0.000356353 0.000057386 8 1 -0.000000143 0.000109055 -0.000043905 9 1 -0.000028001 -0.000069196 0.000038201 10 1 -0.000027858 0.000069237 0.000038417 11 6 -0.000080718 0.000174610 -0.000141699 12 1 -0.000134857 -0.000009824 0.000078741 13 1 0.000027938 -0.000071817 0.000015849 14 6 -0.000080410 -0.000174423 -0.000141730 15 1 -0.000135147 0.000009206 0.000079566 16 1 0.000028188 0.000072107 0.000015122 17 6 -0.000174184 -0.000355842 0.000056809 18 1 0.000000046 -0.000108991 -0.000044127 19 6 -0.000051369 0.000001066 0.000595904 20 1 0.000147079 0.000000053 0.000008237 21 1 0.000117697 0.000000226 -0.000265317 22 8 0.000255748 0.000255038 -0.000146605 23 8 0.000257025 -0.000255957 -0.000146948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595904 RMS 0.000143818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328535 RMS 0.000089276 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= -2.57D-05 DEPred=-3.11D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6294D-02 Trust test= 8.24D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01282 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04522 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05729 0.06549 0.06889 Eigenvalues --- 0.07447 0.07644 0.07762 0.07814 0.08128 Eigenvalues --- 0.08173 0.08872 0.09504 0.10262 0.10293 Eigenvalues --- 0.11818 0.11997 0.12223 0.14569 0.15987 Eigenvalues --- 0.16330 0.19028 0.21038 0.23988 0.24200 Eigenvalues --- 0.25495 0.25789 0.27744 0.27808 0.28330 Eigenvalues --- 0.30264 0.32555 0.32906 0.32942 0.32947 Eigenvalues --- 0.33054 0.33148 0.33158 0.33287 0.33479 Eigenvalues --- 0.33881 0.35270 0.36086 0.36218 0.36239 Eigenvalues --- 0.38306 0.39339 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82782132D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84454 0.16848 -0.01302 Iteration 1 RMS(Cart)= 0.00206468 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000205 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 2.86231 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 -0.00021 -0.00046 0.00020 -0.00027 2.93125 R5 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R6 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R7 2.86273 -0.00009 0.00012 -0.00054 -0.00041 2.86232 R8 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R9 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R10 2.93150 -0.00021 -0.00047 0.00021 -0.00026 2.93124 R11 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R12 2.06776 0.00008 -0.00029 0.00060 0.00030 2.06806 R13 2.93609 0.00033 -0.00044 0.00217 0.00173 2.93783 R14 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R15 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R16 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R17 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R18 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R19 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R20 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R21 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R22 2.08372 0.00002 -0.00037 0.00055 0.00017 2.08389 R23 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07300 R24 2.66854 0.00023 0.00008 0.00034 0.00043 2.66896 R25 2.66853 0.00023 0.00009 0.00035 0.00043 2.66896 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A3 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A4 1.85579 0.00003 -0.00006 0.00049 0.00043 1.85622 A5 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A6 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A7 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A8 1.90076 -0.00011 -0.00022 -0.00088 -0.00110 1.89966 A9 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A10 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A11 1.88542 0.00005 0.00026 0.00041 0.00067 1.88609 A12 1.85579 0.00003 -0.00006 0.00049 0.00043 1.85621 A13 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A14 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A15 1.90077 -0.00011 -0.00022 -0.00089 -0.00111 1.89966 A16 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A17 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A18 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A19 1.90995 0.00006 0.00012 0.00026 0.00038 1.91032 A20 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A21 1.98907 -0.00018 -0.00092 -0.00030 -0.00122 1.98785 A22 1.95210 0.00000 0.00013 0.00084 0.00096 1.95307 A23 1.86919 0.00005 0.00034 -0.00003 0.00031 1.86951 A24 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A25 1.90238 0.00002 -0.00016 0.00037 0.00021 1.90258 A26 1.90235 -0.00004 0.00019 -0.00050 -0.00032 1.90204 A27 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A28 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A29 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A30 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A31 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A32 1.90236 0.00002 -0.00017 0.00038 0.00022 1.90258 A33 1.90236 -0.00004 0.00019 -0.00052 -0.00032 1.90204 A34 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A35 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A36 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A38 1.90995 0.00006 0.00012 0.00026 0.00038 1.91032 A39 1.98908 -0.00018 -0.00092 -0.00030 -0.00122 1.98785 A40 1.95210 0.00000 0.00013 0.00083 0.00096 1.95307 A41 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83114 A42 1.86919 0.00005 0.00034 -0.00002 0.00032 1.86951 A43 1.90706 0.00022 0.00018 0.00149 0.00167 1.90873 A44 1.92817 -0.00003 0.00000 0.00036 0.00035 1.92852 A45 1.92817 -0.00003 0.00000 0.00035 0.00035 1.92852 A46 1.90477 -0.00016 -0.00034 -0.00084 -0.00119 1.90358 A47 1.90476 -0.00016 -0.00034 -0.00084 -0.00119 1.90358 A48 1.89059 0.00017 0.00051 -0.00056 -0.00006 1.89053 A49 1.90455 -0.00019 -0.00059 0.00033 -0.00025 1.90429 A50 1.90455 -0.00019 -0.00058 0.00033 -0.00025 1.90429 D1 -1.02908 0.00000 0.00005 0.00000 0.00004 -1.02903 D2 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D3 1.00893 -0.00009 -0.00011 -0.00057 -0.00069 1.00824 D4 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D5 0.02445 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D6 -2.11728 -0.00006 0.00012 -0.00108 -0.00096 -2.11824 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12582 0.00003 0.00025 -0.00053 -0.00029 -3.12611 D9 3.12583 -0.00003 -0.00025 0.00053 0.00028 3.12611 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17045 -0.00006 -0.00026 -0.00126 -0.00153 -1.17198 D12 0.97545 -0.00003 0.00003 -0.00028 -0.00025 0.97519 D13 3.02068 -0.00005 -0.00018 -0.00122 -0.00139 3.01928 D14 0.96397 0.00000 -0.00061 -0.00014 -0.00075 0.96322 D15 3.10987 0.00003 -0.00032 0.00084 0.00052 3.11039 D16 -1.12808 0.00001 -0.00052 -0.00010 -0.00062 -1.12870 D17 3.08501 -0.00008 -0.00043 -0.00155 -0.00199 3.08302 D18 -1.05228 -0.00005 -0.00014 -0.00057 -0.00071 -1.05299 D19 0.99296 -0.00006 -0.00035 -0.00151 -0.00185 0.99110 D20 -0.95698 0.00008 0.00010 0.00054 0.00064 -0.95634 D21 -3.08817 0.00005 0.00034 0.00053 0.00087 -3.08730 D22 1.16328 0.00006 0.00047 0.00050 0.00097 1.16425 D23 1.05165 0.00008 0.00006 0.00087 0.00093 1.05258 D24 -1.07954 0.00006 0.00030 0.00086 0.00115 -1.07838 D25 -3.11128 0.00006 0.00042 0.00083 0.00126 -3.11002 D26 -3.11933 0.00000 0.00013 -0.00028 -0.00015 -3.11948 D27 1.03267 -0.00002 0.00037 -0.00029 0.00008 1.03275 D28 -0.99908 -0.00001 0.00050 -0.00032 0.00018 -0.99890 D29 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13292 D30 -0.02444 0.00001 -0.00041 0.00107 0.00066 -0.02378 D31 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D32 2.11728 0.00006 -0.00012 0.00109 0.00096 2.11824 D33 1.02908 0.00000 -0.00005 0.00000 -0.00005 1.02903 D34 -2.12789 -0.00003 -0.00028 0.00051 0.00023 -2.12766 D35 3.08818 -0.00005 -0.00033 -0.00055 -0.00088 3.08730 D36 -1.16326 -0.00006 -0.00045 -0.00053 -0.00098 -1.16424 D37 0.95699 -0.00008 -0.00009 -0.00056 -0.00065 0.95634 D38 -1.03266 0.00002 -0.00036 0.00028 -0.00008 -1.03274 D39 0.99908 0.00001 -0.00048 0.00030 -0.00019 0.99890 D40 3.11934 0.00000 -0.00012 0.00027 0.00014 3.11948 D41 1.07955 -0.00006 -0.00028 -0.00088 -0.00116 1.07839 D42 3.11130 -0.00006 -0.00041 -0.00086 -0.00127 3.11003 D43 -1.05164 -0.00008 -0.00005 -0.00089 -0.00094 -1.05257 D44 -0.97546 0.00003 -0.00003 0.00029 0.00026 -0.97520 D45 1.17044 0.00006 0.00027 0.00127 0.00153 1.17197 D46 -3.02069 0.00005 0.00018 0.00122 0.00140 -3.01929 D47 -3.10988 -0.00003 0.00031 -0.00083 -0.00051 -3.11039 D48 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D49 1.12807 -0.00001 0.00052 0.00010 0.00063 1.12870 D50 1.05226 0.00005 0.00014 0.00059 0.00072 1.05298 D51 -3.08503 0.00008 0.00043 0.00156 0.00199 -3.08303 D52 -0.99297 0.00006 0.00035 0.00152 0.00186 -0.99111 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12070 -0.00006 -0.00030 -0.00064 -0.00094 -2.12164 D55 2.14202 -0.00017 -0.00091 -0.00079 -0.00170 2.14033 D56 2.12072 0.00006 0.00030 0.00063 0.00093 2.12165 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02045 -0.00011 -0.00061 -0.00015 -0.00076 -2.02121 D59 -2.14200 0.00017 0.00091 0.00078 0.00169 -2.14031 D60 2.02047 0.00011 0.00061 0.00014 0.00075 2.02123 D61 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D62 -1.89291 0.00010 0.00046 0.00200 0.00246 -1.89044 D63 2.27541 0.00010 0.00065 0.00188 0.00253 2.27794 D64 0.19834 0.00003 0.00022 0.00114 0.00135 0.19969 D65 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 D66 2.10563 0.00004 -0.00030 0.00042 0.00012 2.10575 D67 -2.09998 0.00004 -0.00036 0.00046 0.00011 -2.09987 D68 -2.10566 -0.00004 0.00028 -0.00038 -0.00010 -2.10576 D69 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 D70 2.07755 -0.00001 -0.00007 0.00007 0.00001 2.07756 D71 2.09995 -0.00003 0.00034 -0.00042 -0.00009 2.09986 D72 -2.07760 0.00001 0.00004 -0.00002 0.00002 -2.07757 D73 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 D74 1.89289 -0.00010 -0.00046 -0.00199 -0.00245 1.89043 D75 -0.19836 -0.00003 -0.00022 -0.00113 -0.00134 -0.19970 D76 -2.27543 -0.00010 -0.00065 -0.00187 -0.00252 -2.27795 D77 1.78294 -0.00003 -0.00015 -0.00155 -0.00170 1.78124 D78 -2.40311 0.00011 -0.00015 -0.00002 -0.00018 -2.40329 D79 -0.33121 -0.00008 -0.00047 -0.00184 -0.00231 -0.33352 D80 -1.78293 0.00003 0.00015 0.00154 0.00169 -1.78123 D81 2.40312 -0.00011 0.00015 0.00002 0.00017 2.40329 D82 0.33122 0.00008 0.00047 0.00184 0.00230 0.33353 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012602 0.001800 NO RMS Displacement 0.002065 0.001200 NO Predicted change in Energy=-3.881922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013813 0.669800 -0.665765 2 6 0 0.791896 1.295741 -0.025964 3 6 0 0.791970 -1.295686 -0.025868 4 6 0 2.013852 -0.669722 -0.665716 5 1 0 2.819495 1.275799 -1.071910 6 1 0 2.819569 -1.275705 -1.071814 7 6 0 -0.432965 0.777277 -0.824072 8 1 0 -0.405923 1.185471 -1.839104 9 1 0 0.816181 -2.389259 -0.048368 10 1 0 0.816040 2.389313 -0.048547 11 6 0 0.694456 -0.777226 1.435913 12 1 0 -0.215123 -1.176772 1.896095 13 1 0 1.540675 -1.168267 2.009484 14 6 0 0.694409 0.777384 1.435855 15 1 0 -0.215198 1.176909 1.896000 16 1 0 1.540600 1.168519 2.009404 17 6 0 -0.432917 -0.777355 -0.824017 18 1 0 -0.405846 -1.185619 -1.839020 19 6 0 -2.296144 -0.000058 0.306880 20 1 0 -2.176586 -0.000020 1.403127 21 1 0 -3.364415 -0.000097 0.057543 22 8 0 -1.690883 1.144871 -0.256630 23 8 0 -1.690818 -1.144985 -0.256559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514672 0.000000 3 C 2.401147 2.591427 0.000000 4 C 1.339522 2.401146 1.514673 0.000000 5 H 1.086881 2.281569 3.437673 2.144553 0.000000 6 H 2.144553 3.437673 2.281570 1.086881 2.551504 7 C 2.454249 1.551150 2.536685 2.847068 3.299764 8 H 2.738205 2.175869 3.298320 3.267093 3.316635 9 H 3.342655 3.685148 1.094072 2.184569 4.300413 10 H 2.184570 1.094072 3.685148 3.342656 2.510182 11 C 2.872567 2.538458 1.554064 2.483789 3.875548 12 H 3.865373 3.289637 2.173089 3.433410 4.902353 13 H 3.280138 3.282537 2.172430 2.762089 4.135677 14 C 2.483790 1.554063 2.538459 2.872568 3.324650 15 H 3.433409 2.173087 3.289634 3.865372 4.245896 16 H 2.762097 2.172432 3.282542 3.280146 3.337900 17 C 2.847067 2.536687 1.551147 2.454246 3.854228 18 H 3.267087 3.298318 2.175867 2.738199 4.129147 19 C 4.468835 3.365393 3.365386 4.468832 5.449646 20 H 4.721061 3.540223 3.540212 4.721058 5.719645 21 H 5.467840 4.354433 4.354428 5.467838 6.414383 22 O 3.757374 2.498031 3.489144 4.145499 4.585339 23 O 4.145502 3.489152 2.498033 3.757375 5.183427 6 7 8 9 10 6 H 0.000000 7 C 3.854230 0.000000 8 H 4.129155 1.094369 0.000000 9 H 2.510181 3.491279 4.180786 0.000000 10 H 4.300414 2.181769 2.479621 4.778572 0.000000 11 C 3.324648 2.965652 3.973506 2.194666 3.499339 12 H 4.245895 3.356348 4.423607 2.512897 4.190691 13 H 3.337890 3.963513 4.913344 2.500094 4.173363 14 C 3.875550 2.525519 3.478882 3.499340 2.194667 15 H 4.902352 2.757884 3.739980 4.190688 2.512895 16 H 4.135686 3.475142 4.312800 4.173367 2.500097 17 C 3.299761 1.554631 2.209935 2.181768 3.491279 18 H 3.316628 2.209935 2.371090 2.479623 4.180782 19 C 5.449642 2.314031 3.095749 3.939676 3.939685 20 H 5.719639 2.933398 3.879780 4.095358 4.095373 21 H 6.414380 3.158315 3.708842 4.816294 4.816299 22 O 5.183425 1.428102 2.038871 4.338066 2.806528 23 O 4.585337 2.366296 3.096195 2.806529 4.338072 11 12 13 14 15 11 C 0.000000 12 H 1.094869 0.000000 13 H 1.094524 1.759476 0.000000 14 C 1.554610 2.204040 2.197902 0.000000 15 H 2.204041 2.353681 2.931863 1.094869 0.000000 16 H 2.197902 2.931858 2.336785 1.094524 1.759477 17 C 2.525521 2.757894 3.475142 2.965653 3.356344 18 H 3.478884 3.739991 4.312798 3.973506 4.423603 19 C 3.289741 2.870698 4.357150 3.289743 2.870695 20 H 2.974560 2.339893 3.943412 2.974565 2.339899 21 H 4.356405 3.831824 5.406903 4.356405 3.831818 22 O 3.499857 3.493153 4.574806 2.947740 2.610074 23 O 2.947752 2.610097 3.946903 3.499868 3.493159 16 17 18 19 20 16 H 0.000000 17 C 3.963517 0.000000 18 H 4.913347 1.094369 0.000000 19 C 4.357151 2.314030 3.095750 0.000000 20 H 3.943415 2.933395 3.879779 1.102747 0.000000 21 H 5.406902 3.158315 3.708846 1.096982 1.794863 22 O 3.946891 2.366296 3.096201 1.412355 2.074000 23 O 4.574816 1.428102 2.038869 1.412353 2.074000 21 22 23 21 H 0.000000 22 O 2.051917 0.000000 23 O 2.051914 2.289855 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 -2.018640 -0.669752 -0.669546 2 6 0 -0.797442 -1.295713 -0.028392 3 6 0 -0.797434 1.295714 -0.028372 4 6 0 -2.018637 0.669770 -0.669535 5 1 0 -2.823897 -1.275738 -1.076552 6 1 0 -2.823891 1.275766 -1.076531 7 6 0 0.428306 -0.777311 -0.825178 8 1 0 0.402360 -1.185534 -1.840227 9 1 0 -0.821586 2.389287 -0.050931 10 1 0 -0.821596 -2.389285 -0.050971 11 6 0 -0.701533 0.777293 1.433530 12 1 0 0.207556 1.176824 1.894692 13 1 0 -1.548365 1.168377 2.006165 14 6 0 -0.701534 -0.777317 1.433517 15 1 0 0.207557 -1.176857 1.894666 16 1 0 -1.548363 -1.168408 2.006152 17 6 0 0.428307 0.777320 -0.825169 18 1 0 0.402357 1.185556 -1.840212 19 6 0 2.290274 -0.000002 0.307785 20 1 0 2.169519 -0.000005 1.403901 21 1 0 3.358816 -0.000004 0.059614 22 8 0 1.685592 -1.144928 -0.256352 23 8 0 1.685600 1.144928 -0.256348 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115046 1.1809876 1.0821766 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 676.8652455917 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:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_b3lyp_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000587 -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) = -500.584879987 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 -0.000069390 0.000046392 0.000038291 2 6 0.000070989 -0.000032867 -0.000026947 3 6 0.000072259 0.000032691 -0.000026470 4 6 -0.000069767 -0.000046525 0.000038476 5 1 -0.000000625 0.000008770 -0.000004516 6 1 -0.000000611 -0.000008732 -0.000004577 7 6 -0.000052551 0.000088017 -0.000019394 8 1 -0.000019511 -0.000013825 0.000027505 9 1 -0.000000329 0.000013235 0.000003705 10 1 -0.000000121 -0.000013174 0.000003819 11 6 0.000002665 0.000059438 0.000021962 12 1 0.000043211 -0.000008828 -0.000010018 13 1 -0.000010350 -0.000010722 0.000020327 14 6 0.000002769 -0.000059414 0.000022038 15 1 0.000043276 0.000008662 -0.000009894 16 1 -0.000010259 0.000010815 0.000020183 17 6 -0.000053762 -0.000087844 -0.000019860 18 1 -0.000019385 0.000013832 0.000027521 19 6 -0.000226718 0.000000712 0.000206988 20 1 0.000059387 -0.000000015 -0.000115752 21 1 0.000093603 0.000000055 -0.000026347 22 8 0.000072205 0.000088824 -0.000083452 23 8 0.000073014 -0.000089496 -0.000083589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226718 RMS 0.000057775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109417 RMS 0.000024740 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=-3.88D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2791D-02 Trust test= 9.86D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01259 0.01610 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05827 0.06550 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08773 0.08870 0.09285 0.10261 0.10340 Eigenvalues --- 0.11814 0.11993 0.12223 0.14561 0.15988 Eigenvalues --- 0.16321 0.19028 0.20660 0.23366 0.24197 Eigenvalues --- 0.25474 0.25788 0.27742 0.27809 0.28785 Eigenvalues --- 0.29796 0.32401 0.32906 0.32937 0.32942 Eigenvalues --- 0.33154 0.33158 0.33287 0.33355 0.33850 Eigenvalues --- 0.34713 0.35318 0.36082 0.36218 0.36706 Eigenvalues --- 0.37064 0.39335 0.51073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99804203D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01449 -0.01458 -0.00781 0.00791 Iteration 1 RMS(Cart)= 0.00021561 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -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 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R9 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R10 2.93124 0.00005 0.00000 0.00016 0.00016 2.93141 R11 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R12 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R13 2.93783 0.00007 -0.00001 0.00034 0.00033 2.93816 R14 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R15 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R16 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R17 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 R18 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R19 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R20 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R21 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R22 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R23 2.07300 -0.00008 -0.00003 -0.00022 -0.00026 2.07274 R24 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R25 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 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 2.16227 A4 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A5 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A6 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A7 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A8 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A9 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A10 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A11 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A12 1.85621 0.00000 0.00005 -0.00012 -0.00007 1.85614 A13 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A14 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A15 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 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 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A20 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A21 1.98785 0.00001 0.00001 0.00011 0.00012 1.98797 A22 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A23 1.86951 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A24 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A25 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A26 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A27 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A28 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A29 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A30 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A31 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A32 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A33 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A34 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A35 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A36 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A37 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A39 1.98785 0.00001 0.00001 0.00011 0.00011 1.98797 A40 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A41 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A42 1.86951 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A43 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 A44 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A45 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A46 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A47 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A48 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A49 1.90429 -0.00002 0.00001 -0.00014 -0.00012 1.90417 A50 1.90429 -0.00002 0.00001 -0.00013 -0.00012 1.90417 D1 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D2 -3.13291 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D3 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D4 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12734 D5 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D6 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D9 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17198 0.00001 -0.00009 0.00019 0.00011 -1.17187 D12 0.97519 0.00000 0.00000 0.00012 0.00012 0.97531 D13 3.01928 0.00002 0.00002 0.00015 0.00017 3.01945 D14 0.96322 0.00000 -0.00009 0.00013 0.00005 0.96326 D15 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D16 -1.12870 0.00001 0.00002 0.00009 0.00011 -1.12860 D17 3.08302 0.00001 -0.00011 0.00016 0.00006 3.08308 D18 -1.05299 0.00001 -0.00002 0.00009 0.00006 -1.05293 D19 0.99110 0.00002 0.00000 0.00012 0.00012 0.99122 D20 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D21 -3.08730 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D22 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D23 1.05258 0.00001 0.00003 -0.00003 0.00000 1.05258 D24 -1.07838 -0.00001 -0.00003 -0.00008 -0.00010 -1.07848 D25 -3.11002 0.00001 0.00002 0.00013 0.00015 -3.10987 D26 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D27 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D28 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D29 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D30 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D31 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D32 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D33 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D34 -2.12766 0.00002 0.00005 0.00028 0.00032 -2.12734 D35 3.08730 0.00001 0.00008 0.00005 0.00012 3.08743 D36 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D37 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D38 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D39 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D40 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D41 1.07839 0.00001 0.00003 0.00007 0.00010 1.07849 D42 3.11003 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D43 -1.05257 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D44 -0.97520 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D45 1.17197 -0.00001 0.00008 -0.00019 -0.00010 1.17187 D46 -3.01929 -0.00002 -0.00002 -0.00014 -0.00016 -3.01946 D47 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D48 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D49 1.12870 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D50 1.05298 -0.00001 0.00002 -0.00008 -0.00006 1.05292 D51 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D52 -0.99111 -0.00002 0.00000 -0.00011 -0.00011 -0.99122 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12164 0.00000 -0.00006 -0.00002 -0.00007 -2.12172 D55 2.14033 0.00001 0.00001 0.00009 0.00010 2.14042 D56 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02121 0.00001 0.00007 0.00010 0.00017 -2.02104 D59 -2.14031 -0.00001 -0.00001 -0.00009 -0.00011 -2.14042 D60 2.02123 -0.00001 -0.00007 -0.00011 -0.00018 2.02105 D61 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.89044 0.00001 -0.00003 0.00033 0.00030 -1.89015 D63 2.27794 0.00000 0.00001 0.00019 0.00020 2.27813 D64 0.19969 0.00000 -0.00003 0.00028 0.00025 0.19994 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.10575 0.00000 0.00006 -0.00006 0.00000 2.10574 D67 -2.09987 -0.00001 0.00004 -0.00020 -0.00016 -2.10004 D68 -2.10576 0.00000 -0.00006 0.00007 0.00001 -2.10575 D69 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D70 2.07756 -0.00001 -0.00002 -0.00013 -0.00015 2.07740 D71 2.09986 0.00001 -0.00004 0.00021 0.00017 2.10003 D72 -2.07757 0.00001 0.00002 0.00015 0.00016 -2.07741 D73 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D74 1.89043 -0.00001 0.00003 -0.00032 -0.00029 1.89014 D75 -0.19970 0.00000 0.00003 -0.00027 -0.00024 -0.19995 D76 -2.27795 0.00000 -0.00001 -0.00018 -0.00019 -2.27814 D77 1.78124 -0.00004 -0.00004 -0.00080 -0.00085 1.78039 D78 -2.40329 0.00002 0.00021 -0.00038 -0.00017 -2.40346 D79 -0.33352 0.00001 0.00006 -0.00048 -0.00042 -0.33394 D80 -1.78123 0.00004 0.00004 0.00080 0.00084 -1.78039 D81 2.40329 -0.00002 -0.00021 0.00038 0.00017 2.40346 D82 0.33353 -0.00001 -0.00006 0.00048 0.00042 0.33394 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001311 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-2.333305D-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) 1.5512 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5541 -DE/DX = 0.0 ! ! R10 R(3,17) 1.5511 -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(7,17) 1.5546 -DE/DX = 0.0001 ! ! R14 R(7,22) 1.4281 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0949 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0945 -DE/DX = 0.0 ! ! R17 R(11,14) 1.5546 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0949 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0945 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0944 -DE/DX = 0.0 ! ! R21 R(17,23) 1.4281 -DE/DX = 0.0 ! ! R22 R(19,20) 1.1027 -DE/DX = -0.0001 ! ! R23 R(19,21) 1.097 -DE/DX = -0.0001 ! ! R24 R(19,22) 1.4124 -DE/DX = 0.0001 ! ! R25 R(19,23) 1.4124 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6976 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8865 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.3533 -DE/DX = 0.0 ! ! A5 A(1,2,10) 112.7394 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.0651 -DE/DX = 0.0 ! ! A7 A(7,2,10) 109.9316 -DE/DX = 0.0 ! ! A8 A(7,2,14) 108.8423 -DE/DX = 0.0 ! ! A9 A(10,2,14) 110.7443 -DE/DX = 0.0 ! ! A10 A(4,3,9) 112.7393 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.0649 -DE/DX = 0.0 ! ! A12 A(4,3,17) 106.3532 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.7442 -DE/DX = 0.0 ! ! A14 A(9,3,17) 109.9317 -DE/DX = 0.0 ! ! A15 A(11,3,17) 108.8425 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4097 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8866 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6976 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4535 -DE/DX = 0.0 ! ! A20 A(2,7,17) 109.524 -DE/DX = 0.0 ! ! A21 A(2,7,22) 113.8955 -DE/DX = 0.0 ! ! A22 A(8,7,17) 111.9024 -DE/DX = 0.0 ! ! A23 A(8,7,22) 107.115 -DE/DX = 0.0 ! ! A24 A(17,7,22) 104.9166 -DE/DX = 0.0 ! ! A25 A(3,11,12) 109.01 -DE/DX = 0.0 ! ! A26 A(3,11,13) 108.9786 -DE/DX = 0.0 ! ! A27 A(3,11,14) 109.4864 -DE/DX = 0.0 ! ! A28 A(12,11,13) 106.9576 -DE/DX = 0.0 ! ! A29 A(12,11,14) 111.4024 -DE/DX = 0.0 ! ! A30 A(13,11,14) 110.9353 -DE/DX = 0.0 ! ! A31 A(2,14,11) 109.4863 -DE/DX = 0.0 ! ! A32 A(2,14,15) 109.0098 -DE/DX = 0.0 ! ! A33 A(2,14,16) 108.9788 -DE/DX = 0.0 ! ! A34 A(11,14,15) 111.4025 -DE/DX = 0.0 ! ! A35 A(11,14,16) 110.9353 -DE/DX = 0.0 ! ! A36 A(15,14,16) 106.9576 -DE/DX = 0.0 ! ! A37 A(3,17,7) 109.5241 -DE/DX = 0.0 ! ! A38 A(3,17,18) 109.4535 -DE/DX = 0.0 ! ! A39 A(3,17,23) 113.8957 -DE/DX = 0.0 ! ! A40 A(7,17,18) 111.9024 -DE/DX = 0.0 ! ! A41 A(7,17,23) 104.9166 -DE/DX = 0.0 ! ! A42 A(18,17,23) 107.1148 -DE/DX = 0.0 ! ! A43 A(20,19,21) 109.362 -DE/DX = 0.0001 ! ! A44 A(20,19,22) 110.4961 -DE/DX = 0.0 ! ! A45 A(20,19,23) 110.4962 -DE/DX = 0.0 ! ! A46 A(21,19,22) 109.0669 -DE/DX = 0.0 ! ! A47 A(21,19,23) 109.0669 -DE/DX = 0.0 ! ! A48 A(22,19,23) 108.3194 -DE/DX = 0.0 ! ! A49 A(7,22,19) 109.108 -DE/DX = 0.0 ! ! A50 A(17,23,19) 109.108 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.9592 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -179.5028 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 57.768 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.9063 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 1.3627 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -121.3665 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1129 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.113 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.1496 -DE/DX = 0.0 ! ! D12 D(1,2,7,17) 55.8744 -DE/DX = 0.0 ! ! D13 D(1,2,7,22) 172.9923 -DE/DX = 0.0 ! ! D14 D(10,2,7,8) 55.1882 -DE/DX = 0.0 ! ! D15 D(10,2,7,17) 178.2122 -DE/DX = 0.0 ! ! D16 D(10,2,7,22) -64.67 -DE/DX = 0.0 ! ! D17 D(14,2,7,8) 176.6442 -DE/DX = 0.0 ! ! D18 D(14,2,7,17) -60.3318 -DE/DX = 0.0 ! ! D19 D(14,2,7,22) 56.786 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -54.794 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -176.889 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 66.7064 -DE/DX = 0.0 ! ! D23 D(7,2,14,11) 60.3083 -DE/DX = 0.0 ! ! D24 D(7,2,14,15) -61.7867 -DE/DX = 0.0 ! ! D25 D(7,2,14,16) -178.1912 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) -178.733 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 59.172 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -57.2325 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 179.503 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -1.3625 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) -57.7681 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 121.3664 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 58.9593 -DE/DX = 0.0 ! ! D34 D(17,3,4,6) -121.9062 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) 176.8894 -DE/DX = 0.0 ! ! D36 D(4,3,11,13) -66.7061 -DE/DX = 0.0 ! ! D37 D(4,3,11,14) 54.7943 -DE/DX = 0.0 ! ! D38 D(9,3,11,12) -59.1719 -DE/DX = 0.0 ! ! D39 D(9,3,11,13) 57.2326 -DE/DX = 0.0 ! ! D40 D(9,3,11,14) 178.733 -DE/DX = 0.0 ! ! D41 D(17,3,11,12) 61.7871 -DE/DX = 0.0 ! ! D42 D(17,3,11,13) 178.1916 -DE/DX = 0.0 ! ! D43 D(17,3,11,14) -60.308 -DE/DX = 0.0 ! ! D44 D(4,3,17,7) -55.8748 -DE/DX = 0.0 ! ! D45 D(4,3,17,18) 67.1492 -DE/DX = 0.0 ! ! D46 D(4,3,17,23) -172.9927 -DE/DX = 0.0 ! ! D47 D(9,3,17,7) -178.2125 -DE/DX = 0.0 ! ! D48 D(9,3,17,18) -55.1885 -DE/DX = 0.0 ! ! D49 D(9,3,17,23) 64.6696 -DE/DX = 0.0 ! ! D50 D(11,3,17,7) 60.3313 -DE/DX = 0.0 ! ! D51 D(11,3,17,18) -176.6446 -DE/DX = 0.0 ! ! D52 D(11,3,17,23) -56.7866 -DE/DX = 0.0 ! ! D53 D(2,7,17,3) 0.0003 -DE/DX = 0.0 ! ! D54 D(2,7,17,18) -121.5611 -DE/DX = 0.0 ! ! D55 D(2,7,17,23) 122.6317 -DE/DX = 0.0 ! ! D56 D(8,7,17,3) 121.5616 -DE/DX = 0.0 ! ! D57 D(8,7,17,18) 0.0002 -DE/DX = 0.0 ! ! D58 D(8,7,17,23) -115.807 -DE/DX = 0.0 ! ! D59 D(22,7,17,3) -122.6309 -DE/DX = 0.0 ! ! D60 D(22,7,17,18) 115.8077 -DE/DX = 0.0 ! ! D61 D(22,7,17,23) 0.0005 -DE/DX = 0.0 ! ! D62 D(2,7,22,19) -108.3145 -DE/DX = 0.0 ! ! D63 D(8,7,22,19) 130.5162 -DE/DX = 0.0 ! ! D64 D(17,7,22,19) 11.4413 -DE/DX = 0.0 ! ! D65 D(3,11,14,2) -0.0002 -DE/DX = 0.0 ! ! D66 D(3,11,14,15) 120.6504 -DE/DX = 0.0 ! ! D67 D(3,11,14,16) -120.3139 -DE/DX = 0.0 ! ! D68 D(12,11,14,2) -120.6511 -DE/DX = 0.0 ! ! D69 D(12,11,14,15) -0.0004 -DE/DX = 0.0 ! ! D70 D(12,11,14,16) 119.0352 -DE/DX = 0.0 ! ! D71 D(13,11,14,2) 120.3133 -DE/DX = 0.0 ! ! D72 D(13,11,14,15) -119.0361 -DE/DX = 0.0 ! ! D73 D(13,11,14,16) -0.0004 -DE/DX = 0.0 ! ! D74 D(3,17,23,19) 108.3138 -DE/DX = 0.0 ! ! D75 D(7,17,23,19) -11.4421 -DE/DX = 0.0 ! ! D76 D(18,17,23,19) -130.5169 -DE/DX = 0.0 ! ! D77 D(20,19,22,7) 102.0575 -DE/DX = 0.0 ! ! D78 D(21,19,22,7) -137.6983 -DE/DX = 0.0 ! ! D79 D(23,19,22,7) -19.1093 -DE/DX = 0.0 ! ! D80 D(20,19,23,17) -102.0571 -DE/DX = 0.0 ! ! D81 D(21,19,23,17) 137.6986 -DE/DX = 0.0 ! ! D82 D(22,19,23,17) 19.1096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013813 0.669800 -0.665765 2 6 0 0.791896 1.295741 -0.025964 3 6 0 0.791970 -1.295686 -0.025868 4 6 0 2.013852 -0.669722 -0.665716 5 1 0 2.819495 1.275799 -1.071910 6 1 0 2.819569 -1.275705 -1.071814 7 6 0 -0.432965 0.777277 -0.824072 8 1 0 -0.405923 1.185471 -1.839104 9 1 0 0.816181 -2.389259 -0.048368 10 1 0 0.816040 2.389313 -0.048547 11 6 0 0.694456 -0.777226 1.435913 12 1 0 -0.215123 -1.176772 1.896095 13 1 0 1.540675 -1.168267 2.009484 14 6 0 0.694409 0.777384 1.435855 15 1 0 -0.215198 1.176909 1.896000 16 1 0 1.540600 1.168519 2.009404 17 6 0 -0.432917 -0.777355 -0.824017 18 1 0 -0.405846 -1.185619 -1.839020 19 6 0 -2.296144 -0.000058 0.306880 20 1 0 -2.176586 -0.000020 1.403127 21 1 0 -3.364415 -0.000097 0.057543 22 8 0 -1.690883 1.144871 -0.256630 23 8 0 -1.690818 -1.144985 -0.256559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514672 0.000000 3 C 2.401147 2.591427 0.000000 4 C 1.339522 2.401146 1.514673 0.000000 5 H 1.086881 2.281569 3.437673 2.144553 0.000000 6 H 2.144553 3.437673 2.281570 1.086881 2.551504 7 C 2.454249 1.551150 2.536685 2.847068 3.299764 8 H 2.738205 2.175869 3.298320 3.267093 3.316635 9 H 3.342655 3.685148 1.094072 2.184569 4.300413 10 H 2.184570 1.094072 3.685148 3.342656 2.510182 11 C 2.872567 2.538458 1.554064 2.483789 3.875548 12 H 3.865373 3.289637 2.173089 3.433410 4.902353 13 H 3.280138 3.282537 2.172430 2.762089 4.135677 14 C 2.483790 1.554063 2.538459 2.872568 3.324650 15 H 3.433409 2.173087 3.289634 3.865372 4.245896 16 H 2.762097 2.172432 3.282542 3.280146 3.337900 17 C 2.847067 2.536687 1.551147 2.454246 3.854228 18 H 3.267087 3.298318 2.175867 2.738199 4.129147 19 C 4.468835 3.365393 3.365386 4.468832 5.449646 20 H 4.721061 3.540223 3.540212 4.721058 5.719645 21 H 5.467840 4.354433 4.354428 5.467838 6.414383 22 O 3.757374 2.498031 3.489144 4.145499 4.585339 23 O 4.145502 3.489152 2.498033 3.757375 5.183427 6 7 8 9 10 6 H 0.000000 7 C 3.854230 0.000000 8 H 4.129155 1.094369 0.000000 9 H 2.510181 3.491279 4.180786 0.000000 10 H 4.300414 2.181769 2.479621 4.778572 0.000000 11 C 3.324648 2.965652 3.973506 2.194666 3.499339 12 H 4.245895 3.356348 4.423607 2.512897 4.190691 13 H 3.337890 3.963513 4.913344 2.500094 4.173363 14 C 3.875550 2.525519 3.478882 3.499340 2.194667 15 H 4.902352 2.757884 3.739980 4.190688 2.512895 16 H 4.135686 3.475142 4.312800 4.173367 2.500097 17 C 3.299761 1.554631 2.209935 2.181768 3.491279 18 H 3.316628 2.209935 2.371090 2.479623 4.180782 19 C 5.449642 2.314031 3.095749 3.939676 3.939685 20 H 5.719639 2.933398 3.879780 4.095358 4.095373 21 H 6.414380 3.158315 3.708842 4.816294 4.816299 22 O 5.183425 1.428102 2.038871 4.338066 2.806528 23 O 4.585337 2.366296 3.096195 2.806529 4.338072 11 12 13 14 15 11 C 0.000000 12 H 1.094869 0.000000 13 H 1.094524 1.759476 0.000000 14 C 1.554610 2.204040 2.197902 0.000000 15 H 2.204041 2.353681 2.931863 1.094869 0.000000 16 H 2.197902 2.931858 2.336785 1.094524 1.759477 17 C 2.525521 2.757894 3.475142 2.965653 3.356344 18 H 3.478884 3.739991 4.312798 3.973506 4.423603 19 C 3.289741 2.870698 4.357150 3.289743 2.870695 20 H 2.974560 2.339893 3.943412 2.974565 2.339899 21 H 4.356405 3.831824 5.406903 4.356405 3.831818 22 O 3.499857 3.493153 4.574806 2.947740 2.610074 23 O 2.947752 2.610097 3.946903 3.499868 3.493159 16 17 18 19 20 16 H 0.000000 17 C 3.963517 0.000000 18 H 4.913347 1.094369 0.000000 19 C 4.357151 2.314030 3.095750 0.000000 20 H 3.943415 2.933395 3.879779 1.102747 0.000000 21 H 5.406902 3.158315 3.708846 1.096982 1.794863 22 O 3.946891 2.366296 3.096201 1.412355 2.074000 23 O 4.574816 1.428102 2.038869 1.412353 2.074000 21 22 23 21 H 0.000000 22 O 2.051917 0.000000 23 O 2.051914 2.289855 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 -2.018640 -0.669752 -0.669546 2 6 0 -0.797442 -1.295713 -0.028392 3 6 0 -0.797434 1.295714 -0.028372 4 6 0 -2.018637 0.669770 -0.669535 5 1 0 -2.823897 -1.275738 -1.076552 6 1 0 -2.823891 1.275766 -1.076531 7 6 0 0.428306 -0.777311 -0.825178 8 1 0 0.402360 -1.185534 -1.840227 9 1 0 -0.821586 2.389287 -0.050931 10 1 0 -0.821596 -2.389285 -0.050971 11 6 0 -0.701533 0.777293 1.433530 12 1 0 0.207556 1.176824 1.894692 13 1 0 -1.548365 1.168377 2.006165 14 6 0 -0.701534 -0.777317 1.433517 15 1 0 0.207557 -1.176857 1.894666 16 1 0 -1.548363 -1.168408 2.006152 17 6 0 0.428307 0.777320 -0.825169 18 1 0 0.402357 1.185556 -1.840212 19 6 0 2.290274 -0.000002 0.307785 20 1 0 2.169519 -0.000005 1.403901 21 1 0 3.358816 -0.000004 0.059614 22 8 0 1.685592 -1.144928 -0.256352 23 8 0 1.685600 1.144928 -0.256348 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115046 1.1809876 1.0821766 ********************************************************************** 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 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -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 -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11225 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74329 1.76614 1.77146 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 -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24409 2.26305 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82173 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26806 4.27413 4.41456 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 3 2PX -0.00003 0.00002 -0.00002 -0.00007 -0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00100 -0.00048 0.00015 0.00059 -0.00006 7 3PX 0.00058 -0.00027 0.00033 0.00023 0.00018 8 3PY 0.00029 0.00005 0.00029 -0.00011 -0.00053 9 3PZ 0.00019 -0.00005 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00005 0.00006 -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 0.00000 0.00001 0.00005 0.00134 0.00129 17 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 18 2PX -0.00003 0.00005 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 -0.00048 0.00013 -0.00126 0.00328 0.00682 22 3PX 0.00014 -0.00026 -0.00031 0.00184 0.00257 23 3PY -0.00019 0.00003 -0.00080 0.00067 0.00225 24 3PZ -0.00003 -0.00025 -0.00064 -0.00045 -0.00021 25 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 26 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 28 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 29 4XZ -0.00002 0.00000 -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 0.00002 0.00004 0.00020 -0.00023 0.00056 33 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00023 34 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S 0.00048 0.00011 -0.00126 0.00329 -0.00682 37 3PX -0.00015 -0.00025 -0.00031 0.00184 -0.00257 38 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 39 3PZ 0.00002 -0.00026 -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 0.00023 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 0.00003 0.00002 -0.00003 -0.00009 0.00008 47 2S 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2PX 0.72682 89 2PY 0.68418 90 2PZ 0.68604 91 3S 0.59557 92 3PX 0.33935 93 3PY 0.27163 94 3PZ 0.27918 95 4XX 0.00595 96 4YY -0.00232 97 4ZZ -0.00199 98 4XY 0.00707 99 4XZ 0.00963 100 4YZ 0.00715 101 12 H 1S 0.53027 102 2S 0.31902 103 13 H 1S 0.53167 104 2S 0.32674 105 14 C 1S 1.99223 106 2S 0.68035 107 2PX 0.72682 108 2PY 0.68418 109 2PZ 0.68604 110 3S 0.59557 111 3PX 0.33935 112 3PY 0.27163 113 3PZ 0.27918 114 4XX 0.00595 115 4YY -0.00232 116 4ZZ -0.00199 117 4XY 0.00707 118 4XZ 0.00963 119 4YZ 0.00715 120 15 H 1S 0.53027 121 2S 0.31902 122 16 H 1S 0.53167 123 2S 0.32674 124 17 C 1S 1.99264 125 2S 0.69815 126 2PX 0.60438 127 2PY 0.70706 128 2PZ 0.71233 129 3S 0.48228 130 3PX 0.13474 131 3PY 0.23681 132 3PZ 0.25907 133 4XX 0.00560 134 4YY -0.00070 135 4ZZ 0.00763 136 4XY 0.01050 137 4XZ 0.01486 138 4YZ 0.00797 139 18 H 1S 0.53953 140 2S 0.31925 141 19 C 1S 1.99196 142 2S 0.70804 143 2PX 0.72341 144 2PY 0.54088 145 2PZ 0.72452 146 3S 0.44539 147 3PX 0.23826 148 3PY 0.10383 149 3PZ 0.23918 150 4XX 0.01351 151 4YY 0.00486 152 4ZZ 0.01365 153 4XY 0.01898 154 4XZ 0.00674 155 4YZ 0.02047 156 20 H 1S 0.54351 157 2S 0.33701 158 21 H 1S 0.54159 159 2S 0.31469 160 22 O 1S 1.99233 161 2S 0.89296 162 2PX 0.89247 163 2PY 0.95956 164 2PZ 1.06568 165 3S 1.01998 166 3PX 0.48929 167 3PY 0.56353 168 3PZ 0.62281 169 4XX 0.00515 170 4YY -0.00267 171 4ZZ -0.00986 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89296 177 2PX 0.89247 178 2PY 0.95956 179 2PZ 1.06568 180 3S 1.01998 181 3PX 0.48929 182 3PY 0.56353 183 3PZ 0.62281 184 4XX 0.00515 185 4YY -0.00267 186 4ZZ -0.00986 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978397 0.345816 -0.051474 0.654521 0.366283 -0.047069 2 C 0.345816 5.070549 0.009580 -0.051474 -0.041981 0.005506 3 C -0.051474 0.009580 5.070550 0.345815 0.005506 -0.041981 4 C 0.654521 -0.051474 0.345815 4.978399 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592959 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592959 7 C -0.033692 0.347114 -0.048202 -0.017402 0.002220 0.000008 8 H 0.002431 -0.063393 0.003266 0.001584 0.000333 0.000010 9 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 10 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 11 C -0.033367 -0.039855 0.345633 -0.025714 -0.000176 0.003483 12 H 0.000880 0.001503 -0.033509 0.005132 0.000019 -0.000181 13 H 0.002125 0.001613 -0.030500 -0.004798 -0.000003 0.000493 14 C -0.025714 0.345633 -0.039855 -0.033367 0.003483 -0.000176 15 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 16 H -0.004798 -0.030500 0.001613 0.002125 0.000493 -0.000003 17 C -0.017402 -0.048203 0.347114 -0.033692 0.000008 0.002220 18 H 0.001584 0.003266 -0.063393 0.002431 0.000010 0.000333 19 C -0.000127 0.001076 0.001075 -0.000127 0.000001 0.000001 20 H -0.000110 0.002675 0.002675 -0.000110 0.000000 0.000000 21 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 22 O 0.002474 -0.045175 -0.001098 0.000846 -0.000051 0.000003 23 O 0.000846 -0.001098 -0.045175 0.002474 0.000003 -0.000051 7 8 9 10 11 12 1 C -0.033692 0.002431 0.006776 -0.035311 -0.033367 0.000880 2 C 0.347114 -0.063393 -0.000011 0.370090 -0.039855 0.001503 3 C -0.048202 0.003266 0.370090 -0.000011 0.345633 -0.033509 4 C -0.017402 0.001584 -0.035311 0.006776 -0.025714 0.005132 5 H 0.002220 0.000333 -0.000131 -0.005881 -0.000176 0.000019 6 H 0.000008 0.000010 -0.005881 -0.000131 0.003483 -0.000181 7 C 4.895966 0.375349 0.005517 -0.036973 -0.024580 0.002526 8 H 0.375349 0.615006 -0.000168 -0.004994 0.000110 -0.000040 9 H 0.005517 -0.000168 0.610101 0.000000 -0.040577 -0.001201 10 H -0.036973 -0.004994 0.000000 0.610101 0.005162 -0.000134 11 C -0.024580 0.000110 -0.040577 0.005162 5.086300 0.362107 12 H 0.002526 -0.000040 -0.001201 -0.000134 0.362107 0.587264 13 H 0.000201 0.000008 -0.002393 -0.000145 0.368588 -0.035696 14 C -0.025785 0.006121 0.005162 -0.040577 0.357692 -0.032809 15 H -0.009894 0.000255 -0.000134 -0.001201 -0.032809 -0.009996 16 H 0.004510 -0.000159 -0.000145 -0.002393 -0.030335 0.004162 17 C 0.330848 -0.036496 -0.036973 0.005517 -0.025785 -0.009894 18 H -0.036496 -0.006017 -0.004994 -0.000168 0.006121 0.000255 19 C -0.057772 0.005694 -0.000360 -0.000360 0.000601 -0.000480 20 H 0.002012 -0.000608 0.000073 0.000073 -0.001134 0.000190 21 H 0.002830 0.000248 -0.000002 -0.000002 0.000148 0.000119 22 O 0.227050 -0.042461 -0.000074 0.000839 0.000883 -0.000389 23 O -0.032039 0.002697 0.000839 -0.000074 -0.001633 0.009462 13 14 15 16 17 18 1 C 0.002125 -0.025714 0.005133 -0.004798 -0.017402 0.001584 2 C 0.001613 0.345633 -0.033510 -0.030500 -0.048203 0.003266 3 C -0.030500 -0.039855 0.001503 0.001613 0.347114 -0.063393 4 C -0.004798 -0.033367 0.000880 0.002125 -0.033692 0.002431 5 H -0.000003 0.003483 -0.000181 0.000493 0.000008 0.000010 6 H 0.000493 -0.000176 0.000019 -0.000003 0.002220 0.000333 7 C 0.000201 -0.025785 -0.009894 0.004510 0.330848 -0.036496 8 H 0.000008 0.006121 0.000255 -0.000159 -0.036496 -0.006017 9 H -0.002393 0.005162 -0.000134 -0.000145 -0.036973 -0.004994 10 H -0.000145 -0.040577 -0.001201 -0.002393 0.005517 -0.000168 11 C 0.368588 0.357692 -0.032809 -0.030335 -0.025785 0.006121 12 H -0.035696 -0.032809 -0.009996 0.004162 -0.009894 0.000255 13 H 0.591210 -0.030335 0.004162 -0.010652 0.004510 -0.000159 14 C -0.030335 5.086300 0.362107 0.368588 -0.024580 0.000110 15 H 0.004162 0.362107 0.587264 -0.035696 0.002526 -0.000040 16 H -0.010652 0.368588 -0.035696 0.591210 0.000201 0.000008 17 C 0.004510 -0.024580 0.002526 0.000201 4.895964 0.375350 18 H -0.000159 0.000110 -0.000040 0.000008 0.375350 0.615006 19 C 0.000015 0.000601 -0.000480 0.000015 -0.057772 0.005694 20 H 0.000022 -0.001134 0.000190 0.000022 0.002011 -0.000608 21 H -0.000002 0.000148 0.000119 -0.000002 0.002831 0.000248 22 O -0.000019 -0.001633 0.009462 0.000158 -0.032039 0.002697 23 O 0.000158 0.000883 -0.000389 -0.000019 0.227050 -0.042461 19 20 21 22 23 1 C -0.000127 -0.000110 0.000015 0.002474 0.000846 2 C 0.001076 0.002675 -0.000426 -0.045175 -0.001098 3 C 0.001075 0.002675 -0.000426 -0.001098 -0.045175 4 C -0.000127 -0.000110 0.000015 0.000846 0.002474 5 H 0.000001 0.000000 0.000000 -0.000051 0.000003 6 H 0.000001 0.000000 0.000000 0.000003 -0.000051 7 C -0.057772 0.002012 0.002830 0.227050 -0.032039 8 H 0.005694 -0.000608 0.000248 -0.042461 0.002697 9 H -0.000360 0.000073 -0.000002 -0.000074 0.000839 10 H -0.000360 0.000073 -0.000002 0.000839 -0.000074 11 C 0.000601 -0.001134 0.000148 0.000883 -0.001633 12 H -0.000480 0.000190 0.000119 -0.000389 0.009462 13 H 0.000015 0.000022 -0.000002 -0.000019 0.000158 14 C 0.000601 -0.001134 0.000148 -0.001633 0.000883 15 H -0.000480 0.000190 0.000119 0.009462 -0.000389 16 H 0.000015 0.000022 -0.000002 0.000158 -0.000019 17 C -0.057772 0.002011 0.002831 -0.032039 0.227050 18 H 0.005694 -0.000608 0.000248 0.002697 -0.042461 19 C 4.641966 0.352787 0.373223 0.264208 0.264209 20 H 0.352787 0.701787 -0.073480 -0.053407 -0.053407 21 H 0.373223 -0.073480 0.617879 -0.033598 -0.033599 22 O 0.264208 -0.053407 -0.033598 8.257473 -0.048510 23 O 0.264209 -0.053407 -0.033599 -0.048510 8.257472 Mulliken charges: 1 1 C -0.118214 2 C -0.148796 3 C -0.148796 4 C -0.118215 5 H 0.130735 6 H 0.130735 7 C 0.126686 8 H 0.141226 9 H 0.129801 10 H 0.129801 11 C -0.280860 12 H 0.150711 13 H 0.141596 14 C -0.280860 15 H 0.150711 16 H 0.141596 17 C 0.126686 18 H 0.141227 19 C 0.206311 20 H 0.119480 21 H 0.143713 22 O -0.507638 23 O -0.507637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 2 C -0.018995 3 C -0.018995 4 C 0.012520 7 C 0.267912 11 C 0.011447 14 C 0.011448 17 C 0.267913 19 C 0.469504 22 O -0.507638 23 O -0.507637 Electronic spatial extent (au): = 1323.8342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0000 Z= 0.1071 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4600 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= 2.2501 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4210 YY= -1.7993 ZZ= 1.3784 XY= 0.0000 XZ= 2.2501 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0224 YYY= 0.0001 ZZZ= -2.8515 XYY= -8.7965 XXY= 0.0000 XXZ= 1.5955 XZZ= 5.9705 YZZ= 0.0000 YYZ= -2.2180 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6924 YYYY= -446.1377 ZZZZ= -383.2144 XXXY= -0.0003 XXXZ= 18.3480 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -7.7476 ZZZY= 0.0001 XXYY= -234.1621 XXZZ= -209.6009 YYZZ= -135.8001 XXYZ= 0.0000 YYXZ= 4.0967 ZZXY= 0.0001 N-N= 6.768652455917D+02 E-N=-2.518922696079D+03 KE= 4.960157407288D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276276 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184479 15.888910 10 O -10.182572 15.882785 11 O -10.182389 15.889138 12 O -1.082178 2.272902 13 O -0.991856 2.736009 14 O -0.862674 1.369832 15 O -0.752367 1.586271 16 O -0.749562 1.504885 17 O -0.741182 1.507975 18 O -0.641570 1.710402 19 O -0.618470 1.581050 20 O -0.592237 1.505141 21 O -0.587799 1.480919 22 O -0.527941 1.019405 23 O -0.509548 1.090732 24 O -0.497701 1.537374 25 O -0.485262 1.473043 26 O -0.448349 1.147964 27 O -0.437961 1.530538 28 O -0.433312 1.390892 29 O -0.405296 1.380794 30 O -0.405045 1.341065 31 O -0.394954 1.177197 32 O -0.386050 1.201115 33 O -0.376009 1.489380 34 O -0.351925 1.596001 35 O -0.335972 2.232208 36 O -0.323676 1.652805 37 O -0.307108 1.458565 38 O -0.299961 1.564035 39 O -0.262197 2.081994 40 O -0.261262 1.597149 41 O -0.237736 1.751453 42 V 0.012001 1.420131 43 V 0.081308 0.928641 44 V 0.101525 1.057259 45 V 0.109084 0.991357 46 V 0.130886 1.874978 47 V 0.135915 1.155925 48 V 0.140622 1.546412 49 V 0.144994 1.066035 50 V 0.154700 1.194925 51 V 0.171913 1.351371 52 V 0.173280 1.563211 53 V 0.176101 1.276557 54 V 0.202036 1.723164 55 V 0.205303 1.205816 56 V 0.210666 1.601291 57 V 0.220244 1.666723 58 V 0.223654 1.690866 59 V 0.227626 1.186317 60 V 0.239905 1.564319 61 V 0.246748 1.897520 62 V 0.255220 1.660901 63 V 0.280589 1.671460 64 V 0.317092 2.495842 65 V 0.345307 1.893871 66 V 0.398420 2.188096 67 V 0.422388 2.114994 68 V 0.487674 1.683394 69 V 0.500291 1.875025 70 V 0.516243 1.797101 71 V 0.538630 1.935809 72 V 0.552040 2.649882 73 V 0.555047 2.022783 74 V 0.564201 2.301561 75 V 0.595793 2.315347 76 V 0.595977 2.435886 77 V 0.611269 2.342548 78 V 0.622505 2.207546 79 V 0.635243 2.521464 80 V 0.640667 2.283236 81 V 0.667163 2.358628 82 V 0.675206 2.460645 83 V 0.678649 2.701699 84 V 0.710877 2.371468 85 V 0.711421 2.257608 86 V 0.768239 2.206903 87 V 0.784685 2.153907 88 V 0.807885 2.693043 89 V 0.810953 2.249203 90 V 0.825024 2.395177 91 V 0.831578 2.609366 92 V 0.845348 2.784439 93 V 0.848273 2.792969 94 V 0.852547 2.492515 95 V 0.864612 2.688595 96 V 0.867536 2.607173 97 V 0.880278 2.586387 98 V 0.899001 2.533279 99 V 0.916036 2.689567 100 V 0.920731 2.403180 101 V 0.933715 2.518299 102 V 0.940895 2.862097 103 V 0.948589 2.797676 104 V 0.963654 2.540140 105 V 1.026829 2.599941 106 V 1.032052 2.802261 107 V 1.087934 2.312709 108 V 1.106547 2.872572 109 V 1.112247 3.112517 110 V 1.160052 2.386120 111 V 1.174787 2.557244 112 V 1.198245 2.562491 113 V 1.213517 2.288451 114 V 1.256050 2.482536 115 V 1.304686 2.609033 116 V 1.330204 2.550723 117 V 1.373064 2.938897 118 V 1.392206 2.868363 119 V 1.485226 2.626407 120 V 1.488909 2.678652 121 V 1.532441 2.725629 122 V 1.583316 2.743484 123 V 1.608999 2.758677 124 V 1.626630 2.900365 125 V 1.638739 2.834855 126 V 1.671434 2.897503 127 V 1.699201 2.985527 128 V 1.712284 3.009301 129 V 1.743291 2.988679 130 V 1.766138 3.038776 131 V 1.771457 3.106134 132 V 1.781174 3.047472 133 V 1.835459 3.347866 134 V 1.837234 3.057168 135 V 1.871272 3.326219 136 V 1.905989 3.274547 137 V 1.925465 3.387331 138 V 1.932741 3.290478 139 V 1.997072 3.524911 140 V 2.011354 3.877236 141 V 2.014800 3.693320 142 V 2.021787 3.390627 143 V 2.051472 3.637602 144 V 2.056800 3.502517 145 V 2.072634 3.515842 146 V 2.096439 3.527794 147 V 2.124977 3.542171 148 V 2.129598 3.629539 149 V 2.187382 3.452637 150 V 2.210559 3.741689 151 V 2.216157 3.874042 152 V 2.244088 3.805864 153 V 2.263054 3.675019 154 V 2.310614 3.759568 155 V 2.366546 3.767893 156 V 2.373211 3.814508 157 V 2.391234 3.785372 158 V 2.412328 3.733792 159 V 2.441139 4.009340 160 V 2.463025 3.895658 161 V 2.468387 3.929040 162 V 2.488337 3.944723 163 V 2.544568 3.988167 164 V 2.572862 4.036120 165 V 2.623856 4.313199 166 V 2.669987 4.162911 167 V 2.676455 4.200244 168 V 2.695471 4.183639 169 V 2.706656 4.236200 170 V 2.726971 4.238459 171 V 2.777136 4.474584 172 V 2.821731 4.340462 173 V 2.825681 4.374270 174 V 2.868957 4.647970 175 V 2.898676 4.626143 176 V 2.926779 4.663700 177 V 2.990719 4.591556 178 V 3.155945 5.126530 179 V 4.018657 10.853928 180 V 4.174555 10.154308 181 V 4.213964 10.609860 182 V 4.268065 10.215062 183 V 4.274134 10.388644 184 V 4.414562 10.638130 185 V 4.428032 10.558983 186 V 4.560065 10.554833 187 V 4.564671 10.637058 188 V 4.712799 11.132488 189 V 5.031561 12.107940 Total kinetic energy from orbitals= 4.960157407288D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RB3LYP|6-31G(d)|C9H12O2|FD915|09-M ar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,2.0138133326,0.6 697997774,-0.6657651901|C,0.7918960713,1.2957405783,-0.0259635894|C,0. 7919699445,-1.2956864651,-0.0258678787|C,2.0138522957,-0.6697221838,-0 .6657156202|H,2.8194948275,1.2757988808,-1.0719097346|H,2.8195687402,- 1.2757053561,-1.0718144856|C,-0.432964949,0.7772767557,-0.8240721548|H ,-0.4059232455,1.1854710982,-1.8391035276|H,0.8161806142,-2.3892592827 ,-0.0483683744|H,0.8160403128,2.3893130261,-0.0485472938|C,0.694456201 9,-0.7772260061,1.4359130955|H,-0.2151232189,-1.1767718566,1.89609478| H,1.5406751961,-1.1682667727,2.0094840384|C,0.6944086579,0.7773838807, 1.4358554737|H,-0.2151984356,1.1769091884,1.8960003147|H,1.5405996751, 1.1685185283,2.0094036041|C,-0.4329169033,-0.7773545015,-0.8240173771| H,-0.4058460642,-1.185618641,-1.8390198291|C,-2.2961443192,-0.00005823 75,0.3068804526|H,-2.1765858538,-0.000019538,1.4031273406|H,-3.3644145 367,-0.0000968023,0.0575429571|O,-1.6908831144,1.1448705892,-0.2566299 404|O,-1.6908182292,-1.1449846597,-0.2565590609||Version=EM64W-G09RevD .01|State=1-A|HF=-500.58488|RMSD=8.128e-009|RMSF=5.777e-005|Dipole=0.5 490832,0.0000154,0.0427243|Quadrupole=0.316627,-1.337768,1.0211409,-0. 0000124,-1.673645,0.0000133|PG=C01 [X(C9H12O2)]||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 8 minutes 33.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 16:29:45 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:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_b3lyp_minimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0138133326,0.6697997774,-0.6657651901 C,0,0.7918960713,1.2957405783,-0.0259635894 C,0,0.7919699445,-1.2956864651,-0.0258678787 C,0,2.0138522957,-0.6697221838,-0.6657156202 H,0,2.8194948275,1.2757988808,-1.0719097346 H,0,2.8195687402,-1.2757053561,-1.0718144856 C,0,-0.432964949,0.7772767557,-0.8240721548 H,0,-0.4059232455,1.1854710982,-1.8391035276 H,0,0.8161806142,-2.3892592827,-0.0483683744 H,0,0.8160403128,2.3893130261,-0.0485472938 C,0,0.6944562019,-0.7772260061,1.4359130955 H,0,-0.2151232189,-1.1767718566,1.89609478 H,0,1.5406751961,-1.1682667727,2.0094840384 C,0,0.6944086579,0.7773838807,1.4358554737 H,0,-0.2151984356,1.1769091884,1.8960003147 H,0,1.5405996751,1.1685185283,2.0094036041 C,0,-0.4329169033,-0.7773545015,-0.8240173771 H,0,-0.4058460642,-1.185618641,-1.8390198291 C,0,-2.2961443192,-0.0000582375,0.3068804526 H,0,-2.1765858538,-0.000019538,1.4031273406 H,0,-3.3644145367,-0.0000968023,0.0575429571 O,0,-1.6908831144,1.1448705892,-0.2566299404 O,0,-1.6908182292,-1.1449846597,-0.2565590609 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) 1.5512 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0941 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5541 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.5511 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(7,17) 1.5546 calculate D2E/DX2 analytically ! ! R14 R(7,22) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.5546 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0945 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(17,23) 1.4281 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.1027 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.097 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4124 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6976 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8865 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.3533 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 112.7394 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 108.0651 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 109.9316 calculate D2E/DX2 analytically ! ! A8 A(7,2,14) 108.8423 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 110.7443 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 112.7393 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 108.0649 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 106.3532 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.7442 calculate D2E/DX2 analytically ! ! A14 A(9,3,17) 109.9317 calculate D2E/DX2 analytically ! ! A15 A(11,3,17) 108.8425 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4097 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8866 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6976 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4535 calculate D2E/DX2 analytically ! ! A20 A(2,7,17) 109.524 calculate D2E/DX2 analytically ! ! A21 A(2,7,22) 113.8955 calculate D2E/DX2 analytically ! ! A22 A(8,7,17) 111.9024 calculate D2E/DX2 analytically ! ! A23 A(8,7,22) 107.115 calculate D2E/DX2 analytically ! ! A24 A(17,7,22) 104.9166 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 109.01 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 108.9786 calculate D2E/DX2 analytically ! ! A27 A(3,11,14) 109.4864 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 106.9576 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 111.4024 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 110.9353 calculate D2E/DX2 analytically ! ! A31 A(2,14,11) 109.4863 calculate D2E/DX2 analytically ! ! A32 A(2,14,15) 109.0098 calculate D2E/DX2 analytically ! ! A33 A(2,14,16) 108.9788 calculate D2E/DX2 analytically ! ! A34 A(11,14,15) 111.4025 calculate D2E/DX2 analytically ! ! A35 A(11,14,16) 110.9353 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 106.9576 calculate D2E/DX2 analytically ! ! A37 A(3,17,7) 109.5241 calculate D2E/DX2 analytically ! ! A38 A(3,17,18) 109.4535 calculate D2E/DX2 analytically ! ! A39 A(3,17,23) 113.8957 calculate D2E/DX2 analytically ! ! A40 A(7,17,18) 111.9024 calculate D2E/DX2 analytically ! ! A41 A(7,17,23) 104.9166 calculate D2E/DX2 analytically ! ! A42 A(18,17,23) 107.1148 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 109.362 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 110.4961 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 110.4962 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 109.0669 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 109.0669 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 108.3194 calculate D2E/DX2 analytically ! ! A49 A(7,22,19) 109.108 calculate D2E/DX2 analytically ! ! A50 A(17,23,19) 109.108 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.9592 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -179.5028 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 57.768 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.9063 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) 1.3627 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -121.3665 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.1129 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.113 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -67.1496 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,17) 55.8744 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,22) 172.9923 calculate D2E/DX2 analytically ! ! D14 D(10,2,7,8) 55.1882 calculate D2E/DX2 analytically ! ! D15 D(10,2,7,17) 178.2122 calculate D2E/DX2 analytically ! ! D16 D(10,2,7,22) -64.67 calculate D2E/DX2 analytically ! ! D17 D(14,2,7,8) 176.6442 calculate D2E/DX2 analytically ! ! D18 D(14,2,7,17) -60.3318 calculate D2E/DX2 analytically ! ! D19 D(14,2,7,22) 56.786 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -54.794 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -176.889 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 66.7064 calculate D2E/DX2 analytically ! ! D23 D(7,2,14,11) 60.3083 calculate D2E/DX2 analytically ! ! D24 D(7,2,14,15) -61.7867 calculate D2E/DX2 analytically ! ! D25 D(7,2,14,16) -178.1912 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) -178.733 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 59.172 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -57.2325 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 179.503 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -1.3625 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) -57.7681 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 121.3664 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,1) 58.9593 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,6) -121.9062 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,12) 176.8894 calculate D2E/DX2 analytically ! ! D36 D(4,3,11,13) -66.7061 calculate D2E/DX2 analytically ! ! D37 D(4,3,11,14) 54.7943 calculate D2E/DX2 analytically ! ! D38 D(9,3,11,12) -59.1719 calculate D2E/DX2 analytically ! ! D39 D(9,3,11,13) 57.2326 calculate D2E/DX2 analytically ! ! D40 D(9,3,11,14) 178.733 calculate D2E/DX2 analytically ! ! D41 D(17,3,11,12) 61.7871 calculate D2E/DX2 analytically ! ! D42 D(17,3,11,13) 178.1916 calculate D2E/DX2 analytically ! ! D43 D(17,3,11,14) -60.308 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,7) -55.8748 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,18) 67.1492 calculate D2E/DX2 analytically ! ! D46 D(4,3,17,23) -172.9927 calculate D2E/DX2 analytically ! ! D47 D(9,3,17,7) -178.2125 calculate D2E/DX2 analytically ! ! D48 D(9,3,17,18) -55.1885 calculate D2E/DX2 analytically ! ! D49 D(9,3,17,23) 64.6696 calculate D2E/DX2 analytically ! ! D50 D(11,3,17,7) 60.3313 calculate D2E/DX2 analytically ! ! D51 D(11,3,17,18) -176.6446 calculate D2E/DX2 analytically ! ! D52 D(11,3,17,23) -56.7866 calculate D2E/DX2 analytically ! ! D53 D(2,7,17,3) 0.0003 calculate D2E/DX2 analytically ! ! D54 D(2,7,17,18) -121.5611 calculate D2E/DX2 analytically ! ! D55 D(2,7,17,23) 122.6317 calculate D2E/DX2 analytically ! ! D56 D(8,7,17,3) 121.5616 calculate D2E/DX2 analytically ! ! D57 D(8,7,17,18) 0.0002 calculate D2E/DX2 analytically ! ! D58 D(8,7,17,23) -115.807 calculate D2E/DX2 analytically ! ! D59 D(22,7,17,3) -122.6309 calculate D2E/DX2 analytically ! ! D60 D(22,7,17,18) 115.8077 calculate D2E/DX2 analytically ! ! D61 D(22,7,17,23) 0.0005 calculate D2E/DX2 analytically ! ! D62 D(2,7,22,19) -108.3145 calculate D2E/DX2 analytically ! ! D63 D(8,7,22,19) 130.5162 calculate D2E/DX2 analytically ! ! D64 D(17,7,22,19) 11.4413 calculate D2E/DX2 analytically ! ! D65 D(3,11,14,2) -0.0002 calculate D2E/DX2 analytically ! ! D66 D(3,11,14,15) 120.6504 calculate D2E/DX2 analytically ! ! D67 D(3,11,14,16) -120.3139 calculate D2E/DX2 analytically ! ! D68 D(12,11,14,2) -120.6511 calculate D2E/DX2 analytically ! ! D69 D(12,11,14,15) -0.0004 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,16) 119.0352 calculate D2E/DX2 analytically ! ! D71 D(13,11,14,2) 120.3133 calculate D2E/DX2 analytically ! ! D72 D(13,11,14,15) -119.0361 calculate D2E/DX2 analytically ! ! D73 D(13,11,14,16) -0.0004 calculate D2E/DX2 analytically ! ! D74 D(3,17,23,19) 108.3138 calculate D2E/DX2 analytically ! ! D75 D(7,17,23,19) -11.4421 calculate D2E/DX2 analytically ! ! D76 D(18,17,23,19) -130.5169 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,7) 102.0575 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,7) -137.6983 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,7) -19.1093 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,17) -102.0571 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,17) 137.6986 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,17) 19.1096 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 2.013813 0.669800 -0.665765 2 6 0 0.791896 1.295741 -0.025964 3 6 0 0.791970 -1.295686 -0.025868 4 6 0 2.013852 -0.669722 -0.665716 5 1 0 2.819495 1.275799 -1.071910 6 1 0 2.819569 -1.275705 -1.071814 7 6 0 -0.432965 0.777277 -0.824072 8 1 0 -0.405923 1.185471 -1.839104 9 1 0 0.816181 -2.389259 -0.048368 10 1 0 0.816040 2.389313 -0.048547 11 6 0 0.694456 -0.777226 1.435913 12 1 0 -0.215123 -1.176772 1.896095 13 1 0 1.540675 -1.168267 2.009484 14 6 0 0.694409 0.777384 1.435855 15 1 0 -0.215198 1.176909 1.896000 16 1 0 1.540600 1.168519 2.009404 17 6 0 -0.432917 -0.777355 -0.824017 18 1 0 -0.405846 -1.185619 -1.839020 19 6 0 -2.296144 -0.000058 0.306880 20 1 0 -2.176586 -0.000020 1.403127 21 1 0 -3.364415 -0.000097 0.057543 22 8 0 -1.690883 1.144871 -0.256630 23 8 0 -1.690818 -1.144985 -0.256559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514672 0.000000 3 C 2.401147 2.591427 0.000000 4 C 1.339522 2.401146 1.514673 0.000000 5 H 1.086881 2.281569 3.437673 2.144553 0.000000 6 H 2.144553 3.437673 2.281570 1.086881 2.551504 7 C 2.454249 1.551150 2.536685 2.847068 3.299764 8 H 2.738205 2.175869 3.298320 3.267093 3.316635 9 H 3.342655 3.685148 1.094072 2.184569 4.300413 10 H 2.184570 1.094072 3.685148 3.342656 2.510182 11 C 2.872567 2.538458 1.554064 2.483789 3.875548 12 H 3.865373 3.289637 2.173089 3.433410 4.902353 13 H 3.280138 3.282537 2.172430 2.762089 4.135677 14 C 2.483790 1.554063 2.538459 2.872568 3.324650 15 H 3.433409 2.173087 3.289634 3.865372 4.245896 16 H 2.762097 2.172432 3.282542 3.280146 3.337900 17 C 2.847067 2.536687 1.551147 2.454246 3.854228 18 H 3.267087 3.298318 2.175867 2.738199 4.129147 19 C 4.468835 3.365393 3.365386 4.468832 5.449646 20 H 4.721061 3.540223 3.540212 4.721058 5.719645 21 H 5.467840 4.354433 4.354428 5.467838 6.414383 22 O 3.757374 2.498031 3.489144 4.145499 4.585339 23 O 4.145502 3.489152 2.498033 3.757375 5.183427 6 7 8 9 10 6 H 0.000000 7 C 3.854230 0.000000 8 H 4.129155 1.094369 0.000000 9 H 2.510181 3.491279 4.180786 0.000000 10 H 4.300414 2.181769 2.479621 4.778572 0.000000 11 C 3.324648 2.965652 3.973506 2.194666 3.499339 12 H 4.245895 3.356348 4.423607 2.512897 4.190691 13 H 3.337890 3.963513 4.913344 2.500094 4.173363 14 C 3.875550 2.525519 3.478882 3.499340 2.194667 15 H 4.902352 2.757884 3.739980 4.190688 2.512895 16 H 4.135686 3.475142 4.312800 4.173367 2.500097 17 C 3.299761 1.554631 2.209935 2.181768 3.491279 18 H 3.316628 2.209935 2.371090 2.479623 4.180782 19 C 5.449642 2.314031 3.095749 3.939676 3.939685 20 H 5.719639 2.933398 3.879780 4.095358 4.095373 21 H 6.414380 3.158315 3.708842 4.816294 4.816299 22 O 5.183425 1.428102 2.038871 4.338066 2.806528 23 O 4.585337 2.366296 3.096195 2.806529 4.338072 11 12 13 14 15 11 C 0.000000 12 H 1.094869 0.000000 13 H 1.094524 1.759476 0.000000 14 C 1.554610 2.204040 2.197902 0.000000 15 H 2.204041 2.353681 2.931863 1.094869 0.000000 16 H 2.197902 2.931858 2.336785 1.094524 1.759477 17 C 2.525521 2.757894 3.475142 2.965653 3.356344 18 H 3.478884 3.739991 4.312798 3.973506 4.423603 19 C 3.289741 2.870698 4.357150 3.289743 2.870695 20 H 2.974560 2.339893 3.943412 2.974565 2.339899 21 H 4.356405 3.831824 5.406903 4.356405 3.831818 22 O 3.499857 3.493153 4.574806 2.947740 2.610074 23 O 2.947752 2.610097 3.946903 3.499868 3.493159 16 17 18 19 20 16 H 0.000000 17 C 3.963517 0.000000 18 H 4.913347 1.094369 0.000000 19 C 4.357151 2.314030 3.095750 0.000000 20 H 3.943415 2.933395 3.879779 1.102747 0.000000 21 H 5.406902 3.158315 3.708846 1.096982 1.794863 22 O 3.946891 2.366296 3.096201 1.412355 2.074000 23 O 4.574816 1.428102 2.038869 1.412353 2.074000 21 22 23 21 H 0.000000 22 O 2.051917 0.000000 23 O 2.051914 2.289855 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 -2.018640 -0.669752 -0.669546 2 6 0 -0.797442 -1.295713 -0.028392 3 6 0 -0.797434 1.295714 -0.028372 4 6 0 -2.018637 0.669770 -0.669535 5 1 0 -2.823897 -1.275738 -1.076552 6 1 0 -2.823891 1.275766 -1.076531 7 6 0 0.428306 -0.777311 -0.825178 8 1 0 0.402360 -1.185534 -1.840227 9 1 0 -0.821586 2.389287 -0.050931 10 1 0 -0.821596 -2.389285 -0.050971 11 6 0 -0.701533 0.777293 1.433530 12 1 0 0.207556 1.176824 1.894692 13 1 0 -1.548365 1.168377 2.006165 14 6 0 -0.701534 -0.777317 1.433517 15 1 0 0.207557 -1.176857 1.894666 16 1 0 -1.548363 -1.168408 2.006152 17 6 0 0.428307 0.777320 -0.825169 18 1 0 0.402357 1.185556 -1.840212 19 6 0 2.290274 -0.000002 0.307785 20 1 0 2.169519 -0.000005 1.403901 21 1 0 3.358816 -0.000004 0.059614 22 8 0 1.685592 -1.144928 -0.256352 23 8 0 1.685600 1.144928 -0.256348 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115046 1.1809876 1.0821766 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.814677139378 -1.265648295939 -1.265258507631 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 -3.814677139378 -1.265648295939 -1.265258507631 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 -3.814677139378 -1.265648295939 -1.265258507631 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.814677139378 -1.265648295939 -1.265258507631 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.506946864851 -2.448542443700 -0.053653904620 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 -1.506946864851 -2.448542443700 -0.053653904620 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 -1.506946864851 -2.448542443700 -0.053653904620 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.506946864851 -2.448542443700 -0.053653904620 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.506932421313 2.448544966711 -0.053615574560 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 -1.506932421313 2.448544966711 -0.053615574560 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 -1.506932421313 2.448544966711 -0.053615574560 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.506932421313 2.448544966711 -0.053615574560 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.814671143195 1.265681362446 -1.265238513649 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 -3.814671143195 1.265681362446 -1.265238513649 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 -3.814671143195 1.265681362446 -1.265238513649 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.814671143195 1.265681362446 -1.265238513649 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.336391696528 -2.410795073321 -2.034389039885 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 -5.336391696528 -2.410795073321 -2.034389039885 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.336379703032 2.410849166505 -2.034349388629 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 -5.336379703032 2.410849166505 -2.034349388629 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.809381192817 -1.468904543329 -1.559360903610 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 0.809381192817 -1.468904543329 -1.559360903610 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 0.809381192817 -1.468904543329 -1.559360903610 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.809381192817 -1.468904543329 -1.559360903610 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.760349781149 -2.240334287245 -3.477524436254 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 0.760349781149 -2.240334287245 -3.477524436254 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -1.552572415890 4.515098298398 -0.096245362197 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -1.552572415890 4.515098298398 -0.096245362197 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -1.552591334927 -4.515094681425 -0.096320625834 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -1.552591334927 -4.515094681425 -0.096320625834 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -1.325705147239 1.468871302764 2.708978167666 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 -1.325705147239 1.468871302764 2.708978167666 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 -1.325705147239 1.468871302764 2.708978167666 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -1.325705147239 1.468871302764 2.708978167666 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.392224138164 2.223874768109 3.580449745827 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 0.392224138164 2.223874768109 3.580449745827 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.925986488502 2.207913125495 3.791102069594 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.925986488502 2.207913125495 3.791102069594 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 39 S 6 bf 105 - 105 -1.325707713120 -1.468915630094 2.708954793264 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 C14 Shell 40 SP 3 bf 106 - 109 -1.325707713120 -1.468915630094 2.708954793264 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 C14 Shell 41 SP 1 bf 110 - 113 -1.325707713120 -1.468915630094 2.708954793264 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 42 D 1 bf 114 - 119 -1.325707713120 -1.468915630094 2.708954793264 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 0.392226381445 -2.223937816650 3.580400709164 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 0.392226381445 -2.223937816650 3.580400709164 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -2.925982693487 -2.207971129730 3.791078619700 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -2.925982693487 -2.207971129730 3.791078619700 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 0.809382817876 1.468922773549 -1.559342905998 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 0.809382817876 1.468922773549 -1.559342905998 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 0.809382817876 1.468922773549 -1.559342905998 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 0.809382817876 1.468922773549 -1.559342905998 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.760344883748 2.240375961396 -3.477496706345 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.760344883748 2.240375961396 -3.477496706345 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.327990663142 -0.000002865245 0.581630023850 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 C19 Shell 54 SP 3 bf 142 - 145 4.327990663142 -0.000002865245 0.581630023850 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 C19 Shell 55 SP 1 bf 146 - 149 4.327990663142 -0.000002865245 0.581630023850 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.327990663142 -0.000002865245 0.581630023850 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 4.099796203861 -0.000008583993 2.652988502969 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 4.099796203861 -0.000008583993 2.652988502969 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.347242054715 -0.000007223300 0.112654835932 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.347242054715 -0.000007223300 0.112654835932 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.185307948773 -2.163599797051 -0.484435557965 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.185307948773 -2.163599797051 -0.484435557965 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.185307948773 -2.163599797051 -0.484435557965 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.185307948773 -2.163599797051 -0.484435557965 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.185321478833 2.163599511148 -0.484427563575 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.185321478833 2.163599511148 -0.484427563575 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.185321478833 2.163599511148 -0.484427563575 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.185321478833 2.163599511148 -0.484427563575 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8652455917 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:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_b3lyp_minimisation.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) = -500.584879987 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. 51 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= 1.98D-13 5.83D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 400 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 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -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 -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11225 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74329 1.76614 1.77146 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 -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24409 2.26305 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82173 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26806 4.27413 4.41456 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 3 2PX -0.00003 0.00002 -0.00002 -0.00007 -0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00100 -0.00048 0.00015 0.00059 -0.00006 7 3PX 0.00058 -0.00026 0.00033 0.00023 0.00018 8 3PY 0.00029 0.00005 0.00029 -0.00011 -0.00053 9 3PZ 0.00019 -0.00005 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00005 0.00006 -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 0.00000 0.00001 0.00005 0.00134 0.00129 17 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 18 2PX -0.00003 0.00005 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 -0.00048 0.00013 -0.00126 0.00328 0.00682 22 3PX 0.00014 -0.00026 -0.00031 0.00184 0.00257 23 3PY -0.00019 0.00003 -0.00080 0.00067 0.00225 24 3PZ -0.00003 -0.00025 -0.00064 -0.00045 -0.00021 25 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 26 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 28 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 29 4XZ -0.00002 0.00000 -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 0.00002 0.00004 0.00020 -0.00023 0.00056 33 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00023 34 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S 0.00048 0.00011 -0.00126 0.00329 -0.00682 37 3PX -0.00015 -0.00026 -0.00031 0.00184 -0.00257 38 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 39 3PZ 0.00002 -0.00026 -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 0.00023 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 0.00011 0.00009 -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 0.00000 0.00000 0.00002 -0.00002 0.00011 51 3S -0.00102 -0.00044 0.00015 0.00059 0.00006 52 3PX -0.00059 -0.00024 0.00033 0.00023 -0.00018 53 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 54 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 55 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 56 4YY 0.00003 0.00002 -0.00002 -0.00005 0.00014 57 4ZZ 0.00005 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 0.00000 0.00000 0.00006 -0.00003 61 5 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 62 2S 0.00017 -0.00004 0.00018 0.00000 -0.00004 63 6 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 64 2S -0.00017 -0.00004 0.00018 0.00000 0.00004 65 7 C 1S -0.00001 0.00000 -0.00016 0.70214 0.70266 66 2S -0.00011 0.00018 -0.00039 0.03511 0.03657 67 2PX -0.00025 0.00020 0.00001 0.00041 0.00030 68 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 69 2PZ -0.00010 0.00008 -0.00001 0.00042 0.00051 70 3S 0.00166 -0.00129 0.00126 -0.01052 -0.02626 71 3PX 0.00127 -0.00069 0.00074 0.00038 0.00034 72 3PY -0.00023 0.00038 0.00050 0.00064 -0.00514 73 3PZ 0.00051 -0.00016 0.00090 -0.00151 -0.00480 74 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 75 4YY -0.00010 0.00002 -0.00007 -0.00643 -0.00582 76 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 77 4XY 0.00006 -0.00007 0.00003 -0.00006 0.00001 78 4XZ -0.00006 0.00006 0.00014 0.00009 0.00006 79 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 80 8 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 81 2S 0.00002 0.00009 0.00025 0.00147 0.00095 82 9 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 83 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 84 10 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 85 2S -0.00004 0.00002 -0.00026 0.00016 0.00019 86 11 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 87 2S 0.00001 -0.00007 -0.00012 -0.00020 0.00046 88 2PX 0.00005 0.00001 -0.00010 -0.00012 0.00015 89 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 90 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 91 3S -0.00012 0.00038 0.00102 0.00002 -0.00081 92 3PX -0.00018 0.00008 0.00031 0.00055 -0.00164 93 3PY 0.00009 0.00003 0.00011 -0.00016 0.00106 94 3PZ 0.00022 -0.00006 -0.00051 -0.00019 0.00037 95 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 96 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 97 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 98 4XY 0.00001 0.00000 0.00004 -0.00002 0.00008 99 4XZ -0.00003 -0.00002 0.00002 -0.00005 0.00005 100 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 101 12 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00019 102 2S -0.00010 -0.00017 -0.00016 -0.00039 0.00046 103 13 H 1S -0.00003 -0.00002 0.00000 0.00003 -0.00009 104 2S -0.00013 -0.00001 0.00017 0.00048 -0.00100 105 14 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 106 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 107 2PX -0.00005 0.00001 -0.00010 -0.00012 -0.00015 108 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 109 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 110 3S 0.00013 0.00038 0.00102 0.00002 0.00081 111 3PX 0.00018 0.00007 0.00031 0.00055 0.00164 112 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 113 3PZ -0.00022 -0.00005 -0.00051 -0.00019 -0.00037 114 4XX -0.00003 -0.00002 -0.00008 -0.00006 -0.00011 115 4YY -0.00002 -0.00002 -0.00006 -0.00010 -0.00014 116 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 117 4XY 0.00001 0.00000 -0.00004 0.00002 0.00008 118 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00005 119 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 120 15 H 1S -0.00007 0.00003 -0.00009 -0.00002 -0.00019 121 2S 0.00009 -0.00017 -0.00016 -0.00039 -0.00046 122 16 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 123 2S 0.00013 -0.00001 0.00017 0.00048 0.00100 124 17 C 1S 0.00001 0.00000 -0.00016 0.70230 -0.70250 125 2S 0.00011 0.00018 -0.00039 0.03512 -0.03656 126 2PX 0.00025 0.00019 0.00001 0.00041 -0.00030 127 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 128 2PZ 0.00011 0.00007 -0.00001 0.00042 -0.00051 129 3S -0.00171 -0.00122 0.00126 -0.01053 0.02625 130 3PX -0.00129 -0.00064 0.00074 0.00038 -0.00034 131 3PY -0.00025 -0.00037 -0.00050 -0.00064 -0.00514 132 3PZ -0.00052 -0.00014 0.00090 -0.00151 0.00480 133 4XX 0.00018 0.00011 0.00011 -0.00614 0.00587 134 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 135 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 136 4XY 0.00006 0.00007 -0.00003 0.00006 0.00001 137 4XZ 0.00007 0.00005 0.00014 0.00009 -0.00006 138 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 139 18 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 140 2S -0.00001 0.00009 0.00025 0.00147 -0.00095 141 19 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 142 2S 0.00001 0.00040 0.04869 -0.00066 0.00000 143 2PX 0.00000 -0.00018 -0.00080 0.00003 0.00000 144 2PY 0.00043 -0.00001 0.00000 0.00000 0.00016 145 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 146 3S -0.00006 -0.00298 -0.01388 0.00267 0.00000 147 3PX 0.00001 0.00054 0.00080 -0.00169 0.00000 148 3PY -0.00121 0.00002 0.00000 0.00000 0.00002 149 3PZ 0.00001 0.00067 -0.00020 -0.00042 0.00000 150 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 151 4YY 0.00001 0.00037 -0.00871 -0.00002 0.00000 152 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 153 4XY -0.00012 0.00000 0.00000 0.00000 -0.00001 154 4XZ 0.00000 0.00008 0.00005 0.00021 0.00000 155 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 156 20 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 157 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 158 21 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 159 2S 0.00000 0.00012 0.00230 0.00035 0.00000 160 22 O 1S -0.68765 0.71595 -0.00008 -0.00007 -0.00019 161 2S -0.01777 0.01858 -0.00003 -0.00010 -0.00066 162 2PX 0.00023 -0.00023 -0.00010 0.00009 0.00006 163 2PY -0.00058 0.00058 -0.00002 0.00001 -0.00002 164 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 165 3S -0.00931 0.00953 0.00133 0.00109 0.00555 166 3PX 0.00033 -0.00021 0.00062 -0.00055 -0.00151 167 3PY -0.00022 0.00039 -0.00027 -0.00042 0.00060 168 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 169 4XX 0.00574 -0.00594 -0.00018 -0.00036 -0.00054 170 4YY 0.00572 -0.00603 -0.00050 -0.00005 -0.00049 171 4ZZ 0.00572 -0.00593 0.00000 -0.00017 -0.00042 172 4XY 0.00001 0.00000 -0.00016 0.00008 0.00010 173 4XZ 0.00001 -0.00004 -0.00017 -0.00022 -0.00029 174 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 175 23 O 1S 0.71594 0.68766 -0.00008 -0.00007 0.00019 176 2S 0.01850 0.01785 -0.00003 -0.00010 0.00066 177 2PX -0.00024 -0.00022 -0.00010 0.00009 -0.00006 178 2PY -0.00061 -0.00055 0.00002 -0.00001 -0.00002 179 2PZ 0.00004 0.00006 -0.00006 0.00005 0.00000 180 3S 0.00968 0.00915 0.00133 0.00109 -0.00555 181 3PX -0.00034 -0.00020 0.00062 -0.00055 0.00151 182 3PY -0.00023 -0.00038 0.00027 0.00042 0.00060 183 3PZ -0.00007 -0.00009 0.00032 -0.00027 0.00005 184 4XX -0.00597 -0.00571 -0.00018 -0.00036 0.00054 185 4YY -0.00596 -0.00579 -0.00050 -0.00005 0.00049 186 4ZZ 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0.00000 0.00003 16 2 C 1S -0.70184 0.70286 -0.01275 0.01150 -0.00701 17 2S -0.03813 0.03559 -0.00056 0.00047 -0.00043 18 2PX -0.00002 -0.00002 0.00007 0.00012 -0.00001 19 2PY -0.00085 0.00023 0.00000 0.00001 0.00001 20 2PZ -0.00013 -0.00002 0.00002 0.00010 -0.00005 21 3S 0.03154 -0.01492 0.00092 -0.00278 0.00224 22 3PX 0.00092 -0.00042 -0.00082 0.00043 0.00006 23 3PY 0.01053 -0.00136 -0.00005 -0.00073 -0.00022 24 3PZ 0.00025 -0.00010 -0.00039 0.00022 0.00151 25 4XX 0.00581 -0.00630 -0.00004 0.00007 -0.00009 26 4YY 0.00551 -0.00602 0.00016 0.00002 0.00001 27 4ZZ 0.00571 -0.00630 0.00002 -0.00001 -0.00019 28 4XY 0.00000 -0.00002 0.00003 -0.00009 0.00001 29 4XZ -0.00001 0.00001 -0.00007 0.00010 -0.00001 30 4YZ -0.00003 -0.00001 0.00002 -0.00004 -0.00003 31 3 C 1S 0.70341 0.70130 -0.01275 -0.01150 -0.00702 32 2S 0.03821 0.03550 -0.00056 -0.00047 -0.00043 33 2PX 0.00002 -0.00002 0.00007 -0.00012 -0.00001 34 2PY -0.00085 -0.00023 0.00000 0.00001 -0.00001 35 2PZ 0.00013 -0.00002 0.00002 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2PX 0.72682 89 2PY 0.68418 90 2PZ 0.68604 91 3S 0.59557 92 3PX 0.33935 93 3PY 0.27163 94 3PZ 0.27918 95 4XX 0.00595 96 4YY -0.00232 97 4ZZ -0.00199 98 4XY 0.00707 99 4XZ 0.00963 100 4YZ 0.00715 101 12 H 1S 0.53027 102 2S 0.31902 103 13 H 1S 0.53167 104 2S 0.32674 105 14 C 1S 1.99223 106 2S 0.68035 107 2PX 0.72682 108 2PY 0.68418 109 2PZ 0.68604 110 3S 0.59557 111 3PX 0.33935 112 3PY 0.27163 113 3PZ 0.27918 114 4XX 0.00595 115 4YY -0.00232 116 4ZZ -0.00199 117 4XY 0.00707 118 4XZ 0.00963 119 4YZ 0.00715 120 15 H 1S 0.53027 121 2S 0.31902 122 16 H 1S 0.53167 123 2S 0.32674 124 17 C 1S 1.99264 125 2S 0.69815 126 2PX 0.60438 127 2PY 0.70706 128 2PZ 0.71233 129 3S 0.48228 130 3PX 0.13474 131 3PY 0.23681 132 3PZ 0.25907 133 4XX 0.00560 134 4YY -0.00070 135 4ZZ 0.00763 136 4XY 0.01050 137 4XZ 0.01486 138 4YZ 0.00797 139 18 H 1S 0.53953 140 2S 0.31925 141 19 C 1S 1.99196 142 2S 0.70804 143 2PX 0.72341 144 2PY 0.54088 145 2PZ 0.72452 146 3S 0.44539 147 3PX 0.23826 148 3PY 0.10383 149 3PZ 0.23918 150 4XX 0.01351 151 4YY 0.00486 152 4ZZ 0.01365 153 4XY 0.01898 154 4XZ 0.00674 155 4YZ 0.02047 156 20 H 1S 0.54351 157 2S 0.33701 158 21 H 1S 0.54159 159 2S 0.31469 160 22 O 1S 1.99233 161 2S 0.89296 162 2PX 0.89247 163 2PY 0.95956 164 2PZ 1.06568 165 3S 1.01998 166 3PX 0.48929 167 3PY 0.56353 168 3PZ 0.62281 169 4XX 0.00515 170 4YY -0.00267 171 4ZZ -0.00986 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89296 177 2PX 0.89247 178 2PY 0.95956 179 2PZ 1.06568 180 3S 1.01998 181 3PX 0.48929 182 3PY 0.56353 183 3PZ 0.62281 184 4XX 0.00515 185 4YY -0.00267 186 4ZZ -0.00986 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978396 0.345816 -0.051474 0.654521 0.366283 -0.047069 2 C 0.345816 5.070550 0.009580 -0.051474 -0.041981 0.005506 3 C -0.051474 0.009580 5.070551 0.345815 0.005506 -0.041981 4 C 0.654521 -0.051474 0.345815 4.978399 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592959 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592959 7 C -0.033692 0.347114 -0.048202 -0.017402 0.002220 0.000008 8 H 0.002431 -0.063393 0.003266 0.001584 0.000333 0.000010 9 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 10 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 11 C -0.033367 -0.039855 0.345633 -0.025714 -0.000176 0.003483 12 H 0.000880 0.001503 -0.033509 0.005132 0.000019 -0.000181 13 H 0.002125 0.001613 -0.030500 -0.004798 -0.000003 0.000493 14 C -0.025714 0.345633 -0.039855 -0.033367 0.003483 -0.000176 15 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 16 H -0.004798 -0.030500 0.001613 0.002125 0.000493 -0.000003 17 C -0.017402 -0.048203 0.347114 -0.033692 0.000008 0.002220 18 H 0.001584 0.003266 -0.063393 0.002431 0.000010 0.000333 19 C -0.000127 0.001076 0.001075 -0.000127 0.000001 0.000001 20 H -0.000110 0.002675 0.002675 -0.000110 0.000000 0.000000 21 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 22 O 0.002474 -0.045175 -0.001098 0.000846 -0.000051 0.000003 23 O 0.000846 -0.001098 -0.045175 0.002474 0.000003 -0.000051 7 8 9 10 11 12 1 C -0.033692 0.002431 0.006776 -0.035311 -0.033367 0.000880 2 C 0.347114 -0.063393 -0.000011 0.370090 -0.039855 0.001503 3 C -0.048202 0.003266 0.370090 -0.000011 0.345633 -0.033509 4 C -0.017402 0.001584 -0.035311 0.006776 -0.025714 0.005132 5 H 0.002220 0.000333 -0.000131 -0.005881 -0.000176 0.000019 6 H 0.000008 0.000010 -0.005881 -0.000131 0.003483 -0.000181 7 C 4.895965 0.375349 0.005517 -0.036973 -0.024580 0.002526 8 H 0.375349 0.615006 -0.000168 -0.004994 0.000110 -0.000040 9 H 0.005517 -0.000168 0.610101 0.000000 -0.040577 -0.001201 10 H -0.036973 -0.004994 0.000000 0.610101 0.005162 -0.000134 11 C -0.024580 0.000110 -0.040577 0.005162 5.086300 0.362107 12 H 0.002526 -0.000040 -0.001201 -0.000134 0.362107 0.587264 13 H 0.000201 0.000008 -0.002393 -0.000145 0.368588 -0.035696 14 C -0.025785 0.006121 0.005162 -0.040577 0.357692 -0.032809 15 H -0.009894 0.000255 -0.000134 -0.001201 -0.032809 -0.009996 16 H 0.004510 -0.000159 -0.000145 -0.002393 -0.030335 0.004162 17 C 0.330848 -0.036496 -0.036973 0.005516 -0.025785 -0.009894 18 H -0.036496 -0.006017 -0.004994 -0.000168 0.006121 0.000255 19 C -0.057772 0.005694 -0.000360 -0.000360 0.000601 -0.000480 20 H 0.002012 -0.000608 0.000073 0.000073 -0.001134 0.000190 21 H 0.002830 0.000248 -0.000002 -0.000002 0.000148 0.000119 22 O 0.227050 -0.042461 -0.000074 0.000839 0.000883 -0.000389 23 O -0.032039 0.002697 0.000839 -0.000074 -0.001633 0.009462 13 14 15 16 17 18 1 C 0.002125 -0.025714 0.005133 -0.004798 -0.017402 0.001584 2 C 0.001613 0.345633 -0.033510 -0.030500 -0.048203 0.003266 3 C -0.030500 -0.039855 0.001503 0.001613 0.347114 -0.063393 4 C -0.004798 -0.033367 0.000880 0.002125 -0.033692 0.002431 5 H -0.000003 0.003483 -0.000181 0.000493 0.000008 0.000010 6 H 0.000493 -0.000176 0.000019 -0.000003 0.002220 0.000333 7 C 0.000201 -0.025785 -0.009894 0.004510 0.330848 -0.036496 8 H 0.000008 0.006121 0.000255 -0.000159 -0.036496 -0.006017 9 H -0.002393 0.005162 -0.000134 -0.000145 -0.036973 -0.004994 10 H -0.000145 -0.040577 -0.001201 -0.002393 0.005516 -0.000168 11 C 0.368588 0.357692 -0.032809 -0.030335 -0.025785 0.006121 12 H -0.035696 -0.032809 -0.009996 0.004162 -0.009894 0.000255 13 H 0.591210 -0.030335 0.004162 -0.010652 0.004510 -0.000159 14 C -0.030335 5.086300 0.362107 0.368588 -0.024580 0.000110 15 H 0.004162 0.362107 0.587263 -0.035696 0.002526 -0.000040 16 H -0.010652 0.368588 -0.035696 0.591210 0.000201 0.000008 17 C 0.004510 -0.024580 0.002526 0.000201 4.895964 0.375350 18 H -0.000159 0.000110 -0.000040 0.000008 0.375350 0.615006 19 C 0.000015 0.000601 -0.000480 0.000015 -0.057772 0.005694 20 H 0.000022 -0.001134 0.000190 0.000022 0.002011 -0.000608 21 H -0.000002 0.000148 0.000119 -0.000002 0.002831 0.000248 22 O -0.000019 -0.001633 0.009462 0.000158 -0.032039 0.002697 23 O 0.000158 0.000883 -0.000389 -0.000019 0.227050 -0.042461 19 20 21 22 23 1 C -0.000127 -0.000110 0.000015 0.002474 0.000846 2 C 0.001076 0.002675 -0.000426 -0.045175 -0.001098 3 C 0.001075 0.002675 -0.000426 -0.001098 -0.045175 4 C -0.000127 -0.000110 0.000015 0.000846 0.002474 5 H 0.000001 0.000000 0.000000 -0.000051 0.000003 6 H 0.000001 0.000000 0.000000 0.000003 -0.000051 7 C -0.057772 0.002012 0.002830 0.227050 -0.032039 8 H 0.005694 -0.000608 0.000248 -0.042461 0.002697 9 H -0.000360 0.000073 -0.000002 -0.000074 0.000839 10 H -0.000360 0.000073 -0.000002 0.000839 -0.000074 11 C 0.000601 -0.001134 0.000148 0.000883 -0.001633 12 H -0.000480 0.000190 0.000119 -0.000389 0.009462 13 H 0.000015 0.000022 -0.000002 -0.000019 0.000158 14 C 0.000601 -0.001134 0.000148 -0.001633 0.000883 15 H -0.000480 0.000190 0.000119 0.009462 -0.000389 16 H 0.000015 0.000022 -0.000002 0.000158 -0.000019 17 C -0.057772 0.002011 0.002831 -0.032039 0.227050 18 H 0.005694 -0.000608 0.000248 0.002697 -0.042461 19 C 4.641966 0.352787 0.373223 0.264208 0.264209 20 H 0.352787 0.701787 -0.073480 -0.053407 -0.053407 21 H 0.373223 -0.073480 0.617879 -0.033598 -0.033599 22 O 0.264208 -0.053407 -0.033598 8.257473 -0.048510 23 O 0.264209 -0.053407 -0.033599 -0.048510 8.257472 Mulliken charges: 1 1 C -0.118214 2 C -0.148797 3 C -0.148796 4 C -0.118215 5 H 0.130735 6 H 0.130735 7 C 0.126686 8 H 0.141226 9 H 0.129801 10 H 0.129801 11 C -0.280860 12 H 0.150711 13 H 0.141596 14 C -0.280860 15 H 0.150711 16 H 0.141596 17 C 0.126687 18 H 0.141227 19 C 0.206311 20 H 0.119480 21 H 0.143713 22 O -0.507638 23 O -0.507637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 2 C -0.018996 3 C -0.018995 4 C 0.012520 7 C 0.267913 11 C 0.011447 14 C 0.011447 17 C 0.267913 19 C 0.469504 22 O -0.507638 23 O -0.507637 APT charges: 1 1 C -0.029107 2 C 0.045597 3 C 0.045597 4 C -0.029107 5 H 0.006839 6 H 0.006839 7 C 0.439900 8 H -0.066548 9 H -0.046242 10 H -0.046242 11 C 0.072401 12 H -0.023017 13 H -0.039032 14 C 0.072401 15 H -0.023016 16 H -0.039032 17 C 0.439901 18 H -0.066547 19 C 0.841390 20 H -0.105720 21 H -0.075974 22 O -0.690641 23 O -0.690642 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022267 2 C -0.000645 3 C -0.000645 4 C -0.022268 7 C 0.373353 11 C 0.010353 14 C 0.010353 17 C 0.373354 19 C 0.659696 22 O -0.690641 23 O -0.690642 Electronic spatial extent (au): = 1323.8342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0000 Z= 0.1071 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4600 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= 2.2501 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4210 YY= -1.7993 ZZ= 1.3784 XY= 0.0000 XZ= 2.2501 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0224 YYY= 0.0001 ZZZ= -2.8514 XYY= -8.7965 XXY= 0.0000 XXZ= 1.5955 XZZ= 5.9705 YZZ= 0.0000 YYZ= -2.2180 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6924 YYYY= -446.1377 ZZZZ= -383.2143 XXXY= -0.0003 XXXZ= 18.3480 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -7.7477 ZZZY= 0.0001 XXYY= -234.1621 XXZZ= -209.6009 YYZZ= -135.8001 XXYZ= 0.0000 YYXZ= 4.0967 ZZXY= 0.0001 N-N= 6.768652455917D+02 E-N=-2.518922695816D+03 KE= 4.960157403396D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276276 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192160 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182572 15.882785 11 O -10.182389 15.889138 12 O -1.082178 2.272902 13 O -0.991855 2.736009 14 O -0.862674 1.369832 15 O -0.752367 1.586270 16 O -0.749562 1.504885 17 O -0.741182 1.507976 18 O -0.641570 1.710402 19 O -0.618470 1.581049 20 O -0.592237 1.505141 21 O -0.587799 1.480919 22 O -0.527941 1.019404 23 O -0.509548 1.090732 24 O -0.497701 1.537374 25 O -0.485261 1.473044 26 O -0.448349 1.147964 27 O -0.437961 1.530538 28 O -0.433312 1.390891 29 O -0.405296 1.380794 30 O -0.405045 1.341065 31 O -0.394954 1.177197 32 O -0.386050 1.201115 33 O -0.376009 1.489380 34 O -0.351925 1.596001 35 O -0.335972 2.232206 36 O -0.323676 1.652807 37 O -0.307108 1.458566 38 O -0.299961 1.564036 39 O -0.262197 2.081994 40 O -0.261262 1.597148 41 O -0.237736 1.751453 42 V 0.012001 1.420131 43 V 0.081308 0.928641 44 V 0.101525 1.057259 45 V 0.109084 0.991357 46 V 0.130886 1.874976 47 V 0.135915 1.155924 48 V 0.140622 1.546414 49 V 0.144994 1.066036 50 V 0.154700 1.194926 51 V 0.171913 1.351372 52 V 0.173280 1.563210 53 V 0.176101 1.276557 54 V 0.202036 1.723161 55 V 0.205303 1.205816 56 V 0.210666 1.601293 57 V 0.220244 1.666723 58 V 0.223654 1.690867 59 V 0.227626 1.186317 60 V 0.239905 1.564318 61 V 0.246748 1.897521 62 V 0.255220 1.660902 63 V 0.280589 1.671460 64 V 0.317092 2.495842 65 V 0.345307 1.893871 66 V 0.398420 2.188097 67 V 0.422388 2.114994 68 V 0.487674 1.683394 69 V 0.500291 1.875025 70 V 0.516243 1.797100 71 V 0.538630 1.935810 72 V 0.552040 2.649882 73 V 0.555047 2.022783 74 V 0.564201 2.301561 75 V 0.595793 2.315348 76 V 0.595977 2.435887 77 V 0.611269 2.342548 78 V 0.622505 2.207546 79 V 0.635243 2.521463 80 V 0.640667 2.283235 81 V 0.667163 2.358627 82 V 0.675206 2.460645 83 V 0.678649 2.701699 84 V 0.710877 2.371468 85 V 0.711421 2.257608 86 V 0.768239 2.206903 87 V 0.784685 2.153907 88 V 0.807885 2.693043 89 V 0.810953 2.249202 90 V 0.825024 2.395178 91 V 0.831578 2.609366 92 V 0.845348 2.784437 93 V 0.848273 2.792971 94 V 0.852547 2.492514 95 V 0.864612 2.688595 96 V 0.867536 2.607173 97 V 0.880278 2.586387 98 V 0.899001 2.533279 99 V 0.916036 2.689567 100 V 0.920731 2.403180 101 V 0.933715 2.518299 102 V 0.940895 2.862098 103 V 0.948589 2.797675 104 V 0.963654 2.540139 105 V 1.026829 2.599941 106 V 1.032052 2.802261 107 V 1.087934 2.312709 108 V 1.106547 2.872573 109 V 1.112247 3.112518 110 V 1.160052 2.386120 111 V 1.174787 2.557244 112 V 1.198245 2.562492 113 V 1.213517 2.288451 114 V 1.256050 2.482536 115 V 1.304686 2.609033 116 V 1.330204 2.550723 117 V 1.373064 2.938897 118 V 1.392206 2.868363 119 V 1.485226 2.626407 120 V 1.488909 2.678652 121 V 1.532441 2.725629 122 V 1.583316 2.743484 123 V 1.608999 2.758677 124 V 1.626629 2.900366 125 V 1.638739 2.834855 126 V 1.671434 2.897503 127 V 1.699201 2.985527 128 V 1.712284 3.009301 129 V 1.743291 2.988679 130 V 1.766138 3.038776 131 V 1.771457 3.106134 132 V 1.781174 3.047472 133 V 1.835459 3.347866 134 V 1.837234 3.057168 135 V 1.871272 3.326218 136 V 1.905989 3.274547 137 V 1.925465 3.387331 138 V 1.932741 3.290478 139 V 1.997072 3.524908 140 V 2.011354 3.877238 141 V 2.014800 3.693320 142 V 2.021787 3.390627 143 V 2.051472 3.637602 144 V 2.056800 3.502517 145 V 2.072634 3.515842 146 V 2.096439 3.527794 147 V 2.124977 3.542171 148 V 2.129598 3.629539 149 V 2.187382 3.452637 150 V 2.210559 3.741689 151 V 2.216157 3.874042 152 V 2.244088 3.805864 153 V 2.263054 3.675020 154 V 2.310614 3.759567 155 V 2.366546 3.767893 156 V 2.373211 3.814508 157 V 2.391234 3.785373 158 V 2.412328 3.733792 159 V 2.441139 4.009340 160 V 2.463025 3.895659 161 V 2.468387 3.929039 162 V 2.488337 3.944723 163 V 2.544568 3.988167 164 V 2.572862 4.036120 165 V 2.623856 4.313199 166 V 2.669987 4.162911 167 V 2.676455 4.200244 168 V 2.695471 4.183639 169 V 2.706656 4.236200 170 V 2.726971 4.238458 171 V 2.777136 4.474584 172 V 2.821731 4.340462 173 V 2.825681 4.374270 174 V 2.868957 4.647970 175 V 2.898676 4.626143 176 V 2.926779 4.663700 177 V 2.990719 4.591556 178 V 3.155946 5.126530 179 V 4.018657 10.853928 180 V 4.174555 10.154308 181 V 4.213964 10.609860 182 V 4.268065 10.215062 183 V 4.274134 10.388644 184 V 4.414562 10.638129 185 V 4.428032 10.558983 186 V 4.560065 10.554833 187 V 4.564671 10.637058 188 V 4.712799 11.132488 189 V 5.031561 12.107940 Total kinetic energy from orbitals= 4.960157403396D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.986 Approx polarizability: 131.482 0.000 142.569 10.746 0.000 114.203 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 --- -9.1038 -1.7469 -0.0005 -0.0002 0.0005 6.7389 Low frequencies --- 109.3074 159.6490 236.6391 Diagonal vibrational polarizability: 12.0931495 3.4688082 9.7918794 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 -- 109.3056 159.6470 236.6384 Red. masses -- 5.2675 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8244 4.4609 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 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 10 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 11 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 12 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 13 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 14 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 15 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 16 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 17 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 18 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 19 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 20 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 21 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 22 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 23 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 4 5 6 A A A Frequencies -- 250.3975 349.9555 366.8625 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3643 0.0508 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 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 10 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 11 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 12 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 13 1 0.39 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 14 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 15 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 16 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 17 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 18 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 19 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 20 1 0.00 -0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 21 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 22 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 23 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 7 8 9 A A A Frequencies -- 397.2793 489.1167 584.4424 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4112 1.9178 0.3601 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 1 0.02 -0.04 0.05 0.22 0.03 0.00 -0.09 0.10 0.12 10 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 -0.12 11 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 12 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 13 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 14 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 15 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 16 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 17 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 -0.09 0.03 0.00 18 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 -0.10 0.04 0.00 19 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 20 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 21 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 22 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 23 8 0.08 0.09 0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 10 11 12 A A A Frequencies -- 621.1106 638.8542 717.0278 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3723 4.0470 37.2628 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 1 -0.02 0.03 0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 10 1 0.02 0.03 -0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 11 6 -0.01 -0.11 -0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 12 1 -0.07 -0.04 -0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 13 1 -0.07 -0.09 -0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 14 6 0.01 -0.11 0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 15 1 0.07 -0.04 0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 16 1 0.07 -0.09 0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 17 6 0.05 0.05 -0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 18 1 0.20 -0.07 -0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 19 6 0.00 -0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 20 1 0.00 -0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 21 1 0.00 -0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 22 8 -0.04 0.02 -0.02 -0.02 0.00 0.03 0.01 0.01 0.01 23 8 0.04 0.02 0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 743.9981 793.4597 797.3707 Red. masses -- 9.8950 5.1447 3.9113 Frc consts -- 3.2271 1.9084 1.4652 IR Inten -- 0.2185 5.1107 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 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 0.20 -0.20 0.04 10 1 0.16 0.04 -0.07 0.22 0.11 -0.06 0.20 0.20 0.04 11 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 0.03 -0.08 -0.16 12 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 -0.07 0.02 -0.06 13 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 -0.08 -0.13 -0.28 14 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.16 15 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 -0.07 -0.02 -0.06 16 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 -0.08 0.13 -0.28 17 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 -0.03 -0.11 0.18 18 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 -0.17 -0.25 0.13 19 6 0.18 0.00 0.16 0.00 -0.04 0.00 -0.05 0.00 -0.04 20 1 0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 21 1 0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 22 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.03 23 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.03 16 17 18 A A A Frequencies -- 832.7673 835.2462 870.3130 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4245 4.5309 7.1577 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 1 0.00 0.05 -0.07 0.03 0.11 -0.13 0.19 0.02 -0.38 10 1 0.00 -0.05 -0.07 -0.03 0.11 0.13 0.19 -0.02 -0.38 11 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 12 1 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.05 13 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 14 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 15 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.05 16 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 17 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 18 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 21 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 22 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 23 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 19 20 21 A A A Frequencies -- 952.4170 962.5323 964.1259 Red. masses -- 2.2594 2.4479 1.3995 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9636 0.2372 0.0042 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 1 0.25 0.05 -0.02 -0.41 -0.12 -0.24 0.10 0.00 0.05 10 1 -0.25 0.05 0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.05 11 6 0.05 -0.01 -0.02 0.01 0.08 0.01 0.04 0.01 -0.02 12 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 13 1 -0.04 0.00 -0.17 -0.09 -0.07 -0.04 -0.05 0.02 -0.15 14 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 15 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 16 1 0.04 0.00 0.17 -0.09 0.07 -0.04 0.05 0.02 0.15 17 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 18 1 0.07 0.18 0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 19 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 20 1 0.00 0.08 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 21 1 0.00 0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 23 8 0.01 -0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.5893 999.4914 1025.1723 Red. masses -- 2.7317 4.8964 4.5445 Frc consts -- 1.5698 2.8819 2.8140 IR Inten -- 37.0460 16.5845 10.8206 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 0.33 -0.06 0.10 0.30 -0.20 -0.07 9 1 -0.20 0.08 -0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 10 1 0.20 0.08 0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 11 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 12 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 13 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 14 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 15 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 16 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 17 6 0.09 -0.05 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 18 1 0.27 -0.01 0.06 0.34 0.06 0.10 -0.30 -0.20 0.07 19 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 20 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 21 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 22 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 23 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 25 26 27 A A A Frequencies -- 1029.8073 1052.1507 1066.6693 Red. masses -- 2.4747 2.1470 3.1894 Frc consts -- 1.5463 1.4003 2.1381 IR Inten -- 8.0644 1.0823 11.8197 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 1 0.04 -0.04 0.00 0.02 0.06 0.54 -0.35 -0.01 0.01 10 1 0.04 0.04 0.00 -0.02 0.06 -0.54 0.35 -0.01 -0.01 11 6 -0.01 0.18 -0.06 -0.02 0.02 -0.07 0.12 0.00 -0.01 12 1 0.03 0.15 -0.10 -0.02 0.11 -0.14 -0.07 0.08 0.30 13 1 0.01 0.36 -0.14 0.01 0.12 -0.09 -0.12 -0.06 -0.33 14 6 -0.01 -0.18 -0.06 0.02 0.02 0.07 -0.12 0.00 0.01 15 1 0.03 -0.15 -0.10 0.02 0.11 0.14 0.07 0.08 -0.30 16 1 0.01 -0.36 -0.14 -0.01 0.12 0.09 0.12 -0.06 0.33 17 6 -0.05 0.10 0.01 0.07 -0.05 -0.07 -0.16 -0.05 -0.07 18 1 -0.12 0.41 0.13 0.09 -0.17 -0.12 0.02 -0.05 -0.06 19 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 20 1 0.04 0.00 0.01 0.00 0.07 0.00 0.00 -0.10 0.00 21 1 -0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 22 8 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 -0.05 -0.07 23 8 0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 -0.05 0.07 28 29 30 A A A Frequencies -- 1092.5896 1117.5016 1138.1659 Red. masses -- 2.8446 2.7901 2.1713 Frc consts -- 2.0007 2.0529 1.6573 IR Inten -- 24.3501 12.6011 130.2923 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 1 0.26 0.04 0.24 0.40 0.00 -0.04 -0.29 0.01 0.15 10 1 0.26 -0.04 0.24 -0.40 0.00 0.04 -0.29 -0.01 0.15 11 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 -0.01 12 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 0.01 -0.06 0.06 13 1 -0.02 -0.11 0.08 0.10 0.12 0.27 0.02 0.14 -0.07 14 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 -0.01 15 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 0.01 0.06 0.06 16 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 0.02 -0.14 -0.07 17 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 0.08 0.04 0.02 18 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 0.02 -0.27 -0.11 19 6 0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.19 20 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 0.21 21 1 0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 -0.24 22 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 -0.09 -0.03 -0.09 23 8 -0.04 0.02 0.00 0.07 -0.04 0.05 -0.09 0.03 -0.09 31 32 33 A A A Frequencies -- 1155.0868 1169.3513 1191.2081 Red. masses -- 1.2973 1.0812 2.0010 Frc consts -- 1.0198 0.8711 1.6729 IR Inten -- 26.5173 8.3640 110.9877 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 1 0.24 -0.02 -0.02 -0.15 -0.02 0.32 0.00 -0.01 -0.09 10 1 0.24 0.02 -0.02 -0.15 0.02 0.32 0.00 0.01 -0.09 11 6 0.00 -0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 12 1 -0.01 0.11 -0.08 0.01 0.01 0.02 0.00 -0.04 0.04 13 1 0.00 -0.05 0.04 -0.01 0.34 -0.25 0.01 -0.04 0.04 14 6 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 15 1 -0.01 -0.11 -0.08 0.01 -0.01 0.02 0.00 0.04 0.04 16 1 0.00 0.05 0.04 -0.01 -0.34 -0.25 0.01 0.04 0.04 17 6 0.02 0.04 0.03 -0.02 0.01 0.00 0.05 0.05 0.03 18 1 -0.04 0.23 0.11 0.07 -0.23 -0.10 -0.07 0.18 0.08 19 6 -0.02 0.00 0.09 0.01 0.00 -0.03 0.21 0.00 -0.04 20 1 0.29 0.00 0.12 -0.09 0.00 -0.04 -0.49 0.00 -0.13 21 1 -0.11 0.00 -0.26 0.04 0.00 0.09 0.36 0.00 0.62 22 8 -0.02 -0.01 -0.04 0.01 0.01 0.01 -0.11 0.00 -0.02 23 8 -0.02 0.01 -0.04 0.01 -0.01 0.01 -0.11 0.00 -0.02 34 35 36 A A A Frequencies -- 1208.3864 1219.2561 1268.6858 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3829 0.0095 0.1984 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 1 0.20 0.03 0.31 0.00 0.00 -0.04 0.34 0.01 -0.06 10 1 0.20 -0.03 0.31 0.00 0.00 0.04 -0.34 0.01 0.06 11 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 12 1 -0.02 0.40 -0.34 0.00 0.00 0.01 -0.04 0.40 -0.13 13 1 -0.01 -0.02 0.05 0.01 -0.01 0.01 -0.04 -0.39 0.10 14 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 15 1 -0.02 -0.40 -0.34 0.00 0.00 -0.01 0.04 0.40 0.13 16 1 -0.01 0.02 0.05 -0.01 -0.01 -0.01 0.04 -0.39 -0.10 17 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 18 1 0.06 -0.05 -0.02 -0.02 0.07 0.03 0.05 0.15 0.03 19 6 0.02 0.00 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 20 1 -0.06 0.00 -0.02 0.00 0.69 0.00 0.00 -0.01 0.00 21 1 0.03 0.00 0.05 0.00 -0.71 0.00 0.00 0.03 0.00 22 8 0.00 0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1731 1303.4493 1326.1218 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0143 0.5971 0.2786 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 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 -0.33 -0.02 -0.14 10 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 0.33 -0.02 0.14 11 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 12 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 -0.01 0.23 -0.15 13 1 0.03 -0.30 0.31 0.03 -0.10 0.05 0.00 -0.21 0.11 14 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 15 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 0.01 0.23 0.15 16 1 0.03 0.30 0.31 -0.03 -0.10 -0.05 0.00 -0.21 -0.11 17 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 18 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 -0.33 -0.26 -0.09 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 20 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 22 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 23 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 40 41 42 A A A Frequencies -- 1338.2102 1348.1801 1372.8868 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 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 1 -0.34 0.00 0.04 0.14 0.00 -0.35 -0.47 0.04 0.00 10 1 0.34 0.00 -0.04 -0.14 0.00 0.35 -0.47 -0.04 0.00 11 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 -0.05 0.02 12 1 0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 0.19 -0.20 13 1 -0.02 0.05 -0.05 -0.03 0.37 -0.29 0.00 0.08 -0.06 14 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 0.05 0.02 15 1 -0.01 0.15 0.12 0.00 0.18 0.17 -0.01 -0.19 -0.20 16 1 0.02 0.05 0.05 0.03 0.37 0.29 0.00 -0.08 -0.06 17 6 -0.01 -0.07 -0.03 0.01 0.03 0.01 0.00 -0.12 0.00 18 1 0.13 0.43 0.17 0.07 -0.14 -0.06 0.06 0.34 0.19 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 21 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 -0.04 22 8 0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 23 8 -0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 0.02 -0.01 43 44 45 A A A Frequencies -- 1379.6299 1394.4734 1397.2948 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2743 0.2831 1.3805 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 1 -0.03 -0.03 0.21 0.12 0.00 0.19 -0.08 0.01 0.43 10 1 -0.03 0.03 0.21 -0.12 0.00 -0.19 -0.08 -0.01 0.43 11 6 -0.01 0.06 -0.02 0.01 0.01 0.01 0.00 0.06 -0.01 12 1 0.01 -0.13 0.10 0.01 -0.10 0.10 -0.01 -0.14 0.19 13 1 0.02 -0.20 0.21 -0.02 0.08 -0.07 0.03 -0.11 0.15 14 6 -0.01 -0.06 -0.02 -0.01 0.01 -0.01 0.00 -0.06 -0.01 15 1 0.01 0.13 0.10 -0.01 -0.10 -0.10 -0.01 0.14 0.19 16 1 0.02 0.20 0.21 0.02 0.08 0.07 0.03 0.11 0.15 17 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 0.03 -0.05 0.00 18 1 0.57 0.06 0.04 -0.51 0.13 0.05 -0.42 0.14 0.09 19 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.17 0.00 -0.01 0.00 0.00 21 1 0.02 0.00 0.03 0.00 0.20 0.00 -0.02 0.00 -0.04 22 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 0.01 0.00 0.01 23 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1410.5433 1458.0945 1523.1325 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5754 9.2595 1.1220 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 1 -0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 10 1 0.05 0.05 0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 11 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 12 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 0.27 0.32 13 1 -0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 0.24 0.28 14 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 15 1 0.01 0.16 0.11 0.00 -0.01 0.00 0.29 0.27 -0.32 16 1 0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 0.24 -0.28 17 6 0.05 -0.04 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 18 1 -0.35 0.20 0.07 0.18 0.08 0.03 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 21 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 22 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9176 1590.5918 1688.6077 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4809 4.9310 1.0688 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 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 0.13 10 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 0.13 11 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 12 1 0.29 -0.26 -0.31 -0.05 0.05 0.04 0.04 -0.01 -0.06 13 1 -0.32 -0.24 -0.27 0.05 0.03 0.04 -0.04 0.00 -0.05 14 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 0.01 0.01 15 1 0.29 0.26 -0.31 -0.05 -0.05 0.04 0.04 0.01 -0.06 16 1 -0.32 0.24 -0.27 0.05 -0.03 0.04 -0.04 0.00 -0.05 17 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 18 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 19 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 20 1 0.11 0.00 0.02 0.70 0.00 0.07 0.00 0.00 0.00 21 1 0.02 0.00 0.11 0.13 0.00 0.67 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3974 3066.3910 3068.2601 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8194 16.5039 90.0561 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 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 10 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 11 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 12 1 -0.01 0.00 -0.01 0.40 0.16 0.19 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.02 -0.01 -0.01 14 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.02 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 19 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 20 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 21 1 0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4944 3076.0725 3087.0945 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7475 33.7085 75.0219 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 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 10 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 11 6 0.00 0.00 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 12 1 -0.06 -0.02 -0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 13 1 0.06 -0.03 -0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 14 6 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 15 1 0.06 -0.02 0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 16 1 -0.06 -0.03 0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 18 1 -0.01 0.26 -0.64 0.00 -0.02 0.04 0.01 -0.24 0.57 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 21 1 0.00 0.00 0.00 -0.05 0.00 0.01 -0.14 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.8745 3099.6156 3100.3874 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2335 0.1994 5.4804 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 1 -0.02 0.68 -0.01 0.00 -0.03 0.00 -0.02 0.61 -0.01 10 1 0.02 0.68 0.01 0.00 -0.03 0.00 -0.02 -0.61 -0.01 11 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 12 1 0.08 0.03 0.04 0.43 0.18 0.22 0.11 0.04 0.05 13 1 -0.05 0.02 0.03 0.37 -0.17 -0.26 -0.09 0.04 0.06 14 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 15 1 -0.08 0.03 -0.04 -0.43 0.18 -0.22 0.11 -0.04 0.05 16 1 0.05 0.02 -0.03 -0.37 -0.17 0.26 -0.09 -0.04 0.06 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 18 1 0.00 0.05 -0.13 0.00 0.00 0.01 0.00 0.12 -0.29 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0290 3183.2206 3205.5113 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4640 8.3748 31.6061 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 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 10 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 11 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.209581528.162751667.69558 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): 2.01150 1.18099 1.08218 Zero-point vibrational energy 525834.3 (Joules/Mol) 125.67742 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.27 229.70 340.47 360.27 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.18 1370.31 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.70 1571.99 1607.83 1637.56 1661.91 1682.43 1713.88 1738.60 1754.24 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.28 1984.98 2006.33 2010.39 2029.45 2097.87 2191.45 2217.03 2288.50 2429.53 4291.00 4411.85 4414.54 4422.07 4425.78 4441.63 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167559 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.786 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 17.603 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.554 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 0.848289D-77 -77.071456 -177.463586 Total V=0 0.112363D+16 15.050623 34.655339 Vib (Bot) 0.212583D-90 -90.672472 -208.781082 Vib (Bot) 1 0.187403D+01 0.272776 0.628091 Vib (Bot) 2 0.126647D+01 0.102594 0.236231 Vib (Bot) 3 0.829871D+00 -0.080989 -0.186484 Vib (Bot) 4 0.779301D+00 -0.108295 -0.249358 Vib (Bot) 5 0.527224D+00 -0.278005 -0.640130 Vib (Bot) 6 0.497320D+00 -0.303364 -0.698523 Vib (Bot) 7 0.449534D+00 -0.347237 -0.799544 Vib (Bot) 8 0.339252D+00 -0.469478 -1.081013 Vib (Bot) 9 0.259570D+00 -0.585746 -1.348729 Vib (V=0) 0.281583D+02 1.449607 3.337843 Vib (V=0) 1 0.243958D+01 0.387316 0.891828 Vib (V=0) 2 0.186159D+01 0.269885 0.621433 Vib (V=0) 3 0.146886D+01 0.166980 0.384486 Vib (V=0) 4 0.142591D+01 0.154092 0.354810 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120521D+01 0.081064 0.186657 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099147 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733437 13.201726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069362 0.000046309 0.000038281 2 6 0.000070994 -0.000032869 -0.000026999 3 6 0.000072279 0.000032695 -0.000026533 4 6 -0.000069746 -0.000046462 0.000038474 5 1 -0.000000634 0.000008777 -0.000004507 6 1 -0.000000627 -0.000008728 -0.000004565 7 6 -0.000052572 0.000087970 -0.000019422 8 1 -0.000019500 -0.000013819 0.000027517 9 1 -0.000000331 0.000013223 0.000003719 10 1 -0.000000121 -0.000013155 0.000003833 11 6 0.000002655 0.000059410 0.000021999 12 1 0.000043213 -0.000008822 -0.000010023 13 1 -0.000010345 -0.000010719 0.000020327 14 6 0.000002756 -0.000059391 0.000022080 15 1 0.000043277 0.000008658 -0.000009899 16 1 -0.000010251 0.000010815 0.000020183 17 6 -0.000053779 -0.000087801 -0.000019885 18 1 -0.000019375 0.000013829 0.000027535 19 6 -0.000226707 0.000000706 0.000206967 20 1 0.000059387 -0.000000014 -0.000115759 21 1 0.000093622 0.000000055 -0.000026342 22 8 0.000072178 0.000088768 -0.000083421 23 8 0.000072988 -0.000089436 -0.000083559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226707 RMS 0.000057766 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109425 RMS 0.000024736 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 --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 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 --- 0.10742 0.11118 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32072 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= 71.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051867 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -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 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R9 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R10 2.93124 0.00005 0.00000 0.00021 0.00021 2.93146 R11 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R12 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R13 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R14 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R15 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R16 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R17 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R18 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R19 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R20 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R21 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R22 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R23 2.07300 -0.00008 0.00000 -0.00037 -0.00037 2.07262 R24 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R25 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 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 0.00002 0.00002 2.16225 A4 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A5 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A7 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A8 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A9 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A10 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A11 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A12 1.85621 0.00000 0.00000 -0.00011 -0.00011 1.85611 A13 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A14 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A15 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A16 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A17 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A18 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A19 1.91032 0.00001 0.00000 -0.00003 -0.00003 1.91030 A20 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A21 1.98785 0.00001 0.00000 0.00040 0.00040 1.98825 A22 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A23 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A24 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A25 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A26 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A27 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A28 1.86676 -0.00001 0.00000 -0.00030 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 16:40:06 2018.