Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6276. 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 08-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_m olecule_B3LYP_fresh_transitionstate2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.08121 -0.77875 -0.69008 C 1.01798 -1.34818 0.23798 C 1.01744 1.34811 0.23799 C 2.08098 0.77909 -0.68999 H 3.06358 -1.14338 -0.36143 H 1.9407 -1.17169 -1.70562 H 3.06318 1.14398 -0.36115 H 1.94049 1.1721 -1.70551 C 0.81483 -0.688 1.48661 H 0.49359 -1.25005 2.36065 C 0.81462 0.68781 1.48666 H 0.49322 1.24972 2.36073 H 0.91646 2.43239 0.21687 H 0.91717 -2.43247 0.21671 C -0.70635 0.7206 -0.8673 H -0.49893 1.28656 -1.77163 C -0.70643 -0.7205 -0.86755 H -0.49882 -1.2863 -1.77193 C -2.45922 -0.00013 0.37831 H -2.29281 -0.00032 1.46302 H -3.53404 -0.0001 0.1574 O -1.85839 -1.14456 -0.21105 O -1.85838 1.14447 -0.21069 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5218 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5578 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0982 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0979 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.427 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.1424 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5219 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.427 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0892 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.1417 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0982 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0979 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0877 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3758 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0868 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4411 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.3921 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0868 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.3921 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0974 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.0973 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4206 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 111.9649 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.5558 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.9218 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.3987 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.9729 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.8105 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 117.385 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.1666 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 97.9337 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 117.6773 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 101.6189 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 101.9523 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 117.3799 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 115.1625 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 97.9458 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 117.6731 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 101.6317 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 101.9494 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 111.9646 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.3995 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.9724 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 108.5549 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.9217 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.8115 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 120.4064 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 117.5619 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 121.1095 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 117.5593 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 120.4073 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 121.1103 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 97.079 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.0452 calculate D2E/DX2 analytically ! ! A33 A(3,15,23) 109.4773 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 121.3735 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 113.0703 calculate D2E/DX2 analytically ! ! A36 A(17,15,23) 107.7291 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.0289 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 97.0725 calculate D2E/DX2 analytically ! ! A39 A(2,17,22) 109.4789 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 121.3826 calculate D2E/DX2 analytically ! ! A41 A(15,17,22) 107.7334 calculate D2E/DX2 analytically ! ! A42 A(18,17,22) 113.0745 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 110.3368 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 110.2301 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 110.2326 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 109.3163 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 109.3173 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 107.3493 calculate D2E/DX2 analytically ! ! A49 A(17,22,19) 107.4721 calculate D2E/DX2 analytically ! ! A50 A(15,23,19) 107.4726 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -39.5711 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 175.2068 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 67.9588 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 81.3032 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -63.9189 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -171.1669 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -163.3974 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 51.3805 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -55.8675 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0081 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.3759 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -123.2423 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.3929 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0089 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.3729 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 123.2268 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.3892 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0074 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -149.0744 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 41.7931 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) -4.7331 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) -173.8656 calculate D2E/DX2 analytically ! ! D23 D(17,2,9,10) 105.546 calculate D2E/DX2 analytically ! ! D24 D(17,2,9,11) -63.5865 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -64.0413 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,18) 61.8892 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,22) 179.4568 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,15) 56.143 calculate D2E/DX2 analytically ! ! D29 D(9,2,17,18) -177.9265 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,22) -60.359 calculate D2E/DX2 analytically ! ! D31 D(14,2,17,15) 178.0297 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,18) -56.0397 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,22) 61.5278 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 39.5861 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -81.2885 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 163.4114 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -175.2143 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 63.9112 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -51.3889 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -67.9643 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 171.1611 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 55.8611 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -41.8058 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 149.0674 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) 173.8758 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) 4.7491 calculate D2E/DX2 analytically ! ! D47 D(15,3,11,9) 63.5938 calculate D2E/DX2 analytically ! ! D48 D(15,3,11,12) -105.5329 calculate D2E/DX2 analytically ! ! D49 D(4,3,15,16) -61.8891 calculate D2E/DX2 analytically ! ! D50 D(4,3,15,17) 64.0406 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,23) -179.4544 calculate D2E/DX2 analytically ! ! D52 D(11,3,15,16) 177.9246 calculate D2E/DX2 analytically ! ! D53 D(11,3,15,17) -56.1458 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,23) 60.3592 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,16) 56.0386 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,17) -178.0318 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,23) -61.5268 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0064 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 169.0525 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,3) -169.0455 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) 0.0006 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0005 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -109.7341 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,22) 117.652 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 109.751 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0164 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,22) -132.5975 calculate D2E/DX2 analytically ! ! D68 D(23,15,17,2) -117.6555 calculate D2E/DX2 analytically ! ! D69 D(23,15,17,18) 132.6099 calculate D2E/DX2 analytically ! ! D70 D(23,15,17,22) -0.004 calculate D2E/DX2 analytically ! ! D71 D(3,15,23,19) -106.9656 calculate D2E/DX2 analytically ! ! D72 D(16,15,23,19) 146.0135 calculate D2E/DX2 analytically ! ! D73 D(17,15,23,19) 9.1059 calculate D2E/DX2 analytically ! ! D74 D(2,17,22,19) 106.9559 calculate D2E/DX2 analytically ! ! D75 D(15,17,22,19) -9.0994 calculate D2E/DX2 analytically ! ! D76 D(18,17,22,19) -146.0281 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,17) -105.3481 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,17) 133.2086 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,17) 14.7357 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,15) 105.344 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,15) -133.2106 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,15) -14.7382 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081207 -0.778749 -0.690082 2 6 0 1.017979 -1.348184 0.237975 3 6 0 1.017438 1.348107 0.237991 4 6 0 2.080979 0.779088 -0.689994 5 1 0 3.063580 -1.143376 -0.361427 6 1 0 1.940701 -1.171694 -1.705623 7 1 0 3.063185 1.143978 -0.361149 8 1 0 1.940489 1.172098 -1.705514 9 6 0 0.814830 -0.687997 1.486610 10 1 0 0.493591 -1.250054 2.360647 11 6 0 0.814620 0.687811 1.486660 12 1 0 0.493222 1.249717 2.360731 13 1 0 0.916455 2.432385 0.216874 14 1 0 0.917171 -2.432470 0.216705 15 6 0 -0.706351 0.720601 -0.867299 16 1 0 -0.498925 1.286556 -1.771631 17 6 0 -0.706426 -0.720499 -0.867552 18 1 0 -0.498822 -1.286300 -1.771927 19 6 0 -2.459220 -0.000125 0.378314 20 1 0 -2.292805 -0.000321 1.463024 21 1 0 -3.534038 -0.000096 0.157401 22 8 0 -1.858385 -1.144561 -0.211047 23 8 0 -1.858382 1.144468 -0.210685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521841 0.000000 3 C 2.552732 2.696291 0.000000 4 C 1.557837 2.552720 1.521860 0.000000 5 H 1.098191 2.141428 3.279251 2.183879 0.000000 6 H 1.097940 2.158735 3.313525 2.203799 1.751720 7 H 2.183886 3.279129 2.141429 1.098186 2.287354 8 H 2.203794 3.313608 2.158753 1.097941 2.903330 9 C 2.519908 1.426957 2.397044 2.914288 2.946097 10 H 3.471253 2.188687 3.395663 3.992947 3.745118 11 C 2.914318 2.397049 1.426990 2.519885 3.438967 12 H 3.992973 3.395667 2.188723 3.471223 4.443397 13 H 3.534204 3.781991 1.089175 2.216284 4.210777 14 H 2.216311 1.089170 3.781966 3.534212 2.569644 15 C 3.170163 2.911154 2.141700 2.793576 4.235882 16 H 3.477400 3.644361 2.518278 2.843126 4.537035 17 C 2.793884 2.142370 2.910853 3.170160 3.827262 18 H 2.843334 2.518774 3.644025 3.477324 3.834142 19 C 4.728975 3.732006 3.731564 4.728833 5.688195 20 H 4.936983 3.778726 3.778448 4.936897 5.772872 21 H 5.731972 4.748125 4.747639 5.731808 6.716013 22 O 3.985433 2.918313 3.832152 4.410035 4.924262 23 O 4.410096 3.832501 2.917725 3.985198 5.429794 6 7 8 9 10 6 H 0.000000 7 H 2.903432 0.000000 8 H 2.343792 1.751729 0.000000 9 C 3.419342 3.438815 3.862217 0.000000 10 H 4.316807 4.443239 4.949141 1.087678 0.000000 11 C 3.862187 2.945935 3.419370 1.375808 2.149938 12 H 4.949107 3.744933 4.316822 2.149943 2.499771 13 H 4.211230 2.569543 2.516455 3.370362 4.281931 14 H 2.516449 4.210733 4.211296 2.160166 2.484757 15 C 3.360127 3.826857 2.812866 3.136722 3.967742 16 H 3.463975 3.833851 2.442993 4.030006 4.949263 17 C 2.813045 4.235881 3.360099 2.803097 3.484500 18 H 2.443113 4.537008 3.463866 3.563946 4.250219 19 C 5.007462 5.687946 5.007383 3.524328 3.769756 20 H 5.416181 5.772665 5.416177 3.182900 3.183012 21 H 5.900531 6.715739 5.900418 4.599202 4.757992 22 O 4.082591 5.429714 4.693803 3.199464 3.486622 23 O 4.693877 4.923867 4.082487 3.658524 4.228151 11 12 13 14 15 11 C 0.000000 12 H 1.087674 0.000000 13 H 2.160154 2.484744 0.000000 14 H 3.370379 4.281948 4.864855 0.000000 15 C 2.802776 3.484124 2.595984 3.708469 0.000000 16 H 3.563756 4.249956 2.696364 4.448591 1.086806 17 C 3.136755 3.967709 3.708153 2.596637 1.441100 18 H 4.029967 4.949181 4.448253 2.696924 2.211125 19 C 3.524162 3.769482 4.163934 4.164425 2.267939 20 H 3.182793 3.182832 4.215483 4.215757 2.909806 21 H 4.599019 4.757680 5.072217 5.072792 3.092770 22 O 3.658518 4.228080 4.547240 3.089562 2.288379 23 O 3.199134 3.486158 3.088893 4.547619 1.392114 16 17 18 19 20 16 H 0.000000 17 C 2.211037 0.000000 18 H 2.572856 1.086795 0.000000 19 C 3.181284 2.267908 3.181343 0.000000 20 H 3.916255 2.909783 3.916251 1.097401 0.000000 21 H 3.819496 3.092717 3.819576 1.097286 1.801475 22 O 3.192786 1.392062 2.074813 1.420592 2.073769 23 O 2.074817 2.288357 3.192885 1.420570 2.073781 21 22 23 21 H 0.000000 22 O 2.062369 0.000000 23 O 2.062362 2.289029 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 -2.081207 0.778749 -0.690082 2 6 0 -1.017979 1.348184 0.237975 3 6 0 -1.017438 -1.348107 0.237991 4 6 0 -2.080979 -0.779088 -0.689994 5 1 0 -3.063580 1.143376 -0.361427 6 1 0 -1.940701 1.171694 -1.705623 7 1 0 -3.063185 -1.143978 -0.361149 8 1 0 -1.940489 -1.172098 -1.705514 9 6 0 -0.814830 0.687997 1.486610 10 1 0 -0.493591 1.250054 2.360647 11 6 0 -0.814620 -0.687811 1.486660 12 1 0 -0.493222 -1.249717 2.360731 13 1 0 -0.916455 -2.432385 0.216874 14 1 0 -0.917171 2.432470 0.216705 15 6 0 0.706351 -0.720601 -0.867299 16 1 0 0.498925 -1.286556 -1.771631 17 6 0 0.706426 0.720499 -0.867552 18 1 0 0.498822 1.286300 -1.771927 19 6 0 2.459220 0.000125 0.378314 20 1 0 2.292805 0.000321 1.463024 21 1 0 3.534038 0.000096 0.157401 22 8 0 1.858385 1.144561 -0.211047 23 8 0 1.858382 -1.144468 -0.210685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9403543 1.0115848 0.9453935 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.932911303376 1.471621893737 -1.304065827916 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 -3.932911303376 1.471621893737 -1.304065827916 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 -3.932911303376 1.471621893737 -1.304065827916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.932911303376 1.471621893737 -1.304065827916 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.923701668722 2.547698284969 0.449707737792 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 -1.923701668722 2.547698284969 0.449707737792 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 -1.923701668722 2.547698284969 0.449707737792 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.923701668722 2.547698284969 0.449707737792 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.922678843148 -2.547553279499 0.449737973410 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 -1.922678843148 -2.547553279499 0.449737973410 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 -1.922678843148 -2.547553279499 0.449737973410 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.922678843148 -2.547553279499 0.449737973410 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.932480166330 -1.472263395898 -1.303899532016 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 -3.932480166330 -1.472263395898 -1.303899532016 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 -3.932480166330 -1.472263395898 -1.303899532016 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.932480166330 -1.472263395898 -1.303899532016 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.789327299135 2.160666888148 -0.682997885712 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 -5.789327299135 2.160666888148 -0.682997885712 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -3.667393513847 2.214180354232 -3.223160194633 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 -3.667393513847 2.214180354232 -3.223160194633 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -5.788580446943 -2.161805740742 -0.682472541847 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -5.788580446943 -2.161805740742 -0.682472541847 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -3.666992471412 -2.214944638178 -3.222954214484 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -3.666992471412 -2.214944638178 -3.222954214484 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.539805576110 1.300125694924 2.809285927727 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.539805576110 1.300125694924 2.809285927727 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.539805576110 1.300125694924 2.809285927727 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.539805576110 1.300125694924 2.809285927727 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.932751943745 2.362259553628 4.460976487736 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 -0.932751943745 2.362259553628 4.460976487736 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -1.539408486791 -1.299774636472 2.809380414034 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 -1.539408486791 -1.299774636472 2.809380414034 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 -1.539408486791 -1.299774636472 2.809380414034 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -1.539408486791 -1.299774636472 2.809380414034 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.932054186323 -2.361623031236 4.461135224731 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 -0.932054186323 -2.361623031236 4.461135224731 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.731848434543 -4.596541733295 0.409832626662 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 -1.731848434543 -4.596541733295 0.409832626662 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.733202351247 4.596701892776 0.409513262945 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.733202351247 4.596701892776 0.409513262945 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.334810165153 -1.361738483495 -1.638957424008 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 1.334810165153 -1.361738483495 -1.638957424008 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 1.334810165153 -1.361738483495 -1.638957424008 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.334810165153 -1.361738483495 -1.638957424008 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.942831933850 -2.431238474246 -3.347897237212 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.942831933850 -2.431238474246 -3.347897237212 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.334951636068 1.361545846620 -1.639435524719 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 1.334951636068 1.361545846620 -1.639435524719 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 1.334951636068 1.361545846620 -1.639435524719 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.334951636068 1.361545846620 -1.639435524719 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.942636830468 2.430754745087 -3.348456596148 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 0.942636830468 2.430754745087 -3.348456596148 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.647252392674 0.000236587834 0.714910013555 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 4.647252392674 0.000236587834 0.714910013555 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 4.647252392674 0.000236587834 0.714910013555 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.647252392674 0.000236587834 0.714910013555 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 4.332773618235 0.000606944300 2.764714847157 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 4.332773618235 0.000606944300 2.764714847157 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.678364055375 0.000181978607 0.297444944360 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 6.678364055375 0.000181978607 0.297444944360 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.511838586301 2.162907096654 -0.398820869849 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 3.511838586301 2.162907096654 -0.398820869849 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 3.511838586301 2.162907096654 -0.398820869849 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.511838586301 2.162907096654 -0.398820869849 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.511833327793 -2.162730823579 -0.398136788989 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 3.511833327793 -2.162730823579 -0.398136788989 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 3.511833327793 -2.162730823579 -0.398136788989 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.511833327793 -2.162730823579 -0.398136788989 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 650.4482421904 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.20D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.498731490 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-01 1.42D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 8.35D-03 2.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.72D-05 1.15D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-07 4.56D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-10 1.25D-06. 62 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-13 4.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16908 -19.16906 -10.28521 -10.24659 -10.24619 Alpha occ. eigenvalues -- -10.19246 -10.19244 -10.18504 -10.18486 -10.17177 Alpha occ. eigenvalues -- -10.17113 -1.10144 -1.00809 -0.83241 -0.76068 Alpha occ. eigenvalues -- -0.73709 -0.72702 -0.63798 -0.61108 -0.60082 Alpha occ. eigenvalues -- -0.58917 -0.52725 -0.50130 -0.49380 -0.47577 Alpha occ. eigenvalues -- -0.45763 -0.44489 -0.42769 -0.40503 -0.39397 Alpha occ. eigenvalues -- -0.39138 -0.38471 -0.36795 -0.35003 -0.34237 Alpha occ. eigenvalues -- -0.33533 -0.31927 -0.31715 -0.27938 -0.20639 Alpha occ. eigenvalues -- -0.19175 Alpha virt. eigenvalues -- 0.00800 0.01010 0.08184 0.10881 0.11271 Alpha virt. eigenvalues -- 0.11899 0.13015 0.13949 0.14243 0.15207 Alpha virt. eigenvalues -- 0.16905 0.17053 0.17689 0.18388 0.19790 Alpha virt. eigenvalues -- 0.19980 0.20939 0.23369 0.24548 0.24767 Alpha virt. eigenvalues -- 0.28778 0.31098 0.31602 0.35094 0.42449 Alpha virt. eigenvalues -- 0.45262 0.48176 0.49172 0.50745 0.52355 Alpha virt. eigenvalues -- 0.53597 0.53788 0.56337 0.57536 0.57870 Alpha virt. eigenvalues -- 0.58632 0.60327 0.61146 0.64224 0.64945 Alpha virt. eigenvalues -- 0.67965 0.70722 0.72687 0.73440 0.75810 Alpha virt. eigenvalues -- 0.78766 0.80223 0.80579 0.83616 0.84038 Alpha virt. eigenvalues -- 0.84504 0.85116 0.85820 0.86021 0.86853 Alpha virt. eigenvalues -- 0.88209 0.88572 0.88845 0.89700 0.92774 Alpha virt. eigenvalues -- 0.94988 0.95464 0.96549 1.00838 1.02934 Alpha virt. eigenvalues -- 1.03065 1.06451 1.11642 1.12105 1.15199 Alpha virt. eigenvalues -- 1.16038 1.21305 1.22224 1.22583 1.24355 Alpha virt. eigenvalues -- 1.28987 1.36453 1.42358 1.44747 1.47288 Alpha virt. eigenvalues -- 1.47501 1.49584 1.54002 1.54661 1.61026 Alpha virt. eigenvalues -- 1.61059 1.68942 1.70793 1.73617 1.76390 Alpha virt. eigenvalues -- 1.76755 1.76849 1.85365 1.85919 1.86680 Alpha virt. eigenvalues -- 1.91950 1.94301 1.96876 1.97788 1.98503 Alpha virt. eigenvalues -- 1.99226 2.01587 2.02685 2.05023 2.08894 Alpha virt. eigenvalues -- 2.12481 2.13950 2.16829 2.17245 2.25962 Alpha virt. eigenvalues -- 2.26196 2.27877 2.28191 2.29720 2.33617 Alpha virt. eigenvalues -- 2.36961 2.39840 2.42064 2.45309 2.45796 Alpha virt. eigenvalues -- 2.47935 2.51811 2.54597 2.56996 2.59661 Alpha virt. eigenvalues -- 2.61918 2.66334 2.67558 2.68606 2.73592 Alpha virt. eigenvalues -- 2.78077 2.78129 2.83094 2.89763 2.92117 Alpha virt. eigenvalues -- 3.06974 3.10048 4.00668 4.12440 4.12452 Alpha virt. eigenvalues -- 4.25868 4.27883 4.37176 4.37480 4.45622 Alpha virt. eigenvalues -- 4.52560 4.63264 4.88538 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16908 -19.16906 -10.28521 -10.24659 -10.24619 1 1 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00007 2 2S 0.00014 -0.00001 -0.00005 -0.00012 0.00016 3 2PX 0.00003 0.00000 -0.00003 -0.00013 0.00015 4 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 5 2PZ -0.00002 0.00000 0.00001 0.00005 0.00000 6 3S -0.00088 0.00015 0.00013 0.00036 -0.00015 7 3PX -0.00051 0.00011 0.00023 0.00035 -0.00055 8 3PY 0.00008 -0.00015 -0.00015 0.00009 -0.00013 9 3PZ -0.00005 -0.00002 0.00007 -0.00024 0.00044 10 4XX 0.00002 0.00000 -0.00001 -0.00005 0.00006 11 4YY 0.00004 0.00001 -0.00003 -0.00006 0.00006 12 4ZZ 0.00003 0.00001 -0.00002 -0.00003 0.00005 13 4XY -0.00001 -0.00002 0.00000 0.00004 0.00001 14 4XZ -0.00002 0.00000 0.00002 -0.00001 0.00000 15 4YZ 0.00000 0.00000 -0.00001 0.00003 -0.00005 16 2 C 1S -0.00001 0.00000 0.00004 -0.00004 0.00013 17 2S -0.00011 0.00002 0.00013 -0.00042 0.00085 18 2PX 0.00004 0.00002 0.00002 -0.00006 -0.00002 19 2PY 0.00000 0.00000 -0.00004 0.00005 -0.00010 20 2PZ 0.00001 0.00001 0.00002 -0.00004 0.00011 21 3S 0.00063 -0.00023 -0.00084 0.00176 -0.00361 22 3PX -0.00012 -0.00011 -0.00014 0.00111 -0.00134 23 3PY -0.00018 0.00014 0.00050 -0.00031 0.00109 24 3PZ -0.00031 -0.00015 -0.00035 -0.00003 -0.00023 25 4XX 0.00005 0.00000 0.00003 -0.00004 0.00006 26 4YY 0.00000 0.00000 0.00004 -0.00018 0.00024 27 4ZZ 0.00001 0.00001 0.00003 -0.00013 0.00018 28 4XY 0.00002 0.00001 0.00003 -0.00009 0.00014 29 4XZ 0.00000 -0.00001 -0.00002 -0.00009 0.00013 30 4YZ 0.00002 0.00001 0.00002 0.00000 -0.00002 31 3 C 1S 0.00001 -0.00001 0.00004 -0.00004 -0.00013 32 2S 0.00005 -0.00010 0.00013 -0.00042 -0.00085 33 2PX 0.00001 0.00004 0.00002 -0.00006 0.00002 34 2PY 0.00000 0.00000 0.00004 -0.00005 -0.00010 35 2PZ 0.00001 0.00001 0.00002 -0.00004 -0.00011 36 3S -0.00036 0.00057 -0.00084 0.00176 0.00361 37 3PX -0.00008 -0.00015 -0.00014 0.00111 0.00134 38 3PY -0.00017 0.00014 -0.00050 0.00031 0.00110 39 3PZ -0.00008 -0.00034 -0.00035 -0.00004 0.00023 40 4XX -0.00001 0.00005 0.00003 -0.00004 -0.00006 41 4YY 0.00000 0.00000 0.00004 -0.00018 -0.00024 42 4ZZ 0.00001 0.00001 0.00003 -0.00013 -0.00018 43 4XY -0.00001 -0.00002 -0.00003 0.00009 0.00014 44 4XZ -0.00001 0.00000 -0.00002 -0.00009 -0.00013 45 4YZ -0.00001 -0.00002 -0.00002 0.00000 -0.00002 46 4 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00007 47 2S -0.00004 0.00013 -0.00005 -0.00012 -0.00016 48 2PX -0.00001 0.00003 -0.00003 -0.00013 -0.00015 49 2PY 0.00002 0.00001 -0.00004 -0.00003 0.00001 50 2PZ 0.00001 -0.00002 0.00001 0.00005 0.00000 51 3S 0.00035 -0.00082 0.00013 0.00036 0.00015 52 3PX 0.00022 -0.00048 0.00023 0.00035 0.00055 53 3PY 0.00017 -0.00004 0.00015 -0.00009 -0.00013 54 3PZ -0.00001 -0.00005 0.00007 -0.00024 -0.00044 55 4XX -0.00001 0.00002 -0.00001 -0.00005 -0.00006 56 4YY 0.00000 0.00004 -0.00003 -0.00006 -0.00006 57 4ZZ 0.00000 0.00004 -0.00002 -0.00003 -0.00005 58 4XY 0.00001 0.00001 0.00001 -0.00004 0.00001 59 4XZ 0.00001 -0.00002 0.00002 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00001 -0.00003 -0.00005 61 5 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 62 2S -0.00013 0.00003 0.00009 0.00033 -0.00040 63 6 H 1S 0.00008 -0.00001 -0.00002 -0.00004 0.00007 64 2S 0.00001 0.00001 0.00005 -0.00033 0.00031 65 7 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 66 2S 0.00006 -0.00012 0.00009 0.00033 0.00041 67 8 H 1S -0.00003 0.00007 -0.00002 -0.00004 -0.00007 68 2S 0.00000 0.00001 0.00005 -0.00033 -0.00032 69 9 C 1S 0.00000 -0.00001 -0.00002 -0.00011 0.00013 70 2S -0.00002 -0.00003 -0.00005 -0.00015 0.00031 71 2PX 0.00003 -0.00001 -0.00004 -0.00006 0.00004 72 2PY 0.00002 0.00002 0.00001 0.00004 0.00003 73 2PZ 0.00000 0.00000 -0.00003 0.00014 -0.00015 74 3S -0.00009 0.00035 0.00077 -0.00010 -0.00085 75 3PX -0.00002 0.00002 0.00001 0.00001 -0.00018 76 3PY 0.00008 -0.00003 0.00017 -0.00023 0.00115 77 3PZ 0.00004 -0.00013 -0.00024 -0.00006 -0.00025 78 4XX 0.00002 -0.00002 -0.00006 -0.00010 0.00015 79 4YY 0.00001 -0.00001 -0.00002 -0.00010 0.00013 80 4ZZ 0.00000 -0.00001 0.00001 -0.00013 0.00013 81 4XY 0.00001 0.00000 0.00001 -0.00005 0.00007 82 4XZ -0.00001 0.00000 0.00001 -0.00003 0.00002 83 4YZ -0.00001 0.00000 -0.00001 -0.00004 -0.00001 84 10 H 1S 0.00000 0.00000 -0.00001 0.00007 -0.00001 85 2S 0.00000 0.00001 -0.00011 -0.00003 -0.00001 86 11 C 1S -0.00001 0.00000 -0.00002 -0.00011 -0.00013 87 2S -0.00003 -0.00003 -0.00005 -0.00015 -0.00031 88 2PX -0.00001 0.00003 -0.00004 -0.00006 -0.00004 89 2PY -0.00001 -0.00002 -0.00001 -0.00004 0.00003 90 2PZ 0.00000 0.00000 -0.00003 0.00014 0.00015 91 3S 0.00036 -0.00001 0.00077 -0.00010 0.00085 92 3PX 0.00003 -0.00001 0.00001 0.00001 0.00018 93 3PY 0.00005 -0.00007 -0.00017 0.00023 0.00115 94 3PZ -0.00014 0.00000 -0.00024 -0.00006 0.00025 95 4XX -0.00003 0.00002 -0.00006 -0.00010 -0.00015 96 4YY -0.00001 0.00001 -0.00002 -0.00010 -0.00013 97 4ZZ -0.00001 0.00000 0.00001 -0.00013 -0.00013 98 4XY 0.00001 -0.00001 -0.00001 0.00005 0.00007 99 4XZ 0.00000 -0.00001 0.00001 -0.00003 -0.00002 100 4YZ 0.00000 0.00001 0.00001 0.00004 -0.00001 101 12 H 1S 0.00000 0.00000 -0.00001 0.00007 0.00001 102 2S 0.00001 0.00000 -0.00011 -0.00003 0.00001 103 13 H 1S 0.00000 -0.00001 0.00000 -0.00011 -0.00010 104 2S -0.00003 0.00001 -0.00014 -0.00007 -0.00007 105 14 H 1S -0.00001 0.00000 0.00000 -0.00011 0.00010 106 2S 0.00002 -0.00003 -0.00014 -0.00007 0.00007 107 15 C 1S -0.00001 0.00001 -0.00015 0.70155 0.70298 108 2S 0.00001 0.00031 -0.00039 0.03452 0.03543 109 2PX -0.00008 0.00029 0.00006 0.00048 0.00041 110 2PY 0.00000 -0.00015 -0.00014 -0.00017 0.00007 111 2PZ -0.00006 0.00018 0.00000 0.00045 0.00046 112 3S 0.00066 -0.00227 0.00103 -0.00769 -0.01862 113 3PX 0.00063 -0.00123 0.00075 0.00012 0.00021 114 3PY 0.00001 0.00059 0.00051 0.00052 -0.00412 115 3PZ 0.00056 -0.00075 0.00083 -0.00065 -0.00173 116 4XX -0.00005 0.00011 0.00010 -0.00624 -0.00597 117 4YY -0.00011 0.00008 -0.00004 -0.00644 -0.00582 118 4ZZ -0.00005 0.00004 -0.00006 -0.00622 -0.00596 119 4XY -0.00001 -0.00008 0.00004 -0.00011 -0.00001 120 4XZ -0.00001 0.00005 0.00017 0.00021 0.00021 121 4YZ -0.00001 -0.00006 0.00000 0.00008 0.00000 122 16 H 1S 0.00004 0.00009 0.00007 -0.00024 0.00003 123 2S 0.00013 0.00003 0.00032 0.00161 0.00134 124 17 C 1S 0.00001 -0.00001 -0.00015 0.70269 -0.70184 125 2S 0.00030 0.00008 -0.00039 0.03458 -0.03538 126 2PX 0.00030 -0.00001 0.00006 0.00048 -0.00040 127 2PY 0.00015 0.00003 0.00014 0.00017 0.00007 128 2PZ 0.00018 -0.00002 0.00000 0.00045 -0.00046 129 3S -0.00236 0.00013 0.00103 -0.00772 0.01860 130 3PX -0.00134 0.00033 0.00075 0.00012 -0.00021 131 3PY -0.00058 -0.00014 -0.00051 -0.00051 -0.00412 132 3PZ -0.00086 0.00037 0.00083 -0.00065 0.00173 133 4XX 0.00012 -0.00003 0.00010 -0.00625 0.00596 134 4YY 0.00011 -0.00009 -0.00004 -0.00645 0.00581 135 4ZZ 0.00005 -0.00004 -0.00006 -0.00623 0.00595 136 4XY 0.00007 0.00003 -0.00004 0.00011 -0.00001 137 4XZ 0.00005 0.00000 0.00017 0.00021 -0.00020 138 4YZ 0.00005 0.00003 0.00000 -0.00008 0.00000 139 18 H 1S 0.00008 0.00006 0.00007 -0.00024 -0.00003 140 2S 0.00000 0.00013 0.00032 0.00161 -0.00134 141 19 C 1S 0.00001 0.00002 0.99303 0.00005 0.00000 142 2S 0.00023 0.00029 0.04868 -0.00062 0.00000 143 2PX -0.00011 -0.00014 -0.00077 -0.00005 0.00000 144 2PY 0.00034 -0.00027 0.00000 0.00000 0.00009 145 2PZ -0.00013 -0.00016 -0.00065 -0.00012 0.00000 146 3S -0.00177 -0.00222 -0.01358 0.00299 0.00000 147 3PX 0.00033 0.00041 0.00057 -0.00165 0.00000 148 3PY -0.00093 0.00074 0.00000 0.00000 0.00023 149 3PZ 0.00043 0.00055 -0.00006 -0.00077 0.00000 150 4XX 0.00005 0.00007 -0.00876 0.00008 0.00000 151 4YY 0.00024 0.00030 -0.00875 0.00003 0.00000 152 4ZZ 0.00006 0.00007 -0.00879 -0.00002 0.00000 153 4XY -0.00010 0.00008 0.00000 0.00000 0.00003 154 4XZ 0.00005 0.00007 0.00006 0.00024 0.00000 155 4YZ -0.00012 0.00010 0.00000 0.00000 0.00003 156 20 H 1S 0.00009 0.00011 -0.00008 -0.00017 0.00000 157 2S -0.00001 -0.00001 0.00285 -0.00022 0.00000 158 21 H 1S 0.00010 0.00013 -0.00017 -0.00005 0.00000 159 2S 0.00006 0.00008 0.00241 0.00025 0.00000 160 22 O 1S 0.98635 0.11213 -0.00007 -0.00003 0.00014 161 2S 0.02555 0.00297 0.00002 0.00010 0.00033 162 2PX -0.00031 -0.00003 -0.00009 0.00010 -0.00008 163 2PY -0.00087 -0.00007 0.00001 -0.00004 -0.00004 164 2PZ -0.00003 0.00001 -0.00006 0.00007 0.00000 165 3S 0.01332 0.00130 0.00106 -0.00012 -0.00321 166 3PX -0.00040 0.00008 0.00061 -0.00025 0.00040 167 3PY -0.00041 -0.00016 0.00039 0.00077 0.00025 168 3PZ -0.00016 -0.00002 0.00035 -0.00021 -0.00016 169 4XX -0.00818 -0.00091 -0.00013 -0.00022 0.00048 170 4YY -0.00824 -0.00098 -0.00050 -0.00002 0.00037 171 4ZZ -0.00818 -0.00091 0.00001 -0.00003 0.00027 172 4XY 0.00001 0.00000 0.00015 -0.00012 0.00019 173 4XZ -0.00003 -0.00003 -0.00019 -0.00029 0.00035 174 4YZ 0.00002 0.00000 0.00021 -0.00001 0.00012 175 23 O 1S -0.11212 0.98635 -0.00007 -0.00003 -0.00014 176 2S -0.00284 0.02556 0.00002 0.00010 -0.00033 177 2PX 0.00004 -0.00031 -0.00009 0.00010 0.00008 178 2PY -0.00013 0.00086 -0.00001 0.00004 -0.00004 179 2PZ 0.00002 -0.00002 -0.00006 0.00006 0.00000 180 3S -0.00172 0.01327 0.00106 -0.00012 0.00321 181 3PX 0.00017 -0.00037 0.00061 -0.00025 -0.00040 182 3PY 0.00007 0.00043 -0.00039 -0.00077 0.00025 183 3PZ 0.00002 -0.00016 0.00035 -0.00021 0.00016 184 4XX 0.00095 -0.00818 -0.00013 -0.00022 -0.00048 185 4YY 0.00090 -0.00825 -0.00050 -0.00002 -0.00037 186 4ZZ 0.00095 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4XZ 0.00366 189 4YZ 0.00632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074999 0.361981 -0.039329 0.338758 0.366080 0.359731 2 C 0.361981 5.033036 -0.019861 -0.039338 -0.033276 -0.038283 3 C -0.039329 -0.019861 5.033102 0.361932 0.002193 0.001786 4 C 0.338758 -0.039338 0.361932 5.075092 -0.035372 -0.029938 5 H 0.366080 -0.033276 0.002193 -0.035372 0.603791 -0.041969 6 H 0.359731 -0.038283 0.001786 -0.029938 -0.041969 0.620470 7 H -0.035364 0.002191 -0.033262 0.366076 -0.010228 0.004720 8 H -0.029942 0.001788 -0.038287 0.359724 0.004720 -0.010968 9 C -0.027932 0.480338 -0.043329 -0.028780 -0.005330 0.004304 10 H 0.004855 -0.049502 0.005848 -0.000153 0.000042 -0.000176 11 C -0.028782 -0.043341 0.480269 -0.027927 0.002324 0.000728 12 H -0.000152 0.005848 -0.049498 0.004854 0.000000 0.000016 13 H 0.005390 0.000255 0.361578 -0.047695 -0.000116 -0.000163 14 H -0.047700 0.361582 0.000254 0.005390 -0.001428 -0.001104 15 C -0.011135 -0.013759 0.201480 -0.021927 0.000280 0.001274 16 H 0.000434 0.002111 -0.032458 -0.001060 0.000019 -0.000561 17 C -0.021885 0.201379 -0.013780 -0.011140 0.002656 -0.006072 18 H -0.001060 -0.032425 0.002111 0.000436 -0.000291 0.007011 19 C -0.000049 0.001106 0.001106 -0.000049 0.000002 -0.000008 20 H -0.000036 0.001341 0.001342 -0.000036 0.000001 -0.000002 21 H 0.000004 -0.000139 -0.000139 0.000004 0.000000 0.000000 22 O 0.000619 -0.025054 -0.000211 0.000168 -0.000025 0.000117 23 O 0.000167 -0.000210 -0.025081 0.000621 0.000000 -0.000003 7 8 9 10 11 12 1 C -0.035364 -0.029942 -0.027932 0.004855 -0.028782 -0.000152 2 C 0.002191 0.001788 0.480338 -0.049502 -0.043341 0.005848 3 C -0.033262 -0.038287 -0.043329 0.005848 0.480269 -0.049498 4 C 0.366076 0.359724 -0.028780 -0.000153 -0.027927 0.004854 5 H -0.010228 0.004720 -0.005330 0.000042 0.002324 0.000000 6 H 0.004720 -0.010968 0.004304 -0.000176 0.000728 0.000016 7 H 0.603766 -0.041962 0.002325 0.000000 -0.005331 0.000042 8 H -0.041962 0.620474 0.000728 0.000016 0.004305 -0.000176 9 C 0.002325 0.000728 4.891276 0.367720 0.585795 -0.050475 10 H 0.000000 0.000016 0.367720 0.611887 -0.050482 -0.007577 11 C -0.005331 0.004305 0.585795 -0.050482 4.891430 0.367723 12 H 0.000042 -0.000176 -0.050475 -0.007577 0.367723 0.611873 13 H -0.001430 -0.001103 0.007152 -0.000138 -0.038504 -0.006975 14 H -0.000116 -0.000163 -0.038506 -0.006975 0.007151 -0.000138 15 C 0.002658 -0.006070 -0.029135 0.000147 -0.014598 0.001191 16 H -0.000291 0.007015 0.001084 0.000011 0.000710 -0.000102 17 C 0.000280 0.001274 -0.014550 0.001192 -0.029153 0.000146 18 H 0.000019 -0.000561 0.000707 -0.000102 0.001084 0.000011 19 C 0.000002 -0.000008 -0.000026 0.000006 -0.000026 0.000006 20 H 0.000001 -0.000002 -0.000486 0.000499 -0.000489 0.000499 21 H 0.000000 0.000000 0.000244 -0.000003 0.000245 -0.000003 22 O 0.000000 -0.000003 0.002456 -0.000086 0.001811 -0.000016 23 O -0.000025 0.000117 0.001807 -0.000016 0.002462 -0.000085 13 14 15 16 17 18 1 C 0.005390 -0.047700 -0.011135 0.000434 -0.021885 -0.001060 2 C 0.000255 0.361582 -0.013759 0.002111 0.201379 -0.032425 3 C 0.361578 0.000254 0.201480 -0.032458 -0.013780 0.002111 4 C -0.047695 0.005390 -0.021927 -0.001060 -0.011140 0.000436 5 H -0.000116 -0.001428 0.000280 0.000019 0.002656 -0.000291 6 H -0.000163 -0.001104 0.001274 -0.000561 -0.006072 0.007011 7 H -0.001430 -0.000116 0.002658 -0.000291 0.000280 0.000019 8 H -0.001103 -0.000163 -0.006070 0.007015 0.001274 -0.000561 9 C 0.007152 -0.038506 -0.029135 0.001084 -0.014550 0.000707 10 H -0.000138 -0.006975 0.000147 0.000011 0.001192 -0.000102 11 C -0.038504 0.007151 -0.014598 0.000710 -0.029153 0.001084 12 H -0.006975 -0.000138 0.001191 -0.000102 0.000146 0.000011 13 H 0.610030 -0.000010 -0.015254 0.000288 0.001392 -0.000067 14 H -0.000010 0.610023 0.001389 -0.000067 -0.015232 0.000289 15 C -0.015254 0.001389 4.922338 0.358558 0.420865 -0.041243 16 H 0.000288 -0.000067 0.358558 0.582528 -0.041241 -0.002198 17 C 0.001392 -0.015232 0.420865 -0.041241 4.922316 0.358556 18 H -0.000067 0.000289 -0.041243 -0.002198 0.358556 0.582497 19 C -0.000108 -0.000108 -0.061685 0.005480 -0.061689 0.005480 20 H 0.000000 0.000000 0.002655 -0.000440 0.002655 -0.000440 21 H 0.000001 0.000001 0.004419 0.000178 0.004419 0.000178 22 O -0.000015 0.000965 -0.040006 0.002073 0.250254 -0.036418 23 O 0.000967 -0.000015 0.250219 -0.036417 -0.040004 0.002074 19 20 21 22 23 1 C -0.000049 -0.000036 0.000004 0.000619 0.000167 2 C 0.001106 0.001341 -0.000139 -0.025054 -0.000210 3 C 0.001106 0.001342 -0.000139 -0.000211 -0.025081 4 C -0.000049 -0.000036 0.000004 0.000168 0.000621 5 H 0.000002 0.000001 0.000000 -0.000025 0.000000 6 H -0.000008 -0.000002 0.000000 0.000117 -0.000003 7 H 0.000002 0.000001 0.000000 0.000000 -0.000025 8 H -0.000008 -0.000002 0.000000 -0.000003 0.000117 9 C -0.000026 -0.000486 0.000244 0.002456 0.001807 10 H 0.000006 0.000499 -0.000003 -0.000086 -0.000016 11 C -0.000026 -0.000489 0.000245 0.001811 0.002462 12 H 0.000006 0.000499 -0.000003 -0.000016 -0.000085 13 H -0.000108 0.000000 0.000001 -0.000015 0.000967 14 H -0.000108 0.000000 0.000001 0.000965 -0.000015 15 C -0.061685 0.002655 0.004419 -0.040006 0.250219 16 H 0.005480 -0.000440 0.000178 0.002073 -0.036417 17 C -0.061689 0.002655 0.004419 0.250254 -0.040004 18 H 0.005480 -0.000440 0.000178 -0.036418 0.002074 19 C 4.659974 0.365037 0.357927 0.261322 0.261349 20 H 0.365037 0.645010 -0.069507 -0.045692 -0.045693 21 H 0.357927 -0.069507 0.627958 -0.035525 -0.035529 22 O 0.261322 -0.045692 -0.035525 8.184699 -0.045036 23 O 0.261349 -0.045693 -0.035529 -0.045036 8.184767 Mulliken charges: 1 1 C -0.269653 2 C -0.157767 3 C -0.157765 4 C -0.269639 5 H 0.145926 6 H 0.129090 7 H 0.145929 8 H 0.129084 9 C -0.107387 10 H 0.122986 11 C -0.107405 12 H 0.122987 13 H 0.124527 14 H 0.124518 15 C 0.087336 16 H 0.154346 17 C 0.087361 18 H 0.154350 19 C 0.204959 20 H 0.143781 21 H 0.145269 22 O -0.476399 23 O -0.476436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005363 2 C -0.033249 3 C -0.033238 4 C 0.005373 9 C 0.015599 11 C 0.015583 15 C 0.241682 17 C 0.241712 19 C 0.494010 22 O -0.476399 23 O -0.476436 APT charges: 1 1 C -0.933113 2 C -0.559483 3 C -0.559485 4 C -0.933083 5 H 0.567161 6 H 0.400850 7 H 0.567139 8 H 0.400854 9 C -0.466777 10 H 0.504428 11 C -0.466811 12 H 0.504418 13 H 0.483471 14 H 0.483504 15 C -0.384674 16 H 0.478636 17 C -0.384712 18 H 0.478653 19 C -0.597482 20 H 0.340080 21 H 0.652861 22 O -0.288156 23 O -0.288282 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034899 2 C -0.075979 3 C -0.076014 4 C 0.034910 9 C 0.037651 11 C 0.037607 15 C 0.093961 17 C 0.093941 19 C 0.395460 22 O -0.288156 23 O -0.288282 Electronic spatial extent (au): = 1470.3812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4136 Y= 0.0000 Z= -0.5523 Tot= 0.6901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7776 YY= -66.8054 ZZ= -61.8636 XY= 0.0003 XZ= 3.0234 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2954 YY= -2.3232 ZZ= 2.6186 XY= 0.0003 XZ= 3.0234 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.1289 YYY= -0.0001 ZZZ= -2.9502 XYY= -4.7755 XXY= 0.0022 XXZ= 2.4341 XZZ= 10.1627 YZZ= 0.0018 YYZ= -1.0707 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1013.8141 YYYY= -452.6826 ZZZZ= -379.9843 XXXY= 0.0077 XXXZ= 17.2811 YYYX= -0.0033 YYYZ= 0.0008 ZZZX= 3.9087 ZZZY= -0.0021 XXYY= -275.8289 XXZZ= -252.8724 YYZZ= -134.8503 XXYZ= 0.0021 YYXZ= 0.1789 ZZXY= -0.0010 N-N= 6.504482421904D+02 E-N=-2.465750963507D+03 KE= 4.956736023093D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.169082 29.026083 2 O -19.169062 29.026090 3 O -10.285206 15.888220 4 O -10.246595 15.884767 5 O -10.246193 15.893590 6 O -10.192464 15.892889 7 O -10.192439 15.886613 8 O -10.185041 15.882617 9 O -10.184864 15.889145 10 O -10.171768 15.875772 11 O -10.171127 15.886848 12 O -1.101435 2.296530 13 O -1.008087 2.780887 14 O -0.832409 1.378274 15 O -0.760678 1.696670 16 O -0.737092 1.480047 17 O -0.727022 1.481092 18 O -0.637984 1.841622 19 O -0.611078 1.798621 20 O -0.600822 1.403211 21 O -0.589170 1.423391 22 O -0.527250 1.304385 23 O -0.501302 1.201409 24 O -0.493803 1.101409 25 O -0.475771 1.370252 26 O -0.457632 1.088646 27 O -0.444891 1.538831 28 O -0.427689 1.479531 29 O -0.405032 1.390994 30 O -0.393974 1.294744 31 O -0.391381 1.210286 32 O -0.384714 1.549906 33 O -0.367950 1.743955 34 O -0.350033 1.895410 35 O -0.342365 1.489108 36 O -0.335334 2.024782 37 O -0.319268 1.452065 38 O -0.317152 1.419222 39 O -0.279382 1.512567 40 O -0.206393 1.472450 41 O -0.191746 1.683870 42 V 0.007998 1.587239 43 V 0.010099 1.620747 44 V 0.081839 0.917780 45 V 0.108807 1.195161 46 V 0.112712 1.816377 47 V 0.118989 0.945961 48 V 0.130150 1.014538 49 V 0.139495 1.852723 50 V 0.142429 1.143562 51 V 0.152073 1.340075 52 V 0.169046 1.281013 53 V 0.170525 1.233088 54 V 0.176887 1.367828 55 V 0.183883 1.644542 56 V 0.197899 1.203706 57 V 0.199803 1.236307 58 V 0.209386 2.455837 59 V 0.233695 1.345725 60 V 0.245479 1.447296 61 V 0.247667 1.256500 62 V 0.287776 1.518994 63 V 0.310980 1.609052 64 V 0.316022 1.645585 65 V 0.350939 2.535353 66 V 0.424490 1.892170 67 V 0.452621 2.062415 68 V 0.481763 1.855786 69 V 0.491717 1.752219 70 V 0.507453 1.824051 71 V 0.523545 2.430834 72 V 0.535967 1.829523 73 V 0.537881 2.641915 74 V 0.563371 2.072214 75 V 0.575362 1.918282 76 V 0.578699 2.343178 77 V 0.586316 2.165436 78 V 0.603272 1.912870 79 V 0.611463 1.989648 80 V 0.642241 2.606418 81 V 0.649451 2.613501 82 V 0.679646 2.426093 83 V 0.707220 2.294517 84 V 0.726875 2.405789 85 V 0.734401 2.393585 86 V 0.758099 2.548459 87 V 0.787663 2.305989 88 V 0.802226 2.579295 89 V 0.805790 2.354963 90 V 0.836164 2.468233 91 V 0.840382 2.739984 92 V 0.845039 2.659925 93 V 0.851158 2.582480 94 V 0.858204 2.498457 95 V 0.860214 2.823997 96 V 0.868531 2.478468 97 V 0.882092 2.666236 98 V 0.885722 2.720989 99 V 0.888446 2.415715 100 V 0.897003 2.679496 101 V 0.927742 2.662614 102 V 0.949882 2.557520 103 V 0.954639 2.572173 104 V 0.965489 2.764635 105 V 1.008379 2.602452 106 V 1.029337 2.492037 107 V 1.030649 2.543485 108 V 1.064508 3.047575 109 V 1.116421 2.806598 110 V 1.121049 2.442943 111 V 1.151994 2.693395 112 V 1.160378 2.394492 113 V 1.213048 2.906710 114 V 1.222237 2.520863 115 V 1.225828 2.346406 116 V 1.243546 2.416874 117 V 1.289870 2.435290 118 V 1.364534 3.104432 119 V 1.423582 2.562471 120 V 1.447465 2.609037 121 V 1.472883 2.774554 122 V 1.475009 2.632633 123 V 1.495843 2.615352 124 V 1.540020 2.774125 125 V 1.546614 2.779225 126 V 1.610259 2.791256 127 V 1.610588 2.811385 128 V 1.689415 2.840525 129 V 1.707929 2.954062 130 V 1.736169 2.950967 131 V 1.763901 3.130874 132 V 1.767547 2.990570 133 V 1.768487 2.894915 134 V 1.853655 3.096063 135 V 1.859190 3.178428 136 V 1.866804 3.269910 137 V 1.919497 3.241614 138 V 1.943006 3.330108 139 V 1.968758 3.370132 140 V 1.977882 3.598248 141 V 1.985027 3.924789 142 V 1.992263 3.442778 143 V 2.015874 3.585930 144 V 2.026849 3.611654 145 V 2.050233 3.479112 146 V 2.088942 3.450995 147 V 2.124815 3.494202 148 V 2.139501 3.480850 149 V 2.168294 3.635102 150 V 2.172452 3.687949 151 V 2.259618 3.715505 152 V 2.261964 3.550124 153 V 2.278767 3.562680 154 V 2.281912 3.658748 155 V 2.297195 3.602624 156 V 2.336169 3.678936 157 V 2.369608 3.679436 158 V 2.398399 3.778706 159 V 2.420640 3.798780 160 V 2.453086 3.804721 161 V 2.457956 3.792279 162 V 2.479355 3.912907 163 V 2.518112 3.970936 164 V 2.545973 4.014984 165 V 2.569959 4.332536 166 V 2.596608 4.281014 167 V 2.619182 4.332164 168 V 2.663336 4.184659 169 V 2.675579 4.346998 170 V 2.686058 4.204588 171 V 2.735924 4.341276 172 V 2.780770 4.560271 173 V 2.781295 4.297587 174 V 2.830941 4.390102 175 V 2.897630 4.677595 176 V 2.921166 4.707758 177 V 3.069736 4.725338 178 V 3.100477 5.012191 179 V 4.006682 10.859564 180 V 4.124398 10.133536 181 V 4.124523 10.760552 182 V 4.258676 10.394410 183 V 4.278834 10.249084 184 V 4.371764 10.496014 185 V 4.374802 10.209138 186 V 4.456215 10.402216 187 V 4.525602 10.561518 188 V 4.632636 10.692962 189 V 4.885375 11.582643 Total kinetic energy from orbitals= 4.956736023093D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 172.956 -0.003 166.665 -25.219 -0.010 161.799 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001939 0.000002631 0.000000996 2 6 -0.022246818 0.008095932 -0.014262675 3 6 -0.022248767 -0.008096230 -0.014266722 4 6 0.000001951 -0.000002620 0.000000435 5 1 -0.000000182 -0.000000771 0.000001719 6 1 0.000000622 -0.000000253 0.000000689 7 1 -0.000000295 0.000000695 0.000001824 8 1 0.000000709 0.000000226 0.000001136 9 6 -0.000000019 0.000001073 0.000001990 10 1 -0.000001622 -0.000000307 -0.000000457 11 6 0.000000200 -0.000001843 0.000002403 12 1 -0.000001765 0.000000529 -0.000000206 13 1 0.000001485 0.000000587 0.000001074 14 1 0.000001519 -0.000000961 0.000001075 15 6 0.022244466 0.008096748 0.014263509 16 1 0.000001117 0.000000312 0.000000232 17 6 0.022241851 -0.008095299 0.014260026 18 1 0.000001286 -0.000000261 0.000000372 19 6 0.000002043 -0.000000071 -0.000008144 20 1 -0.000000337 0.000000004 -0.000001691 21 1 -0.000000675 -0.000000019 -0.000001868 22 8 0.000000513 -0.000002416 0.000002144 23 8 0.000000778 0.000002315 0.000002138 ------------------------------------------------------------------- Cartesian Forces: Max 0.022248767 RMS 0.006654396 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027092577 RMS 0.003088335 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04234 -0.00171 0.00086 0.00241 0.00337 Eigenvalues --- 0.01351 0.01427 0.01628 0.01678 0.02308 Eigenvalues --- 0.02403 0.02547 0.02708 0.03007 0.03337 Eigenvalues --- 0.03691 0.04068 0.04295 0.04611 0.04629 Eigenvalues --- 0.04782 0.05498 0.05858 0.06254 0.07103 Eigenvalues --- 0.07267 0.08336 0.08462 0.08520 0.08926 Eigenvalues --- 0.09936 0.10258 0.10579 0.11523 0.11764 Eigenvalues --- 0.11767 0.13111 0.15221 0.18120 0.18563 Eigenvalues --- 0.24499 0.24776 0.26804 0.27051 0.28690 Eigenvalues --- 0.31972 0.32179 0.32454 0.32607 0.32756 Eigenvalues --- 0.33239 0.33572 0.34187 0.34735 0.35264 Eigenvalues --- 0.35315 0.35508 0.35737 0.35740 0.36147 Eigenvalues --- 0.36986 0.41252 0.45432 Eigenvectors required to have negative eigenvalues: R11 R7 R18 D67 D69 1 0.60375 0.60372 -0.13533 -0.12315 0.12313 D72 D76 D19 D44 D20 1 0.11326 -0.11323 -0.11058 0.11058 -0.10371 RFO step: Lambda0=1.834996809D-02 Lambda=-6.56154087D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.02804392 RMS(Int)= 0.00391860 Iteration 2 RMS(Cart)= 0.00619707 RMS(Int)= 0.00057120 Iteration 3 RMS(Cart)= 0.00000936 RMS(Int)= 0.00057116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87586 -0.00035 0.00000 -0.00004 -0.00015 2.87571 R2 2.94389 -0.00093 0.00000 -0.00019 0.00006 2.94394 R3 2.07528 0.00000 0.00000 -0.00079 -0.00079 2.07449 R4 2.07481 0.00000 0.00000 0.00055 0.00055 2.07536 R5 2.69656 -0.00043 0.00000 -0.01800 -0.01811 2.67845 R6 2.05823 0.00000 0.00000 0.00064 0.00064 2.05887 R7 4.04849 -0.02709 0.00000 -0.07394 -0.07366 3.97483 R8 2.87590 -0.00035 0.00000 -0.00934 -0.00904 2.86686 R9 2.69662 -0.00043 0.00000 -0.03437 -0.03407 2.66255 R10 2.05824 0.00000 0.00000 -0.00155 -0.00155 2.05669 R11 4.04723 -0.02709 0.00000 0.24942 0.24889 4.29611 R12 2.07527 0.00000 0.00000 0.00175 0.00175 2.07702 R13 2.07481 0.00000 0.00000 -0.00019 -0.00019 2.07462 R14 2.05541 0.00000 0.00000 -0.00074 -0.00074 2.05467 R15 2.59990 -0.00093 0.00000 0.01664 0.01684 2.61674 R16 2.05541 0.00000 0.00000 0.00075 0.00075 2.05616 R17 2.05377 0.00000 0.00000 -0.00597 -0.00597 2.04779 R18 2.72328 0.00184 0.00000 -0.03456 -0.03464 2.68864 R19 2.63071 -0.00001 0.00000 -0.01429 -0.01404 2.61668 R20 2.05375 0.00000 0.00000 -0.00101 -0.00101 2.05274 R21 2.63062 -0.00001 0.00000 0.00945 0.00939 2.64001 R22 2.07379 0.00000 0.00000 -0.00019 -0.00019 2.07360 R23 2.07357 0.00000 0.00000 0.00058 0.00058 2.07415 R24 2.68453 0.00002 0.00000 -0.00289 -0.00321 2.68132 R25 2.68449 0.00002 0.00000 0.00726 0.00705 2.69154 A1 1.95416 -0.00049 0.00000 0.00367 0.00345 1.95761 A2 1.89466 0.00013 0.00000 -0.00357 -0.00362 1.89104 A3 1.91850 0.00017 0.00000 0.00103 0.00120 1.91970 A4 1.90937 0.00056 0.00000 -0.00041 -0.00040 1.90897 A5 1.93684 -0.00026 0.00000 -0.00044 -0.00033 1.93652 A6 1.84674 -0.00008 0.00000 -0.00063 -0.00066 1.84608 A7 2.04875 0.00086 0.00000 0.01005 0.00925 2.05801 A8 2.01004 -0.00037 0.00000 -0.00277 -0.00257 2.00747 A9 1.70927 -0.00052 0.00000 -0.00181 -0.00176 1.70751 A10 2.05386 -0.00035 0.00000 0.00054 0.00081 2.05467 A11 1.77359 -0.00052 0.00000 0.01180 0.01235 1.78593 A12 1.77940 0.00084 0.00000 -0.02318 -0.02358 1.75582 A13 2.04867 0.00086 0.00000 0.02943 0.02693 2.07559 A14 2.00996 -0.00037 0.00000 0.01436 0.01263 2.02259 A15 1.70948 -0.00052 0.00000 -0.05138 -0.05080 1.65868 A16 2.05378 -0.00035 0.00000 0.01818 0.01643 2.07021 A17 1.77381 -0.00052 0.00000 -0.04498 -0.04442 1.72938 A18 1.77935 0.00084 0.00000 -0.00622 -0.00580 1.77355 A19 1.95415 -0.00049 0.00000 0.00508 0.00528 1.95944 A20 1.90938 0.00055 0.00000 -0.00374 -0.00390 1.90548 A21 1.93683 -0.00026 0.00000 0.00120 0.00121 1.93805 A22 1.89464 0.00013 0.00000 -0.00203 -0.00197 1.89267 A23 1.91850 0.00017 0.00000 0.00324 0.00304 1.92154 A24 1.84676 -0.00008 0.00000 -0.00444 -0.00440 1.84236 A25 2.10149 0.00027 0.00000 -0.00056 -0.00073 2.10076 A26 2.05184 -0.00052 0.00000 0.00014 -0.00008 2.05176 A27 2.11376 0.00016 0.00000 -0.00568 -0.00582 2.10794 A28 2.05180 -0.00052 0.00000 0.01125 0.01158 2.06338 A29 2.10150 0.00027 0.00000 -0.00368 -0.00388 2.09762 A30 2.11377 0.00016 0.00000 -0.00934 -0.00951 2.10426 A31 1.69435 -0.00051 0.00000 -0.05612 -0.05435 1.64000 A32 1.86829 0.00132 0.00000 -0.03520 -0.03549 1.83281 A33 1.91074 -0.00054 0.00000 -0.01616 -0.01583 1.89491 A34 2.11837 -0.00014 0.00000 0.04868 0.04604 2.16441 A35 1.97345 0.00024 0.00000 0.02181 0.01887 1.99232 A36 1.88023 -0.00033 0.00000 0.01709 0.01614 1.89637 A37 1.86801 0.00132 0.00000 0.03592 0.03571 1.90371 A38 1.69423 -0.00051 0.00000 -0.03158 -0.03182 1.66242 A39 1.91077 -0.00054 0.00000 -0.02162 -0.02175 1.88902 A40 2.11853 -0.00014 0.00000 0.00944 0.00959 2.12811 A41 1.88030 -0.00033 0.00000 -0.00139 -0.00081 1.87949 A42 1.97352 0.00024 0.00000 0.00509 0.00448 1.97800 A43 1.92574 0.00000 0.00000 -0.00033 -0.00035 1.92539 A44 1.92388 0.00013 0.00000 0.00363 0.00370 1.92758 A45 1.92392 0.00013 0.00000 -0.00685 -0.00682 1.91710 A46 1.90793 -0.00018 0.00000 0.00396 0.00403 1.91196 A47 1.90795 -0.00018 0.00000 -0.00021 -0.00011 1.90784 A48 1.87360 0.00008 0.00000 -0.00013 -0.00042 1.87318 A49 1.87574 0.00024 0.00000 -0.00351 -0.00376 1.87198 A50 1.87575 0.00024 0.00000 -0.00565 -0.00516 1.87059 D1 -0.69065 -0.00043 0.00000 0.01542 0.01530 -0.67535 D2 3.05794 -0.00051 0.00000 0.00298 0.00311 3.06105 D3 1.18610 -0.00107 0.00000 0.03125 0.03165 1.21775 D4 1.41901 0.00005 0.00000 0.01483 0.01455 1.43356 D5 -1.11559 -0.00003 0.00000 0.00239 0.00237 -1.11323 D6 -2.98743 -0.00060 0.00000 0.03066 0.03090 -2.95652 D7 -2.85182 0.00012 0.00000 0.01264 0.01239 -2.83943 D8 0.89676 0.00004 0.00000 0.00020 0.00021 0.89697 D9 -0.97507 -0.00052 0.00000 0.02847 0.02874 -0.94633 D10 -0.00014 0.00000 0.00000 0.02526 0.02501 0.02487 D11 2.10096 0.00023 0.00000 0.02346 0.02330 2.12425 D12 -2.15098 0.00031 0.00000 0.01650 0.01630 -2.13469 D13 -2.10125 -0.00023 0.00000 0.02766 0.02760 -2.07365 D14 -0.00015 0.00000 0.00000 0.02586 0.02588 0.02573 D15 2.03109 0.00009 0.00000 0.01889 0.01888 2.04998 D16 2.15071 -0.00032 0.00000 0.02893 0.02883 2.17955 D17 -2.03137 -0.00009 0.00000 0.02713 0.02712 -2.00426 D18 -0.00013 0.00000 0.00000 0.02017 0.02012 0.01999 D19 -2.60184 -0.00009 0.00000 -0.05228 -0.05210 -2.65394 D20 0.72943 0.00040 0.00000 -0.01613 -0.01615 0.71327 D21 -0.08261 0.00000 0.00000 -0.04056 -0.04066 -0.12327 D22 -3.03453 0.00049 0.00000 -0.00441 -0.00471 -3.03923 D23 1.84213 0.00053 0.00000 -0.06072 -0.06086 1.78126 D24 -1.10979 0.00102 0.00000 -0.02457 -0.02491 -1.13470 D25 -1.11773 -0.00035 0.00000 -0.00455 -0.00404 -1.12177 D26 1.08017 -0.00025 0.00000 0.00464 0.00459 1.08476 D27 3.13211 -0.00040 0.00000 -0.01138 -0.01091 3.12120 D28 0.97988 0.00025 0.00000 0.00883 0.00874 0.98862 D29 -3.10540 0.00035 0.00000 0.01802 0.01736 -3.08804 D30 -1.05346 0.00021 0.00000 0.00200 0.00186 -1.05160 D31 3.10721 -0.00001 0.00000 0.00520 0.00534 3.11255 D32 -0.97808 0.00009 0.00000 0.01439 0.01397 -0.96411 D33 1.07386 -0.00006 0.00000 -0.00163 -0.00153 1.07233 D34 0.69091 0.00043 0.00000 -0.06494 -0.06558 0.62532 D35 -1.41875 -0.00005 0.00000 -0.06211 -0.06272 -1.48147 D36 2.85207 -0.00012 0.00000 -0.05743 -0.05800 2.79407 D37 -3.05807 0.00051 0.00000 0.03907 0.03916 -3.01890 D38 1.11546 0.00003 0.00000 0.04190 0.04203 1.15749 D39 -0.89691 -0.00004 0.00000 0.04657 0.04675 -0.85016 D40 -1.18620 0.00107 0.00000 0.00865 0.00884 -1.17736 D41 2.98733 0.00060 0.00000 0.01148 0.01171 2.99904 D42 0.97496 0.00052 0.00000 0.01616 0.01643 0.99139 D43 -0.72965 -0.00040 0.00000 0.06862 0.06915 -0.66050 D44 2.60172 0.00009 0.00000 0.07989 0.08051 2.68222 D45 3.03471 -0.00049 0.00000 -0.03683 -0.03727 2.99743 D46 0.08289 0.00000 0.00000 -0.02557 -0.02592 0.05697 D47 1.10992 -0.00102 0.00000 -0.00829 -0.00854 1.10138 D48 -1.84190 -0.00053 0.00000 0.00297 0.00282 -1.83908 D49 -1.08017 0.00025 0.00000 -0.00714 -0.00706 -1.08723 D50 1.11772 0.00035 0.00000 0.00744 0.00823 1.12595 D51 -3.13207 0.00040 0.00000 -0.00006 0.00061 -3.13146 D52 3.10537 -0.00035 0.00000 -0.00926 -0.01048 3.09489 D53 -0.97993 -0.00025 0.00000 0.00533 0.00481 -0.97512 D54 1.05347 -0.00020 0.00000 -0.00218 -0.00281 1.05066 D55 0.97806 -0.00009 0.00000 -0.00975 -0.01023 0.96783 D56 -3.10724 0.00001 0.00000 0.00484 0.00506 -3.10218 D57 -1.07384 0.00006 0.00000 -0.00267 -0.00256 -1.07641 D58 0.00011 0.00000 0.00000 -0.02900 -0.02871 -0.02860 D59 2.95052 -0.00048 0.00000 -0.03968 -0.03945 2.91107 D60 -2.95040 0.00048 0.00000 0.00683 0.00681 -2.94359 D61 0.00001 0.00000 0.00000 -0.00385 -0.00393 -0.00392 D62 0.00001 0.00000 0.00000 -0.00327 -0.00320 -0.00319 D63 -1.91522 -0.00026 0.00000 0.00515 0.00539 -1.90983 D64 2.05341 -0.00012 0.00000 -0.01051 -0.01035 2.04307 D65 1.91552 0.00026 0.00000 -0.07592 -0.07729 1.83823 D66 0.00029 0.00000 0.00000 -0.06750 -0.06871 -0.06842 D67 -2.31426 0.00015 0.00000 -0.08317 -0.08444 -2.39870 D68 -2.05348 0.00012 0.00000 0.02520 0.02552 -2.02796 D69 2.31448 -0.00015 0.00000 0.03362 0.03410 2.34858 D70 -0.00007 0.00000 0.00000 0.01796 0.01837 0.01830 D71 -1.86690 -0.00090 0.00000 0.01338 0.01369 -1.85322 D72 2.54842 -0.00011 0.00000 0.07857 0.07807 2.62649 D73 0.15893 0.00019 0.00000 -0.02749 -0.02785 0.13108 D74 1.86673 0.00090 0.00000 0.02844 0.02819 1.89493 D75 -0.15881 -0.00019 0.00000 -0.00194 -0.00204 -0.16085 D76 -2.54867 0.00011 0.00000 -0.01878 -0.01922 -2.56789 D77 -1.83867 0.00007 0.00000 -0.00958 -0.00957 -1.84824 D78 2.32493 0.00010 0.00000 -0.01403 -0.01413 2.31080 D79 0.25719 0.00036 0.00000 -0.01587 -0.01596 0.24123 D80 1.83860 -0.00007 0.00000 0.02781 0.02774 1.86634 D81 -2.32496 -0.00010 0.00000 0.02290 0.02293 -2.30204 D82 -0.25723 -0.00036 0.00000 0.02744 0.02743 -0.22980 Item Value Threshold Converged? Maximum Force 0.027093 0.000450 NO RMS Force 0.003088 0.000300 NO Maximum Displacement 0.128180 0.001800 NO RMS Displacement 0.030208 0.001200 NO Predicted change in Energy= 4.159394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.061072 -0.770406 -0.700356 2 6 0 0.998948 -1.329450 0.235122 3 6 0 1.085268 1.375828 0.279997 4 6 0 2.094857 0.787040 -0.687259 5 1 0 3.038297 -1.158559 -0.384953 6 1 0 1.902967 -1.151273 -1.718225 7 1 0 3.098103 1.123905 -0.390499 8 1 0 1.933729 1.193293 -1.694362 9 6 0 0.802994 -0.680505 1.479879 10 1 0 0.433586 -1.237095 2.337744 11 6 0 0.830579 0.703885 1.491938 12 1 0 0.478843 1.256762 2.360564 13 1 0 0.974524 2.458140 0.250836 14 1 0 0.881095 -2.412116 0.203869 15 6 0 -0.737704 0.697243 -0.896722 16 1 0 -0.487355 1.288003 -1.769999 17 6 0 -0.693105 -0.724300 -0.858036 18 1 0 -0.459401 -1.315962 -1.738538 19 6 0 -2.458750 -0.023407 0.379815 20 1 0 -2.295921 0.009695 1.464464 21 1 0 -3.533083 -0.046849 0.156275 22 8 0 -1.832169 -1.166413 -0.180708 23 8 0 -1.875283 1.122925 -0.231844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521762 0.000000 3 C 2.553352 2.707027 0.000000 4 C 1.557867 2.555648 1.517078 0.000000 5 H 1.097775 2.138374 3.267966 2.183306 0.000000 6 H 1.098232 2.159760 3.323818 2.203808 1.751183 7 H 2.181710 3.288891 2.136477 1.099112 2.283254 8 H 2.204626 3.310734 2.156688 1.097843 2.909610 9 C 2.518783 1.417373 2.397478 2.918747 2.950036 10 H 3.478011 2.179261 3.389155 4.000948 3.768788 11 C 2.914413 2.396328 1.408962 2.520757 3.444625 12 H 3.997761 3.387699 2.170411 3.481575 4.463457 13 H 3.536787 3.787702 1.088354 2.219852 4.212351 14 H 2.214765 1.089509 3.794206 3.535806 2.563520 15 C 3.166338 2.899054 2.273406 2.841714 4.238407 16 H 3.446108 3.616721 2.585216 2.844487 4.509350 17 C 2.759073 2.103389 2.977964 3.175854 3.786258 18 H 2.779971 2.454037 3.702191 3.471605 3.753780 19 C 4.706758 3.698968 3.811546 4.746663 5.664890 20 H 4.927311 3.763077 3.834282 4.951072 5.765331 21 H 5.705429 4.710688 4.834096 5.751576 6.686693 22 O 3.947680 2.866133 3.897008 4.415213 4.874753 23 O 4.393074 3.807020 3.015096 4.010266 5.419583 6 7 8 9 10 6 H 0.000000 7 H 2.892688 0.000000 8 H 2.344889 1.749469 0.000000 9 C 3.414591 3.467237 3.855579 0.000000 10 H 4.314780 4.485229 4.941163 1.087284 0.000000 11 C 3.859634 2.976852 3.407194 1.384718 2.154158 12 H 4.946037 3.800857 4.308497 2.152600 2.494372 13 H 4.215101 2.588645 2.510719 3.375065 4.278149 14 H 2.515630 4.215666 4.208360 2.152388 2.476764 15 C 3.326412 3.892520 2.831757 3.149630 3.946562 16 H 3.415609 3.845186 2.424116 4.012696 4.908951 17 C 2.767999 4.243550 3.358104 2.775982 3.427156 18 H 2.368189 4.519513 3.467764 3.515061 4.173694 19 C 4.969752 5.726109 5.007639 3.504411 3.697585 20 H 5.395184 5.811871 5.410086 3.174884 3.125269 21 H 5.855266 6.755905 5.903291 4.577664 4.680806 22 O 4.039236 5.440326 4.694821 3.152418 3.388398 23 O 4.653652 4.975916 4.080746 3.654521 4.183700 11 12 13 14 15 11 C 0.000000 12 H 1.088073 0.000000 13 H 2.153709 2.477894 0.000000 14 H 3.372111 4.274787 4.871378 0.000000 15 C 2.857491 3.521784 2.710973 3.674224 0.000000 16 H 3.566283 4.242177 2.755011 4.411314 1.083644 17 C 3.143836 3.956951 3.760121 2.540565 1.422769 18 H 4.022413 4.929691 4.500844 2.602197 2.199795 19 C 3.547599 3.767181 4.238169 4.109922 2.260727 20 H 3.202758 3.171354 4.261876 4.188997 2.911351 21 H 4.624840 4.759605 5.157755 5.008165 3.078412 22 O 3.658686 4.203643 4.604469 3.010229 2.276783 23 O 3.235538 3.504340 3.183893 4.503774 1.384686 16 17 18 19 20 16 H 0.000000 17 C 2.218868 0.000000 18 H 2.604304 1.086262 0.000000 19 C 3.198108 2.267384 3.186772 0.000000 20 H 3.920043 2.915780 3.922932 1.097303 0.000000 21 H 3.843023 3.090832 3.827334 1.097593 1.801423 22 O 3.218466 1.397033 2.081752 1.418892 2.074822 23 O 2.078345 2.280768 3.197346 1.424302 2.072120 21 22 23 21 H 0.000000 22 O 2.063998 0.000000 23 O 2.065747 2.290315 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 -2.042812 0.826904 -0.681451 2 6 0 -0.969369 1.341675 0.266437 3 6 0 -1.110129 -1.361613 0.245967 4 6 0 -2.107945 -0.729408 -0.705982 5 1 0 -3.011929 1.226901 -0.355991 6 1 0 -1.877371 1.229020 -1.689938 7 1 0 -3.117682 -1.053096 -0.416666 8 1 0 -1.955328 -1.114344 -1.722738 9 6 0 -0.786152 0.659003 1.494987 10 1 0 -0.405358 1.187135 2.365767 11 6 0 -0.841602 -0.724439 1.473597 12 1 0 -0.500813 -1.305129 2.328328 13 1 0 -1.021208 -2.444912 0.190562 14 1 0 -0.829750 2.422189 0.261274 15 6 0 0.725788 -0.691585 -0.915432 16 1 0 0.463336 -1.255894 -1.802539 17 6 0 0.709832 0.729216 -0.842356 18 1 0 0.487828 1.346582 -1.708115 19 6 0 2.461374 -0.036797 0.376805 20 1 0 2.298233 -0.092839 1.460464 21 1 0 3.535894 -0.029577 0.153056 22 8 0 1.857768 1.131808 -0.155431 23 8 0 1.854762 -1.156028 -0.261930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9354091 1.0090173 0.9438102 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.2201792069 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.18D-03 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\endo_molecule\endo_molecule_B3LYP_fresh_transitionstate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.013608 -0.000013 0.008177 Ang= -1.82 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) = -500.494538270 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0096 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 0.000576106 -0.000138008 0.000384256 2 6 -0.016276130 0.005703722 -0.010972099 3 6 -0.015905678 -0.005480515 -0.011131365 4 6 0.000524946 0.000011783 0.000016929 5 1 0.000038339 0.000050300 0.000016449 6 1 0.000011483 -0.000005251 0.000013279 7 1 -0.000011029 -0.000041104 -0.000099896 8 1 -0.000045660 0.000037692 0.000005520 9 6 0.000537642 -0.000164288 0.000747599 10 1 0.000046969 -0.000037139 0.000013837 11 6 -0.000414025 -0.000226788 0.000956782 12 1 0.000097809 0.000043134 0.000016702 13 1 0.000189162 0.000135678 0.000102753 14 1 0.000192906 -0.000015228 0.000126946 15 6 0.015359299 0.006602976 0.009645769 16 1 0.000057624 0.000022589 -0.000176369 17 6 0.016168368 -0.007077847 0.010408833 18 1 -0.000562870 0.000182072 -0.000306477 19 6 -0.000096867 0.000081933 -0.000150937 20 1 -0.000064393 -0.000010518 0.000029586 21 1 0.000019349 -0.000000388 -0.000065388 22 8 -0.000075716 0.000081977 -0.000071877 23 8 -0.000367633 0.000243220 0.000489165 ------------------------------------------------------------------- Cartesian Forces: Max 0.016276130 RMS 0.004847067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018731470 RMS 0.002132916 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04281 -0.00048 0.00088 0.00240 0.00338 Eigenvalues --- 0.01353 0.01427 0.01633 0.01678 0.02307 Eigenvalues --- 0.02404 0.02546 0.02712 0.03011 0.03333 Eigenvalues --- 0.03690 0.04068 0.04293 0.04605 0.04626 Eigenvalues --- 0.04777 0.05488 0.05841 0.06252 0.07101 Eigenvalues --- 0.07267 0.08333 0.08458 0.08518 0.08919 Eigenvalues --- 0.09935 0.10258 0.10579 0.11523 0.11756 Eigenvalues --- 0.11765 0.13102 0.15209 0.18114 0.18552 Eigenvalues --- 0.24494 0.24774 0.26802 0.27049 0.28689 Eigenvalues --- 0.31984 0.32179 0.32455 0.32608 0.32757 Eigenvalues --- 0.33239 0.33572 0.34181 0.34736 0.35263 Eigenvalues --- 0.35315 0.35509 0.35737 0.35741 0.36146 Eigenvalues --- 0.36985 0.41252 0.45437 Eigenvectors required to have negative eigenvalues: R7 R11 R18 D67 D69 1 0.60702 0.59829 -0.13297 -0.12856 0.12566 D76 D72 D44 D19 D43 1 -0.11472 0.11468 0.11188 -0.11053 0.10691 RFO step: Lambda0=1.049615328D-02 Lambda=-3.10465747D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.02747122 RMS(Int)= 0.00396548 Iteration 2 RMS(Cart)= 0.00632515 RMS(Int)= 0.00049015 Iteration 3 RMS(Cart)= 0.00001001 RMS(Int)= 0.00049009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87571 0.00002 0.00000 -0.00890 -0.00866 2.86705 R2 2.94394 -0.00052 0.00000 -0.00028 -0.00007 2.94387 R3 2.07449 0.00002 0.00000 0.00171 0.00171 2.07621 R4 2.07536 -0.00001 0.00000 -0.00018 -0.00018 2.07518 R5 2.67845 0.00029 0.00000 -0.02993 -0.02968 2.64877 R6 2.05887 -0.00001 0.00000 -0.00153 -0.00153 2.05735 R7 3.97483 -0.01858 0.00000 0.25077 0.25031 4.22514 R8 2.86686 0.00009 0.00000 0.00090 0.00083 2.86769 R9 2.66255 0.00069 0.00000 -0.01250 -0.01259 2.64996 R10 2.05669 0.00011 0.00000 0.00084 0.00084 2.05753 R11 4.29611 -0.01873 0.00000 -0.09253 -0.09229 4.20383 R12 2.07702 -0.00005 0.00000 -0.00099 -0.00099 2.07603 R13 2.07462 0.00001 0.00000 0.00055 0.00055 2.07517 R14 2.05467 0.00001 0.00000 0.00080 0.00080 2.05546 R15 2.61674 -0.00052 0.00000 0.01441 0.01457 2.63131 R16 2.05616 0.00000 0.00000 -0.00080 -0.00080 2.05536 R17 2.04779 0.00017 0.00000 -0.00010 -0.00010 2.04769 R18 2.68864 0.00220 0.00000 -0.02833 -0.02841 2.66024 R19 2.61668 0.00049 0.00000 0.01061 0.01058 2.62725 R20 2.05274 0.00003 0.00000 -0.00535 -0.00535 2.04739 R21 2.64001 0.00001 0.00000 -0.01477 -0.01455 2.62546 R22 2.07360 0.00002 0.00000 -0.00007 -0.00007 2.07353 R23 2.07415 -0.00001 0.00000 0.00084 0.00084 2.07499 R24 2.68132 0.00027 0.00000 0.00705 0.00686 2.68818 R25 2.69154 0.00009 0.00000 -0.00393 -0.00421 2.68733 A1 1.95761 -0.00024 0.00000 0.00384 0.00405 1.96166 A2 1.89104 0.00011 0.00000 -0.00066 -0.00060 1.89044 A3 1.91970 0.00007 0.00000 0.00246 0.00227 1.92197 A4 1.90897 0.00038 0.00000 -0.00313 -0.00329 1.90568 A5 1.93652 -0.00026 0.00000 0.00118 0.00119 1.93770 A6 1.84608 -0.00003 0.00000 -0.00428 -0.00425 1.84183 A7 2.05801 0.00047 0.00000 0.02676 0.02456 2.08257 A8 2.00747 -0.00025 0.00000 0.01249 0.01111 2.01857 A9 1.70751 -0.00016 0.00000 -0.04638 -0.04593 1.66158 A10 2.05467 -0.00033 0.00000 0.01644 0.01496 2.06963 A11 1.78593 -0.00023 0.00000 -0.04427 -0.04379 1.74214 A12 1.75582 0.00058 0.00000 -0.00331 -0.00294 1.75288 A13 2.07559 0.00045 0.00000 0.00590 0.00519 2.08078 A14 2.02259 -0.00024 0.00000 -0.00490 -0.00464 2.01796 A15 1.65868 -0.00015 0.00000 0.00698 0.00702 1.66570 A16 2.07021 -0.00025 0.00000 -0.00158 -0.00130 2.06891 A17 1.72938 -0.00031 0.00000 0.01599 0.01639 1.74577 A18 1.77355 0.00057 0.00000 -0.02191 -0.02223 1.75132 A19 1.95944 -0.00033 0.00000 0.00220 0.00208 1.96152 A20 1.90548 0.00036 0.00000 0.00025 0.00025 1.90573 A21 1.93805 -0.00016 0.00000 -0.00033 -0.00026 1.93779 A22 1.89267 0.00015 0.00000 -0.00288 -0.00295 1.88971 A23 1.92154 0.00007 0.00000 0.00065 0.00079 1.92233 A24 1.84236 -0.00007 0.00000 -0.00013 -0.00014 1.84221 A25 2.10076 0.00017 0.00000 -0.00355 -0.00378 2.09698 A26 2.05176 -0.00039 0.00000 0.00976 0.01014 2.06191 A27 2.10794 0.00014 0.00000 -0.00817 -0.00837 2.09957 A28 2.06338 -0.00043 0.00000 -0.00214 -0.00226 2.06112 A29 2.09762 0.00020 0.00000 -0.00005 -0.00026 2.09736 A30 2.10426 0.00018 0.00000 -0.00412 -0.00431 2.09995 A31 1.64000 -0.00040 0.00000 -0.02212 -0.02233 1.61766 A32 1.83281 0.00094 0.00000 0.03795 0.03774 1.87054 A33 1.89491 -0.00030 0.00000 -0.02058 -0.02063 1.87428 A34 2.16441 -0.00010 0.00000 0.00376 0.00383 2.16825 A35 1.99232 0.00021 0.00000 0.00138 0.00098 1.99330 A36 1.89637 -0.00029 0.00000 -0.00282 -0.00233 1.89404 A37 1.90371 0.00077 0.00000 -0.03811 -0.03833 1.86539 A38 1.66242 -0.00006 0.00000 -0.04689 -0.04537 1.61705 A39 1.88902 -0.00011 0.00000 -0.01333 -0.01306 1.87596 A40 2.12811 -0.00024 0.00000 0.04408 0.04179 2.16990 A41 1.87949 -0.00036 0.00000 0.01620 0.01529 1.89479 A42 1.97800 0.00014 0.00000 0.01832 0.01599 1.99399 A43 1.92539 0.00000 0.00000 -0.00068 -0.00071 1.92468 A44 1.92758 0.00003 0.00000 -0.00719 -0.00712 1.92046 A45 1.91710 0.00009 0.00000 0.00408 0.00418 1.92129 A46 1.91196 -0.00017 0.00000 -0.00055 -0.00046 1.91150 A47 1.90784 -0.00022 0.00000 0.00388 0.00394 1.91178 A48 1.87318 0.00028 0.00000 0.00060 0.00025 1.87343 A49 1.87198 0.00026 0.00000 -0.00341 -0.00311 1.86887 A50 1.87059 0.00006 0.00000 -0.00165 -0.00194 1.86865 D1 -0.67535 -0.00060 0.00000 0.06113 0.06167 -0.61368 D2 3.06105 -0.00030 0.00000 -0.03499 -0.03505 3.02600 D3 1.21775 -0.00081 0.00000 -0.01038 -0.01053 1.20722 D4 1.43356 -0.00020 0.00000 0.05919 0.05970 1.49327 D5 -1.11323 0.00009 0.00000 -0.03692 -0.03702 -1.15025 D6 -2.95652 -0.00042 0.00000 -0.01232 -0.01250 -2.96902 D7 -2.83943 -0.00014 0.00000 0.05505 0.05552 -2.78391 D8 0.89697 0.00015 0.00000 -0.04107 -0.04120 0.85577 D9 -0.94633 -0.00036 0.00000 -0.01646 -0.01668 -0.96301 D10 0.02487 0.00002 0.00000 -0.03011 -0.02987 -0.00500 D11 2.12425 0.00025 0.00000 -0.03214 -0.03207 2.09218 D12 -2.13469 0.00029 0.00000 -0.03233 -0.03225 -2.16693 D13 -2.07365 -0.00022 0.00000 -0.02964 -0.02949 -2.10314 D14 0.02573 0.00001 0.00000 -0.03168 -0.03169 -0.00597 D15 2.04998 0.00005 0.00000 -0.03187 -0.03187 2.01811 D16 2.17955 -0.00025 0.00000 -0.02323 -0.02304 2.15651 D17 -2.00426 -0.00003 0.00000 -0.02526 -0.02524 -2.02950 D18 0.01999 0.00002 0.00000 -0.02545 -0.02542 -0.00543 D19 -2.65394 0.00017 0.00000 -0.07253 -0.07307 -2.72701 D20 0.71327 0.00057 0.00000 -0.06190 -0.06236 0.65091 D21 -0.12327 -0.00009 0.00000 0.02499 0.02530 -0.09796 D22 -3.03923 0.00030 0.00000 0.03562 0.03601 -3.00323 D23 1.78126 0.00033 0.00000 -0.00017 -0.00002 1.78124 D24 -1.13470 0.00072 0.00000 0.01046 0.01068 -1.12402 D25 -1.12177 -0.00014 0.00000 -0.00448 -0.00524 -1.12701 D26 1.08476 -0.00015 0.00000 0.00752 0.00749 1.09224 D27 3.12120 -0.00006 0.00000 0.00440 0.00370 3.12490 D28 0.98862 0.00024 0.00000 -0.00453 -0.00405 0.98457 D29 -3.08804 0.00023 0.00000 0.00747 0.00868 -3.07936 D30 -1.05160 0.00032 0.00000 0.00435 0.00489 -1.04671 D31 3.11255 0.00002 0.00000 -0.00365 -0.00384 3.10871 D32 -0.96411 0.00001 0.00000 0.00834 0.00889 -0.95522 D33 1.07233 0.00010 0.00000 0.00523 0.00510 1.07743 D34 0.62532 0.00042 0.00000 -0.00374 -0.00361 0.62171 D35 -1.48147 0.00008 0.00000 -0.00351 -0.00324 -1.48471 D36 2.79407 0.00003 0.00000 -0.00210 -0.00185 2.79222 D37 -3.01890 0.00026 0.00000 -0.00549 -0.00560 -3.02450 D38 1.15749 -0.00009 0.00000 -0.00525 -0.00523 1.15226 D39 -0.85016 -0.00013 0.00000 -0.00384 -0.00383 -0.85399 D40 -1.17736 0.00078 0.00000 -0.02777 -0.02814 -1.20549 D41 2.99904 0.00043 0.00000 -0.02753 -0.02777 2.97127 D42 0.99139 0.00038 0.00000 -0.02612 -0.02637 0.96502 D43 -0.66050 -0.00037 0.00000 0.00652 0.00650 -0.65399 D44 2.68222 -0.00012 0.00000 0.04197 0.04177 2.72400 D45 2.99743 -0.00021 0.00000 0.00918 0.00943 3.00687 D46 0.05697 0.00004 0.00000 0.04463 0.04470 0.10167 D47 1.10138 -0.00061 0.00000 0.02580 0.02612 1.12750 D48 -1.83908 -0.00036 0.00000 0.06124 0.06139 -1.77769 D49 -1.08723 0.00013 0.00000 -0.00339 -0.00335 -1.09057 D50 1.12595 0.00014 0.00000 0.00300 0.00270 1.12865 D51 -3.13146 0.00014 0.00000 0.00940 0.00910 -3.12237 D52 3.09489 -0.00023 0.00000 -0.01426 -0.01385 3.08104 D53 -0.97512 -0.00022 0.00000 -0.00788 -0.00781 -0.98292 D54 1.05066 -0.00022 0.00000 -0.00148 -0.00141 1.04925 D55 0.96783 -0.00004 0.00000 -0.01111 -0.01084 0.95699 D56 -3.10218 -0.00003 0.00000 -0.00472 -0.00480 -3.10697 D57 -1.07641 -0.00003 0.00000 0.00168 0.00160 -1.07480 D58 -0.02860 -0.00010 0.00000 0.02933 0.02908 0.00048 D59 2.91107 -0.00034 0.00000 -0.00576 -0.00576 2.90531 D60 -2.94359 0.00029 0.00000 0.03937 0.03917 -2.90442 D61 -0.00392 0.00005 0.00000 0.00427 0.00433 0.00041 D62 -0.00319 0.00001 0.00000 0.00196 0.00193 -0.00126 D63 -1.90983 -0.00036 0.00000 0.06764 0.06887 -1.84097 D64 2.04307 0.00009 0.00000 -0.02535 -0.02560 2.01747 D65 1.83823 0.00018 0.00000 0.00451 0.00429 1.84251 D66 -0.06842 -0.00020 0.00000 0.07019 0.07122 0.00280 D67 -2.39870 0.00025 0.00000 -0.02280 -0.02324 -2.42194 D68 -2.02796 0.00002 0.00000 0.00776 0.00763 -2.02033 D69 2.34858 -0.00036 0.00000 0.07344 0.07456 2.42314 D70 0.01830 0.00010 0.00000 -0.01955 -0.01990 -0.00160 D71 -1.85322 -0.00078 0.00000 -0.03499 -0.03479 -1.88801 D72 2.62649 -0.00024 0.00000 0.00172 0.00202 2.62851 D73 0.13108 0.00002 0.00000 -0.00249 -0.00244 0.12864 D74 1.89493 0.00047 0.00000 -0.00887 -0.00912 1.88581 D75 -0.16085 -0.00017 0.00000 0.03449 0.03479 -0.12606 D76 -2.56789 0.00040 0.00000 -0.06293 -0.06239 -2.63028 D77 -1.84824 -0.00002 0.00000 -0.03826 -0.03817 -1.88641 D78 2.31080 0.00007 0.00000 -0.03239 -0.03242 2.27838 D79 0.24123 0.00028 0.00000 -0.03707 -0.03702 0.20421 D80 1.86634 0.00008 0.00000 0.01864 0.01860 1.88494 D81 -2.30204 0.00000 0.00000 0.02281 0.02289 -2.27914 D82 -0.22980 -0.00017 0.00000 0.02463 0.02465 -0.20515 Item Value Threshold Converged? Maximum Force 0.018731 0.000450 NO RMS Force 0.002133 0.000300 NO Maximum Displacement 0.131670 0.001800 NO RMS Displacement 0.030378 0.001200 NO Predicted change in Energy= 2.670951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078990 -0.778876 -0.697321 2 6 0 1.068624 -1.358321 0.274908 3 6 0 1.061364 1.355489 0.271871 4 6 0 2.077769 0.778953 -0.696314 5 1 0 3.077275 -1.139372 -0.413473 6 1 0 1.900404 -1.172299 -1.706891 7 1 0 3.073675 1.140657 -0.406079 8 1 0 1.904052 1.173493 -1.706293 9 6 0 0.824441 -0.697071 1.486434 10 1 0 0.430770 -1.246206 2.338828 11 6 0 0.820904 0.695354 1.485476 12 1 0 0.424902 1.243985 2.337046 13 1 0 0.935091 2.436263 0.233655 14 1 0 0.944566 -2.439276 0.237314 15 6 0 -0.724105 0.703636 -0.883939 16 1 0 -0.456552 1.313353 -1.738828 17 6 0 -0.727258 -0.704096 -0.885181 18 1 0 -0.460385 -1.314889 -1.739309 19 6 0 -2.463558 0.002202 0.380148 20 1 0 -2.312978 0.001144 1.467029 21 1 0 -3.536027 0.003577 0.144581 22 8 0 -1.851428 -1.144484 -0.197761 23 8 0 -1.848446 1.147168 -0.196900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517177 0.000000 3 C 2.555467 2.713821 0.000000 4 C 1.557830 2.555305 1.517516 0.000000 5 H 1.098681 2.134593 3.279927 2.181509 0.000000 6 H 1.098137 2.157310 3.318011 2.204566 1.749011 7 H 2.181474 3.275494 2.134283 1.098588 2.280044 8 H 2.204625 3.321622 2.157865 1.098134 2.897788 9 C 2.519796 1.401668 2.396726 2.917853 2.980024 10 H 3.486149 2.163145 3.382126 4.003244 3.819761 11 C 2.919031 2.396752 1.402297 2.519307 3.473246 12 H 4.004418 3.382127 2.163900 3.485613 4.503424 13 H 3.537279 3.797157 1.088797 2.217484 4.218163 14 H 2.217519 1.088701 3.796719 3.537345 2.581032 15 C 3.176478 2.967906 2.224569 2.809159 4.250706 16 H 3.448352 3.676837 2.519674 2.791989 4.501150 17 C 2.813523 2.235846 2.963078 3.178567 3.858296 18 H 2.796690 2.529194 3.673076 3.451701 3.782021 19 C 4.733473 3.786609 3.777325 4.731360 5.712605 20 H 4.958047 3.834649 3.827380 4.956178 5.821675 21 H 5.731444 4.803599 4.793733 5.729138 6.734503 22 O 3.978871 2.965779 3.867141 4.403039 4.933424 23 O 4.402820 3.874194 2.954681 3.974942 5.434878 6 7 8 9 10 6 H 0.000000 7 H 2.901456 0.000000 8 H 2.345795 1.749187 0.000000 9 C 3.403067 3.466685 3.854618 0.000000 10 H 4.305012 4.496285 4.938473 1.087705 0.000000 11 C 3.852876 2.975106 3.404294 1.392429 2.156402 12 H 4.936493 3.814631 4.305978 2.156588 2.490199 13 H 4.209427 2.580969 2.509358 3.376312 4.271613 14 H 2.509739 4.214616 4.213113 2.147094 2.470580 15 C 3.329329 3.852593 2.793607 3.158899 3.939777 16 H 3.425599 3.777373 2.364967 4.010618 4.895504 17 C 2.792674 4.252029 3.335170 2.834145 3.468306 18 H 2.365314 4.505196 3.432739 3.526740 4.174934 19 C 4.977886 5.707467 4.980078 3.538897 3.711076 20 H 5.404010 5.815759 5.406266 3.214231 3.137526 21 H 5.862203 6.729364 5.864205 4.615751 4.702356 22 O 4.044068 5.433407 4.663938 3.193269 3.413658 23 O 4.659816 4.926569 4.044775 3.657753 4.165692 11 12 13 14 15 11 C 0.000000 12 H 1.087651 0.000000 13 H 2.147292 2.471047 0.000000 14 H 3.376256 4.271456 4.875550 0.000000 15 C 2.828648 3.462216 2.646496 3.730893 0.000000 16 H 3.522776 4.170674 2.662383 4.466597 1.083593 17 C 3.158368 3.937670 3.725192 2.658165 1.407736 18 H 4.010239 4.893694 4.462184 2.673045 2.208087 19 C 3.534106 3.703333 4.182932 4.194822 2.261774 20 H 3.209904 3.130106 4.242754 4.251993 2.923194 21 H 4.610792 4.694089 5.090853 5.104101 3.074873 22 O 3.655086 4.160734 4.557692 3.111810 2.270956 23 O 3.187469 3.405638 3.097615 4.566404 1.390283 16 17 18 19 20 16 H 0.000000 17 C 2.207282 0.000000 18 H 2.628245 1.083431 0.000000 19 C 3.199570 2.261560 3.199926 0.000000 20 H 3.930105 2.923143 3.929968 1.097263 0.000000 21 H 3.840040 3.074150 3.840179 1.098036 1.801312 22 O 3.218933 1.389333 2.083364 1.422523 2.072926 23 O 2.083873 2.271118 3.219855 1.422074 2.073119 21 22 23 21 H 0.000000 22 O 2.067152 0.000000 23 O 2.066964 2.291654 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 -2.075592 0.774819 -0.700213 2 6 0 -1.064853 1.357544 0.269665 3 6 0 -1.054049 -1.356254 0.272097 4 6 0 -2.072333 -0.783002 -0.696063 5 1 0 -3.074016 1.134584 -0.415929 6 1 0 -1.898695 1.166435 -1.710782 7 1 0 -3.067427 -1.145419 -0.403938 8 1 0 -1.899276 -1.179354 -1.705447 9 6 0 -0.818396 0.699062 1.482238 10 1 0 -0.424451 1.250431 2.333062 11 6 0 -0.813040 -0.693356 1.484086 12 1 0 -0.415329 -1.239749 2.336298 13 1 0 -0.926407 -2.436938 0.235915 14 1 0 -0.942252 2.438582 0.229745 15 6 0 0.729220 -0.704407 -0.887109 16 1 0 0.461469 -1.316198 -1.740453 17 6 0 0.730531 0.703322 -0.891196 18 1 0 0.461866 1.312040 -1.746242 19 6 0 2.469225 0.001847 0.373530 20 1 0 2.319909 0.004904 1.460582 21 1 0 3.541420 0.001396 0.136716 22 8 0 1.854924 1.146564 -0.205978 23 8 0 1.854939 -1.145084 -0.200489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9304496 1.0054280 0.9404920 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 649.6376266579 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 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\endo_molecule\endo_molecule_B3LYP_fresh_transitionstate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.014621 0.000169 -0.008728 Ang= 1.95 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) = -500.491941786 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0095 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 0.000576793 -0.000033378 0.000088400 2 6 -0.010347509 0.003186836 -0.007255931 3 6 -0.010349708 -0.003299345 -0.007130956 4 6 0.000582197 0.000056758 0.000203745 5 1 -0.000056852 0.000016111 -0.000006284 6 1 0.000000484 -0.000023456 0.000047564 7 1 -0.000036091 -0.000002621 -0.000013832 8 1 -0.000023318 0.000002623 0.000051504 9 6 -0.000367334 -0.000926936 0.000524922 10 1 0.000295067 -0.000089799 0.000086808 11 6 -0.000145686 0.001034026 0.000436685 12 1 0.000278365 0.000089136 0.000084004 13 1 0.000026931 0.000071709 0.000096857 14 1 0.000035611 -0.000110417 0.000090885 15 6 0.009900882 0.004382089 0.005899661 16 1 0.000034500 -0.000019946 -0.000005696 17 6 0.009856329 -0.004175551 0.005792816 18 1 0.000156493 -0.000040308 0.000021432 19 6 0.000051627 -0.000030420 -0.000219541 20 1 -0.000109189 0.000004345 0.000114532 21 1 -0.000002264 0.000000230 -0.000074322 22 8 -0.000233406 -0.000442782 0.000659974 23 8 -0.000123921 0.000351094 0.000506774 ------------------------------------------------------------------- Cartesian Forces: Max 0.010349708 RMS 0.003054137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011959864 RMS 0.001369516 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04372 0.00003 0.00089 0.00240 0.00338 Eigenvalues --- 0.01385 0.01427 0.01638 0.01677 0.02306 Eigenvalues --- 0.02404 0.02545 0.02722 0.03009 0.03235 Eigenvalues --- 0.03689 0.04068 0.04284 0.04602 0.04621 Eigenvalues --- 0.04771 0.05454 0.05795 0.06245 0.07095 Eigenvalues --- 0.07266 0.08331 0.08440 0.08512 0.08919 Eigenvalues --- 0.09933 0.10256 0.10578 0.11522 0.11749 Eigenvalues --- 0.11753 0.13096 0.15198 0.18097 0.18549 Eigenvalues --- 0.24491 0.24774 0.26795 0.27048 0.28684 Eigenvalues --- 0.31981 0.32179 0.32455 0.32608 0.32744 Eigenvalues --- 0.33239 0.33571 0.34172 0.34734 0.35263 Eigenvalues --- 0.35314 0.35509 0.35737 0.35740 0.36145 Eigenvalues --- 0.36979 0.41245 0.45381 Eigenvectors required to have negative eigenvalues: R7 R11 D69 D67 R18 1 -0.59614 -0.59542 -0.13935 0.13777 0.13306 D76 D72 D19 D44 D20 1 0.12345 -0.12188 0.10905 -0.10856 0.10770 RFO step: Lambda0=4.547192481D-03 Lambda=-1.62150057D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02235891 RMS(Int)= 0.00092953 Iteration 2 RMS(Cart)= 0.00080574 RMS(Int)= 0.00057429 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00057429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86705 0.00020 0.00000 -0.00538 -0.00530 2.86175 R2 2.94387 -0.00008 0.00000 0.00071 0.00086 2.94473 R3 2.07621 -0.00006 0.00000 0.00045 0.00045 2.07665 R4 2.07518 -0.00004 0.00000 0.00020 0.00020 2.07537 R5 2.64877 0.00039 0.00000 -0.03344 -0.03326 2.61551 R6 2.05735 0.00010 0.00000 -0.00027 -0.00027 2.05708 R7 4.22514 -0.01196 0.00000 0.16010 0.15980 4.38494 R8 2.86769 0.00017 0.00000 -0.00339 -0.00335 2.86434 R9 2.64996 0.00025 0.00000 -0.03024 -0.03020 2.61975 R10 2.05753 0.00006 0.00000 0.00005 0.00005 2.05757 R11 4.20383 -0.01188 0.00000 0.07343 0.07351 4.27734 R12 2.07603 -0.00004 0.00000 -0.00008 -0.00008 2.07595 R13 2.07517 -0.00004 0.00000 0.00019 0.00019 2.07536 R14 2.05546 0.00001 0.00000 0.00006 0.00006 2.05552 R15 2.63131 0.00071 0.00000 0.02831 0.02854 2.65985 R16 2.05536 0.00001 0.00000 -0.00031 -0.00031 2.05506 R17 2.04769 0.00000 0.00000 -0.00417 -0.00417 2.04353 R18 2.66024 0.00163 0.00000 -0.04414 -0.04383 2.61640 R19 2.62725 0.00034 0.00000 0.00167 0.00183 2.62909 R20 2.04739 0.00004 0.00000 -0.00540 -0.00540 2.04199 R21 2.62546 0.00050 0.00000 -0.00409 -0.00380 2.62166 R22 2.07353 0.00010 0.00000 0.00020 0.00020 2.07373 R23 2.07499 0.00002 0.00000 0.00235 0.00235 2.07734 R24 2.68818 0.00026 0.00000 0.00383 0.00331 2.69149 R25 2.68733 0.00031 0.00000 0.00109 0.00051 2.68784 A1 1.96166 -0.00010 0.00000 0.00574 0.00557 1.96723 A2 1.89044 0.00003 0.00000 -0.00318 -0.00309 1.88735 A3 1.92197 0.00002 0.00000 0.00217 0.00217 1.92414 A4 1.90568 0.00028 0.00000 -0.00209 -0.00211 1.90357 A5 1.93770 -0.00018 0.00000 0.00061 0.00071 1.93842 A6 1.84183 -0.00002 0.00000 -0.00405 -0.00407 1.83776 A7 2.08257 0.00019 0.00000 0.02206 0.02045 2.10302 A8 2.01857 -0.00006 0.00000 0.00823 0.00707 2.02564 A9 1.66158 -0.00007 0.00000 -0.03355 -0.03313 1.62846 A10 2.06963 -0.00019 0.00000 0.01089 0.00968 2.07931 A11 1.74214 -0.00021 0.00000 -0.03214 -0.03173 1.71041 A12 1.75288 0.00041 0.00000 -0.01692 -0.01681 1.73607 A13 2.08078 0.00021 0.00000 0.01592 0.01504 2.09582 A14 2.01796 -0.00006 0.00000 0.00455 0.00404 2.02200 A15 1.66570 -0.00009 0.00000 -0.01778 -0.01749 1.64822 A16 2.06891 -0.00021 0.00000 0.00719 0.00676 2.07567 A17 1.74577 -0.00019 0.00000 -0.01493 -0.01456 1.73121 A18 1.75132 0.00041 0.00000 -0.02228 -0.02245 1.72887 A19 1.96152 -0.00007 0.00000 0.00545 0.00525 1.96677 A20 1.90573 0.00028 0.00000 -0.00099 -0.00099 1.90474 A21 1.93779 -0.00022 0.00000 -0.00055 -0.00046 1.93733 A22 1.88971 0.00001 0.00000 -0.00465 -0.00463 1.88509 A23 1.92233 0.00001 0.00000 0.00239 0.00248 1.92481 A24 1.84221 -0.00001 0.00000 -0.00231 -0.00234 1.83987 A25 2.09698 0.00013 0.00000 -0.00212 -0.00213 2.09485 A26 2.06191 -0.00031 0.00000 0.00833 0.00827 2.07018 A27 2.09957 0.00015 0.00000 -0.00897 -0.00897 2.09060 A28 2.06112 -0.00029 0.00000 0.00401 0.00375 2.06487 A29 2.09736 0.00012 0.00000 -0.00076 -0.00077 2.09659 A30 2.09995 0.00014 0.00000 -0.00847 -0.00844 2.09151 A31 1.61766 -0.00023 0.00000 -0.05306 -0.05267 1.56500 A32 1.87054 0.00059 0.00000 0.00967 0.00944 1.87999 A33 1.87428 -0.00030 0.00000 -0.03886 -0.03873 1.83555 A34 2.16825 -0.00009 0.00000 0.03507 0.03437 2.20262 A35 1.99330 0.00020 0.00000 0.01364 0.01098 2.00428 A36 1.89404 -0.00017 0.00000 0.00810 0.00789 1.90193 A37 1.86539 0.00064 0.00000 -0.00897 -0.00906 1.85633 A38 1.61705 -0.00031 0.00000 -0.06621 -0.06485 1.55219 A39 1.87596 -0.00033 0.00000 -0.03891 -0.03868 1.83728 A40 2.16990 -0.00007 0.00000 0.04694 0.04481 2.21471 A41 1.89479 -0.00015 0.00000 0.01371 0.01258 1.90737 A42 1.99399 0.00021 0.00000 0.01875 0.01466 2.00865 A43 1.92468 -0.00002 0.00000 -0.00244 -0.00246 1.92222 A44 1.92046 0.00000 0.00000 -0.00431 -0.00399 1.91647 A45 1.92129 -0.00002 0.00000 -0.00133 -0.00097 1.92031 A46 1.91150 -0.00018 0.00000 0.00204 0.00235 1.91384 A47 1.91178 -0.00017 0.00000 0.00283 0.00310 1.91488 A48 1.87343 0.00040 0.00000 0.00342 0.00212 1.87555 A49 1.86887 -0.00008 0.00000 -0.00339 -0.00386 1.86502 A50 1.86865 -0.00002 0.00000 -0.00223 -0.00301 1.86565 D1 -0.61368 -0.00037 0.00000 0.06153 0.06191 -0.55177 D2 3.02600 -0.00021 0.00000 -0.02584 -0.02584 3.00015 D3 1.20722 -0.00062 0.00000 0.00890 0.00884 1.21606 D4 1.49327 -0.00007 0.00000 0.06038 0.06068 1.55394 D5 -1.15025 0.00009 0.00000 -0.02699 -0.02707 -1.17732 D6 -2.96902 -0.00032 0.00000 0.00775 0.00761 -2.96141 D7 -2.78391 -0.00007 0.00000 0.05494 0.05526 -2.72865 D8 0.85577 0.00009 0.00000 -0.03243 -0.03249 0.82328 D9 -0.96301 -0.00032 0.00000 0.00231 0.00219 -0.96081 D10 -0.00500 0.00000 0.00000 -0.01304 -0.01296 -0.01795 D11 2.09218 0.00017 0.00000 -0.01607 -0.01608 2.07610 D12 -2.16693 0.00020 0.00000 -0.01979 -0.01977 -2.18671 D13 -2.10314 -0.00016 0.00000 -0.01131 -0.01121 -2.11435 D14 -0.00597 0.00001 0.00000 -0.01433 -0.01433 -0.02030 D15 2.01811 0.00004 0.00000 -0.01805 -0.01802 2.00008 D16 2.15651 -0.00019 0.00000 -0.00549 -0.00542 2.15109 D17 -2.02950 -0.00003 0.00000 -0.00852 -0.00854 -2.03804 D18 -0.00543 0.00001 0.00000 -0.01224 -0.01223 -0.01766 D19 -2.72701 0.00021 0.00000 -0.07651 -0.07685 -2.80386 D20 0.65091 0.00031 0.00000 -0.06236 -0.06267 0.58824 D21 -0.09796 0.00008 0.00000 0.01278 0.01296 -0.08501 D22 -3.00323 0.00018 0.00000 0.02694 0.02714 -2.97609 D23 1.78124 0.00037 0.00000 -0.02367 -0.02357 1.75767 D24 -1.12402 0.00047 0.00000 -0.00952 -0.00939 -1.13342 D25 -1.12701 0.00004 0.00000 -0.00390 -0.00407 -1.13109 D26 1.09224 0.00002 0.00000 0.01687 0.01660 1.10885 D27 3.12490 0.00006 0.00000 0.00398 0.00424 3.12913 D28 0.98457 0.00017 0.00000 0.00361 0.00364 0.98821 D29 -3.07936 0.00016 0.00000 0.02438 0.02431 -3.05504 D30 -1.04671 0.00019 0.00000 0.01148 0.01195 -1.03476 D31 3.10871 0.00003 0.00000 -0.00055 -0.00063 3.10807 D32 -0.95522 0.00001 0.00000 0.02022 0.02004 -0.93518 D33 1.07743 0.00005 0.00000 0.00732 0.00768 1.08511 D34 0.62171 0.00041 0.00000 -0.03622 -0.03633 0.58538 D35 -1.48471 0.00009 0.00000 -0.03526 -0.03525 -1.51996 D36 2.79222 0.00009 0.00000 -0.03119 -0.03121 2.76102 D37 -3.02450 0.00022 0.00000 0.02152 0.02146 -3.00304 D38 1.15226 -0.00010 0.00000 0.02248 0.02253 1.17479 D39 -0.85399 -0.00010 0.00000 0.02655 0.02658 -0.82741 D40 -1.20549 0.00063 0.00000 -0.01190 -0.01207 -1.21757 D41 2.97127 0.00031 0.00000 -0.01094 -0.01100 2.96027 D42 0.96502 0.00031 0.00000 -0.00687 -0.00695 0.95807 D43 -0.65399 -0.00035 0.00000 0.04128 0.04141 -0.61258 D44 2.72400 -0.00021 0.00000 0.06690 0.06697 2.79097 D45 3.00687 -0.00020 0.00000 -0.01749 -0.01746 2.98941 D46 0.10167 -0.00007 0.00000 0.00814 0.00810 0.10977 D47 1.12750 -0.00050 0.00000 0.01589 0.01604 1.14354 D48 -1.77769 -0.00036 0.00000 0.04152 0.04160 -1.73609 D49 -1.09057 -0.00001 0.00000 -0.01490 -0.01461 -1.10519 D50 1.12865 -0.00003 0.00000 0.00358 0.00338 1.13203 D51 -3.12237 -0.00008 0.00000 -0.00160 -0.00214 -3.12451 D52 3.08104 -0.00016 0.00000 -0.02351 -0.02283 3.05821 D53 -0.98292 -0.00018 0.00000 -0.00502 -0.00484 -0.98776 D54 1.04925 -0.00023 0.00000 -0.01021 -0.01036 1.03889 D55 0.95699 0.00000 0.00000 -0.01920 -0.01873 0.93825 D56 -3.10697 -0.00003 0.00000 -0.00072 -0.00074 -3.10772 D57 -1.07480 -0.00007 0.00000 -0.00590 -0.00626 -1.08107 D58 0.00048 0.00002 0.00000 0.00982 0.00972 0.01020 D59 2.90531 -0.00012 0.00000 -0.01476 -0.01469 2.89062 D60 -2.90442 0.00013 0.00000 0.02302 0.02291 -2.88151 D61 0.00041 -0.00001 0.00000 -0.00155 -0.00150 -0.00109 D62 -0.00126 -0.00001 0.00000 -0.00046 -0.00045 -0.00171 D63 -1.84097 -0.00008 0.00000 0.06986 0.07107 -1.76990 D64 2.01747 -0.00014 0.00000 -0.04367 -0.04397 1.97350 D65 1.84251 0.00011 0.00000 -0.04453 -0.04520 1.79732 D66 0.00280 0.00004 0.00000 0.02579 0.02633 0.02913 D67 -2.42194 -0.00002 0.00000 -0.08775 -0.08872 -2.51066 D68 -2.02033 0.00011 0.00000 0.03585 0.03598 -1.98435 D69 2.42314 0.00004 0.00000 0.10617 0.10751 2.53065 D70 -0.00160 -0.00002 0.00000 -0.00737 -0.00754 -0.00914 D71 -1.88801 -0.00042 0.00000 -0.03885 -0.03869 -1.92670 D72 2.62851 -0.00008 0.00000 0.03789 0.03803 2.66654 D73 0.12864 0.00003 0.00000 -0.04367 -0.04382 0.08482 D74 1.88581 0.00050 0.00000 0.03173 0.03155 1.91736 D75 -0.12606 0.00000 0.00000 0.05552 0.05582 -0.07024 D76 -2.63028 0.00005 0.00000 -0.05842 -0.05804 -2.68832 D77 -1.88641 -0.00014 0.00000 -0.08097 -0.08073 -1.96714 D78 2.27838 0.00000 0.00000 -0.07650 -0.07665 2.20173 D79 0.20421 0.00008 0.00000 -0.08298 -0.08290 0.12130 D80 1.88494 0.00013 0.00000 0.07445 0.07428 1.95922 D81 -2.27914 -0.00002 0.00000 0.07240 0.07260 -2.20654 D82 -0.20515 -0.00010 0.00000 0.07837 0.07838 -0.12677 Item Value Threshold Converged? Maximum Force 0.011960 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.090098 0.001800 NO RMS Displacement 0.022291 0.001200 NO Predicted change in Energy= 1.609193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083729 -0.780950 -0.701591 2 6 0 1.113051 -1.370961 0.299904 3 6 0 1.080794 1.356587 0.284742 4 6 0 2.076107 0.777316 -0.700793 5 1 0 3.092959 -1.135130 -0.449344 6 1 0 1.880599 -1.176137 -1.705930 7 1 0 3.075746 1.142143 -0.427981 8 1 0 1.886810 1.170501 -1.708606 9 6 0 0.833299 -0.707258 1.481802 10 1 0 0.403412 -1.248755 2.321531 11 6 0 0.822280 0.700226 1.478152 12 1 0 0.383337 1.240001 2.313978 13 1 0 0.934962 2.434411 0.234148 14 1 0 0.972546 -2.449331 0.251559 15 6 0 -0.736030 0.695571 -0.892331 16 1 0 -0.432881 1.337051 -1.708420 17 6 0 -0.750668 -0.688856 -0.902422 18 1 0 -0.440449 -1.334997 -1.711067 19 6 0 -2.471046 0.008862 0.383164 20 1 0 -2.360655 0.001272 1.474940 21 1 0 -3.535960 0.015498 0.110533 22 8 0 -1.841152 -1.140848 -0.173576 23 8 0 -1.828696 1.154167 -0.163391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514371 0.000000 3 C 2.558866 2.727781 0.000000 4 C 1.558285 2.558118 1.515744 0.000000 5 H 1.098917 2.130030 3.285779 2.180520 0.000000 6 H 1.098241 2.156492 3.319210 2.205562 1.746571 7 H 2.181112 3.270731 2.129270 1.098546 2.277438 8 H 2.204772 3.330443 2.158177 1.098233 2.890757 9 C 2.517183 1.384068 2.398679 2.917577 3.003075 10 H 3.490211 2.146043 3.375672 4.004662 3.863201 11 C 2.921714 2.400548 1.386314 2.515119 3.498536 12 H 4.008644 3.377291 2.148915 3.488322 4.540842 13 H 3.540314 3.810104 1.088821 2.218623 4.226788 14 H 2.219621 1.088559 3.807602 3.540632 2.591243 15 C 3.188657 3.018456 2.263469 2.819837 4.267184 16 H 3.439907 3.708989 2.502857 2.761093 4.486480 17 C 2.842995 2.320410 2.991228 3.190763 3.895884 18 H 2.774434 2.541389 3.679954 3.437380 3.757242 19 C 4.748312 3.841431 3.800213 4.737308 5.741075 20 H 5.010160 3.915401 3.885489 5.002092 5.893742 21 H 5.733653 4.855042 4.810748 5.721356 6.751295 22 O 3.976558 3.000741 3.871047 4.393430 4.941815 23 O 4.397886 3.904457 2.950751 3.959584 5.435562 6 7 8 9 10 6 H 0.000000 7 H 2.904471 0.000000 8 H 2.346648 1.747677 0.000000 9 C 3.387967 3.477948 3.848970 0.000000 10 H 4.290431 4.518581 4.929024 1.087735 0.000000 11 C 3.844367 2.984416 3.392611 1.407532 2.164548 12 H 4.923330 3.844083 4.294932 2.164902 2.488848 13 H 4.206446 2.586760 2.505549 3.381872 4.266781 14 H 2.505464 4.217097 4.216790 2.137219 2.459691 15 C 3.318430 3.865835 2.787679 3.172889 3.925257 16 H 3.415890 3.740051 2.325663 3.994988 4.860688 17 C 2.794035 4.268383 3.326174 2.862483 3.469764 18 H 2.326484 4.488448 3.419600 3.494410 4.120848 19 C 4.970448 5.719194 4.971501 3.555071 3.688005 20 H 5.430696 5.871725 5.435350 3.271606 3.149500 21 H 5.835978 6.728595 5.835216 4.636074 4.691003 22 O 4.025020 5.427030 4.647188 3.175053 3.357867 23 O 4.644202 4.911589 4.024046 3.641123 4.114751 11 12 13 14 15 11 C 0.000000 12 H 1.087489 0.000000 13 H 2.137204 2.461015 0.000000 14 H 3.383315 4.267541 4.883918 0.000000 15 C 2.836819 3.439448 2.661716 3.757409 0.000000 16 H 3.483564 4.105523 2.617015 4.489257 1.081387 17 C 3.173460 3.918122 3.726652 2.720370 1.384540 18 H 3.988451 4.848735 4.459154 2.662742 2.209277 19 C 3.538782 3.659406 4.184063 4.233008 2.260252 20 H 3.258777 3.125369 4.280283 4.314203 2.953884 21 H 4.618820 4.659986 5.084837 5.140224 3.050876 22 O 3.634781 4.099356 4.544834 3.132054 2.260605 23 O 3.150936 3.322320 3.071622 4.583049 1.391252 16 17 18 19 20 16 H 0.000000 17 C 2.203388 0.000000 18 H 2.672060 1.080575 0.000000 19 C 3.208259 2.258150 3.211711 0.000000 20 H 3.954036 2.952996 3.952651 1.097369 0.000000 21 H 3.831996 3.046316 3.837219 1.099279 1.800875 22 O 3.237121 1.387324 2.088909 1.424275 2.071696 23 O 2.090182 2.259434 3.243219 1.422343 2.072746 21 22 23 21 H 0.000000 22 O 2.071287 0.000000 23 O 2.070351 2.295071 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 -2.083357 0.761090 -0.704233 2 6 0 -1.110531 1.366799 0.285740 3 6 0 -1.060068 -1.360497 0.295538 4 6 0 -2.065275 -0.797017 -0.689109 5 1 0 -3.093374 1.110870 -0.449012 6 1 0 -1.889051 1.148297 -1.713415 7 1 0 -3.060751 -1.165942 -0.406751 8 1 0 -1.879534 -1.198255 -1.694406 9 6 0 -0.819083 0.715952 1.471952 10 1 0 -0.387694 1.268053 2.303970 11 6 0 -0.798644 -0.691402 1.481218 12 1 0 -0.350968 -1.220477 2.319249 13 1 0 -0.907320 -2.437750 0.253986 14 1 0 -0.977564 2.445586 0.226580 15 6 0 0.745021 -0.698344 -0.898822 16 1 0 0.441180 -1.349360 -1.707065 17 6 0 0.750308 0.685996 -0.921774 18 1 0 0.430804 1.322540 -1.734406 19 6 0 2.483187 0.011680 0.359504 20 1 0 2.379451 0.028652 1.451826 21 1 0 3.546428 0.009603 0.080348 22 8 0 1.842188 1.151967 -0.203902 23 8 0 1.845193 -1.142887 -0.172471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9265244 1.0026161 0.9369152 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 649.1803401874 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 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\endo_molecule\endo_molecule_B3LYP_fresh_transitionstate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003895 -0.000962 -0.002262 Ang= 0.53 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) = -500.490202883 A.U. after 13 cycles NFock= 13 Conv=0.85D-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 0.000607370 0.000025676 -0.000006446 2 6 -0.002273770 -0.000080087 -0.002856060 3 6 -0.001482153 0.000245660 -0.002199961 4 6 0.000404165 -0.000054728 0.000095177 5 1 -0.000036342 0.000006003 -0.000008512 6 1 -0.000013521 0.000034716 0.000032746 7 1 0.000005915 -0.000021563 -0.000018761 8 1 -0.000026694 -0.000010545 0.000049350 9 6 -0.000700751 0.000061925 0.001268009 10 1 0.000319353 -0.000039859 0.000135546 11 6 -0.000627697 -0.000038323 0.000976705 12 1 0.000321356 0.000061364 0.000145929 13 1 0.000106145 0.000070250 0.000082703 14 1 0.000273997 -0.000140051 0.000163916 15 6 0.001181718 0.002952576 0.000374308 16 1 0.000263895 -0.000002595 -0.000075510 17 6 0.001643222 -0.002867637 0.000650406 18 1 0.000360900 -0.000055545 -0.000109258 19 6 -0.000001186 -0.000116378 0.000031981 20 1 -0.000119012 0.000033272 -0.000024341 21 1 0.000007496 -0.000012233 -0.000195239 22 8 -0.000215855 -0.000533641 0.000879622 23 8 0.000001449 0.000481743 0.000607690 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952576 RMS 0.000837761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002267410 RMS 0.000361178 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03935 0.00048 0.00084 0.00168 0.00338 Eigenvalues --- 0.01391 0.01426 0.01647 0.01674 0.02303 Eigenvalues --- 0.02397 0.02541 0.02723 0.02994 0.03124 Eigenvalues --- 0.03686 0.04067 0.04271 0.04581 0.04603 Eigenvalues --- 0.04740 0.05402 0.05744 0.06216 0.07088 Eigenvalues --- 0.07265 0.08322 0.08422 0.08507 0.08905 Eigenvalues --- 0.09925 0.10254 0.10572 0.11520 0.11730 Eigenvalues --- 0.11744 0.13064 0.15152 0.18076 0.18520 Eigenvalues --- 0.24476 0.24767 0.26748 0.27040 0.28654 Eigenvalues --- 0.32022 0.32178 0.32456 0.32611 0.32688 Eigenvalues --- 0.33238 0.33570 0.34139 0.34740 0.35261 Eigenvalues --- 0.35314 0.35513 0.35733 0.35738 0.36140 Eigenvalues --- 0.36972 0.41215 0.45400 Eigenvectors required to have negative eigenvalues: R11 R7 D67 D69 D72 1 0.61358 0.57401 -0.15011 0.14754 0.13229 D76 R18 D43 D20 D34 1 -0.12756 -0.12125 0.11095 -0.10707 -0.10662 RFO step: Lambda0=2.109676914D-04 Lambda=-4.92078780D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.03656705 RMS(Int)= 0.00126218 Iteration 2 RMS(Cart)= 0.00176287 RMS(Int)= 0.00037249 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00037249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86175 0.00044 0.00000 0.00484 0.00504 2.86679 R2 2.94473 0.00028 0.00000 -0.00101 -0.00058 2.94416 R3 2.07665 -0.00004 0.00000 -0.00148 -0.00148 2.07518 R4 2.07537 -0.00004 0.00000 0.00057 0.00057 2.07594 R5 2.61551 0.00146 0.00000 0.00872 0.00861 2.62412 R6 2.05708 0.00010 0.00000 0.00156 0.00156 2.05864 R7 4.38494 -0.00221 0.00000 -0.18028 -0.18034 4.20460 R8 2.86434 0.00035 0.00000 -0.00518 -0.00505 2.85930 R9 2.61975 0.00124 0.00000 -0.00928 -0.00918 2.61057 R10 2.05757 0.00005 0.00000 -0.00096 -0.00096 2.05662 R11 4.27734 -0.00170 0.00000 0.21029 0.21011 4.48744 R12 2.07595 -0.00001 0.00000 0.00158 0.00158 2.07753 R13 2.07536 -0.00004 0.00000 -0.00035 -0.00035 2.07501 R14 2.05552 0.00000 0.00000 -0.00110 -0.00110 2.05442 R15 2.65985 0.00042 0.00000 0.00396 0.00395 2.66380 R16 2.05506 0.00001 0.00000 0.00074 0.00074 2.05579 R17 2.04353 0.00013 0.00000 -0.00287 -0.00287 2.04066 R18 2.61640 0.00227 0.00000 0.00031 0.00019 2.61659 R19 2.62909 0.00028 0.00000 -0.01407 -0.01397 2.61512 R20 2.04199 0.00022 0.00000 0.00325 0.00325 2.04524 R21 2.62166 0.00055 0.00000 0.01314 0.01323 2.63490 R22 2.07373 -0.00004 0.00000 -0.00023 -0.00023 2.07350 R23 2.07734 0.00004 0.00000 0.00255 0.00255 2.07989 R24 2.69149 0.00046 0.00000 -0.00612 -0.00636 2.68513 R25 2.68784 0.00060 0.00000 0.00655 0.00632 2.69415 A1 1.96723 0.00010 0.00000 -0.00045 -0.00019 1.96704 A2 1.88735 -0.00001 0.00000 -0.00068 -0.00081 1.88654 A3 1.92414 -0.00005 0.00000 -0.00154 -0.00158 1.92255 A4 1.90357 -0.00001 0.00000 0.00307 0.00295 1.90652 A5 1.93842 -0.00005 0.00000 -0.00168 -0.00172 1.93670 A6 1.83776 0.00002 0.00000 0.00152 0.00157 1.83933 A7 2.10302 -0.00012 0.00000 -0.00415 -0.00522 2.09780 A8 2.02564 0.00009 0.00000 -0.00698 -0.00698 2.01866 A9 1.62846 0.00012 0.00000 0.03179 0.03185 1.66031 A10 2.07931 -0.00007 0.00000 -0.00754 -0.00773 2.07158 A11 1.71041 0.00002 0.00000 0.02426 0.02447 1.73488 A12 1.73607 0.00009 0.00000 -0.01082 -0.01085 1.72522 A13 2.09582 -0.00009 0.00000 0.01295 0.01150 2.10732 A14 2.02200 0.00010 0.00000 0.00767 0.00751 2.02951 A15 1.64822 0.00005 0.00000 -0.02675 -0.02678 1.62144 A16 2.07567 -0.00007 0.00000 0.00683 0.00622 2.08189 A17 1.73121 -0.00002 0.00000 -0.04546 -0.04494 1.68627 A18 1.72887 0.00011 0.00000 0.01188 0.01189 1.74076 A19 1.96677 0.00017 0.00000 0.00269 0.00287 1.96964 A20 1.90474 -0.00002 0.00000 -0.00188 -0.00203 1.90271 A21 1.93733 -0.00009 0.00000 0.00054 0.00056 1.93790 A22 1.88509 -0.00004 0.00000 0.00076 0.00076 1.88584 A23 1.92481 -0.00006 0.00000 0.00050 0.00038 1.92519 A24 1.83987 0.00003 0.00000 -0.00302 -0.00299 1.83689 A25 2.09485 0.00009 0.00000 0.00250 0.00233 2.09718 A26 2.07018 -0.00012 0.00000 -0.00800 -0.00775 2.06243 A27 2.09060 0.00007 0.00000 0.00226 0.00210 2.09270 A28 2.06487 -0.00006 0.00000 0.00833 0.00876 2.07363 A29 2.09659 0.00006 0.00000 -0.00142 -0.00173 2.09486 A30 2.09151 0.00003 0.00000 -0.00211 -0.00241 2.08910 A31 1.56500 -0.00001 0.00000 -0.02009 -0.01917 1.54582 A32 1.87999 -0.00008 0.00000 -0.04342 -0.04354 1.83645 A33 1.83555 0.00003 0.00000 -0.01522 -0.01511 1.82044 A34 2.20262 -0.00005 0.00000 0.02672 0.02516 2.22778 A35 2.00428 0.00023 0.00000 0.01329 0.01226 2.01654 A36 1.90193 -0.00013 0.00000 0.00980 0.00860 1.91053 A37 1.85633 0.00012 0.00000 0.04276 0.04244 1.89877 A38 1.55219 -0.00015 0.00000 0.00502 0.00524 1.55744 A39 1.83728 -0.00005 0.00000 -0.02025 -0.01985 1.81743 A40 2.21471 -0.00007 0.00000 -0.01263 -0.01315 2.20156 A41 1.90737 -0.00014 0.00000 -0.00735 -0.00725 1.90012 A42 2.00865 0.00026 0.00000 0.00195 0.00181 2.01046 A43 1.92222 0.00005 0.00000 -0.00200 -0.00204 1.92018 A44 1.91647 -0.00011 0.00000 0.00535 0.00568 1.92215 A45 1.92031 -0.00017 0.00000 -0.00754 -0.00716 1.91315 A46 1.91384 -0.00022 0.00000 0.00285 0.00318 1.91703 A47 1.91488 -0.00019 0.00000 -0.00196 -0.00169 1.91319 A48 1.87555 0.00066 0.00000 0.00346 0.00212 1.87768 A49 1.86502 -0.00022 0.00000 0.00411 0.00278 1.86779 A50 1.86565 -0.00015 0.00000 0.00351 0.00220 1.86784 D1 -0.55177 -0.00014 0.00000 -0.02106 -0.02101 -0.57278 D2 3.00015 0.00012 0.00000 0.02913 0.02919 3.02934 D3 1.21606 -0.00006 0.00000 0.02615 0.02635 1.24242 D4 1.55394 -0.00010 0.00000 -0.01796 -0.01799 1.53596 D5 -1.17732 0.00016 0.00000 0.03223 0.03221 -1.14511 D6 -2.96141 -0.00002 0.00000 0.02925 0.02938 -2.93203 D7 -2.72865 -0.00010 0.00000 -0.01734 -0.01741 -2.74606 D8 0.82328 0.00015 0.00000 0.03284 0.03279 0.85606 D9 -0.96081 -0.00003 0.00000 0.02987 0.02995 -0.93086 D10 -0.01795 0.00002 0.00000 0.02666 0.02656 0.00860 D11 2.07610 0.00007 0.00000 0.02805 0.02796 2.10406 D12 -2.18671 0.00004 0.00000 0.02358 0.02346 -2.16325 D13 -2.11435 -0.00002 0.00000 0.02571 0.02568 -2.08867 D14 -0.02030 0.00002 0.00000 0.02710 0.02709 0.00679 D15 2.00008 0.00000 0.00000 0.02263 0.02259 2.02267 D16 2.15109 -0.00001 0.00000 0.02300 0.02301 2.17410 D17 -2.03804 0.00003 0.00000 0.02439 0.02442 -2.01363 D18 -0.01766 0.00001 0.00000 0.01992 0.01992 0.00225 D19 -2.80386 0.00025 0.00000 0.01109 0.01108 -2.79277 D20 0.58824 0.00008 0.00000 0.02523 0.02516 0.61340 D21 -0.08501 0.00003 0.00000 -0.04045 -0.04042 -0.12542 D22 -2.97609 -0.00015 0.00000 -0.02631 -0.02634 -3.00244 D23 1.75767 0.00012 0.00000 -0.04054 -0.04061 1.71706 D24 -1.13342 -0.00005 0.00000 -0.02640 -0.02654 -1.15996 D25 -1.13109 0.00020 0.00000 0.00889 0.00860 -1.12249 D26 1.10885 0.00010 0.00000 0.00618 0.00626 1.11511 D27 3.12913 0.00032 0.00000 0.00744 0.00747 3.13660 D28 0.98821 0.00010 0.00000 0.01473 0.01482 1.00303 D29 -3.05504 0.00000 0.00000 0.01202 0.01248 -3.04256 D30 -1.03476 0.00023 0.00000 0.01328 0.01369 -1.02107 D31 3.10807 0.00006 0.00000 0.01077 0.01059 3.11867 D32 -0.93518 -0.00004 0.00000 0.00806 0.00826 -0.92692 D33 1.08511 0.00019 0.00000 0.00932 0.00946 1.09457 D34 0.58538 0.00011 0.00000 -0.03875 -0.03892 0.54647 D35 -1.51996 0.00006 0.00000 -0.03859 -0.03869 -1.55865 D36 2.76102 0.00008 0.00000 -0.03568 -0.03576 2.72526 D37 -3.00304 -0.00004 0.00000 0.02723 0.02721 -2.97583 D38 1.17479 -0.00009 0.00000 0.02739 0.02744 1.20223 D39 -0.82741 -0.00007 0.00000 0.03029 0.03037 -0.79704 D40 -1.21757 0.00013 0.00000 0.02831 0.02812 -1.18944 D41 2.96027 0.00007 0.00000 0.02847 0.02835 2.98862 D42 0.95807 0.00009 0.00000 0.03138 0.03128 0.98935 D43 -0.61258 -0.00005 0.00000 0.04454 0.04475 -0.56784 D44 2.79097 -0.00021 0.00000 0.02443 0.02458 2.81555 D45 2.98941 0.00006 0.00000 -0.02371 -0.02371 2.96569 D46 0.10977 -0.00010 0.00000 -0.04383 -0.04387 0.06590 D47 1.14354 -0.00002 0.00000 -0.01186 -0.01196 1.13158 D48 -1.73609 -0.00019 0.00000 -0.03197 -0.03212 -1.76821 D49 -1.10519 -0.00009 0.00000 -0.00607 -0.00611 -1.11129 D50 1.13203 -0.00017 0.00000 0.00407 0.00432 1.13634 D51 -3.12451 -0.00033 0.00000 -0.01205 -0.01173 -3.13623 D52 3.05821 -0.00001 0.00000 -0.00443 -0.00527 3.05294 D53 -0.98776 -0.00008 0.00000 0.00570 0.00515 -0.98261 D54 1.03889 -0.00025 0.00000 -0.01042 -0.01089 1.02800 D55 0.93825 0.00004 0.00000 -0.00204 -0.00240 0.93586 D56 -3.10772 -0.00003 0.00000 0.00810 0.00802 -3.09969 D57 -1.08107 -0.00020 0.00000 -0.00802 -0.00802 -1.08908 D58 0.01020 -0.00002 0.00000 -0.03819 -0.03818 -0.02798 D59 2.89062 0.00015 0.00000 -0.01804 -0.01799 2.87263 D60 -2.88151 -0.00019 0.00000 -0.02412 -0.02418 -2.90569 D61 -0.00109 -0.00002 0.00000 -0.00397 -0.00399 -0.00508 D62 -0.00171 -0.00002 0.00000 -0.00679 -0.00685 -0.00856 D63 -1.76990 0.00011 0.00000 -0.04303 -0.04257 -1.81247 D64 1.97350 -0.00008 0.00000 -0.01205 -0.01191 1.96159 D65 1.79732 -0.00012 0.00000 -0.05617 -0.05696 1.74035 D66 0.02913 0.00001 0.00000 -0.09241 -0.09269 -0.06356 D67 -2.51066 -0.00018 0.00000 -0.06143 -0.06202 -2.57268 D68 -1.98435 0.00005 0.00000 0.02847 0.02843 -1.95592 D69 2.53065 0.00018 0.00000 -0.00777 -0.00729 2.52336 D70 -0.00914 -0.00001 0.00000 0.02321 0.02337 0.01423 D71 -1.92670 0.00005 0.00000 -0.02114 -0.02086 -1.94756 D72 2.66654 -0.00004 0.00000 0.00520 0.00488 2.67143 D73 0.08482 -0.00009 0.00000 -0.07444 -0.07452 0.01031 D74 1.91736 0.00015 0.00000 0.07301 0.07290 1.99025 D75 -0.07024 0.00010 0.00000 0.03726 0.03735 -0.03289 D76 -2.68832 0.00004 0.00000 0.06930 0.06957 -2.61875 D77 -1.96714 -0.00022 0.00000 -0.07859 -0.07833 -2.04547 D78 2.20173 -0.00007 0.00000 -0.08132 -0.08147 2.12026 D79 0.12130 -0.00010 0.00000 -0.08259 -0.08247 0.03883 D80 1.95922 0.00025 0.00000 0.10062 0.10043 2.05965 D81 -2.20654 0.00007 0.00000 0.09203 0.09227 -2.11427 D82 -0.12677 0.00008 0.00000 0.09638 0.09639 -0.03038 Item Value Threshold Converged? Maximum Force 0.002267 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.158109 0.001800 NO RMS Displacement 0.037423 0.001200 NO Predicted change in Energy=-1.830220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067835 -0.769623 -0.716658 2 6 0 1.070912 -1.345479 0.271238 3 6 0 1.144874 1.384359 0.311041 4 6 0 2.103065 0.787831 -0.696639 5 1 0 3.063162 -1.157320 -0.461869 6 1 0 1.858826 -1.145082 -1.727665 7 1 0 3.118882 1.119900 -0.438796 8 1 0 1.909772 1.199285 -1.696167 9 6 0 0.821817 -0.694107 1.472049 10 1 0 0.379967 -1.234798 2.305307 11 6 0 0.844469 0.715300 1.481739 12 1 0 0.414543 1.255452 2.322502 13 1 0 1.004735 2.462548 0.263105 14 1 0 0.927057 -2.424188 0.221703 15 6 0 -0.766686 0.676301 -0.906977 16 1 0 -0.457403 1.322171 -1.715254 17 6 0 -0.730090 -0.707328 -0.868804 18 1 0 -0.431221 -1.360518 -1.678360 19 6 0 -2.486688 -0.019194 0.381621 20 1 0 -2.444323 0.013492 1.477562 21 1 0 -3.534504 -0.043111 0.045622 22 8 0 -1.799470 -1.165667 -0.100364 23 8 0 -1.837440 1.130160 -0.156934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517038 0.000000 3 C 2.558839 2.731130 0.000000 4 C 1.557981 2.559910 1.513074 0.000000 5 H 1.098136 2.131176 3.276789 2.181860 0.000000 6 H 1.098540 2.157912 3.326277 2.204273 1.747231 7 H 2.179955 3.282746 2.128121 1.099379 2.278018 8 H 2.204773 3.324183 2.155969 1.098050 2.899550 9 C 2.519662 1.388625 2.402566 2.922489 2.996369 10 H 3.492500 2.151068 3.379669 4.008962 3.855231 11 C 2.921398 2.400708 1.381454 2.516874 3.493840 12 H 4.008839 3.376883 2.143823 3.490700 4.537551 13 H 3.540769 3.808610 1.088314 2.220837 4.226837 14 H 2.217990 1.089385 3.815816 3.541668 2.575882 15 C 3.187700 2.975324 2.374653 2.879611 4.269429 16 H 3.427773 3.660363 2.583996 2.806973 4.484778 17 C 2.802751 2.224980 3.046748 3.208100 3.841464 18 H 2.742136 2.461212 3.738468 3.464360 3.705652 19 C 4.744790 3.798385 3.893993 4.783280 5.727795 20 H 5.078133 3.957132 4.015269 5.099558 5.955215 21 H 5.700447 4.791338 4.899459 5.746617 6.710306 22 O 3.936079 2.899915 3.916765 4.404711 4.876058 23 O 4.378772 3.843258 3.029491 3.991999 5.416775 6 7 8 9 10 6 H 0.000000 7 H 2.894661 0.000000 8 H 2.345132 1.746204 0.000000 9 C 3.393661 3.495490 3.847879 0.000000 10 H 4.296504 4.536117 4.927155 1.087151 0.000000 11 C 3.845805 3.004182 3.386473 1.409622 2.167236 12 H 4.924669 3.867375 4.288189 2.165622 2.490549 13 H 4.208043 2.600959 2.500734 3.385184 4.269811 14 H 2.510845 4.219112 4.215864 2.137199 2.460765 15 C 3.299133 3.938732 2.838972 3.171928 3.909717 16 H 3.384140 3.802640 2.370440 3.982547 4.837788 17 C 2.762564 4.282318 3.359847 2.808591 3.403738 18 H 2.300687 4.504689 3.468884 3.455328 4.067363 19 C 4.959859 5.778670 5.013058 3.548344 3.660051 20 H 5.489341 5.987137 5.516956 3.341916 3.196874 21 H 5.783329 6.771617 5.849574 4.629906 4.674332 22 O 4.003956 5.434016 4.679537 3.092895 3.246841 23 O 4.615876 4.964341 4.051619 3.612919 4.070940 11 12 13 14 15 11 C 0.000000 12 H 1.087880 0.000000 13 H 2.136265 2.458968 0.000000 14 H 3.383917 4.267994 4.887528 0.000000 15 C 2.881546 3.487155 2.774473 3.708870 0.000000 16 H 3.504844 4.131370 2.711496 4.438889 1.079869 17 C 3.166726 3.917539 3.786679 2.623538 1.384638 18 H 3.990318 4.854432 4.521846 2.566428 2.203679 19 C 3.584180 3.716030 4.285221 4.178902 2.258894 20 H 3.362842 3.229474 4.400998 4.345764 2.989951 21 H 4.670442 4.739770 5.189442 5.060243 3.014268 22 O 3.609917 4.078473 4.599958 3.020190 2.260556 23 O 3.170173 3.351824 3.166962 4.518761 1.383859 16 17 18 19 20 16 H 0.000000 17 C 2.215784 0.000000 18 H 2.683071 1.082295 0.000000 19 C 3.211564 2.263344 3.204312 0.000000 20 H 3.981780 2.993929 3.987522 1.097247 0.000000 21 H 3.799109 3.023590 3.786561 1.100630 1.800598 22 O 3.255511 1.394327 2.097652 1.420908 2.072704 23 O 2.090391 2.260386 3.239702 1.425685 2.070466 21 22 23 21 H 0.000000 22 O 2.071663 0.000000 23 O 2.073070 2.296838 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 -2.050401 0.819262 -0.685111 2 6 0 -1.028963 1.357073 0.299179 3 6 0 -1.151313 -1.371277 0.284857 4 6 0 -2.113279 -0.737411 -0.696075 5 1 0 -3.034778 1.219158 -0.407642 6 1 0 -1.849497 1.211613 -1.691336 7 1 0 -3.131011 -1.056719 -0.429807 8 1 0 -1.942040 -1.131643 -1.706506 9 6 0 -0.774063 0.676938 1.482700 10 1 0 -0.310441 1.192559 2.320009 11 6 0 -0.821860 -0.731753 1.464216 12 1 0 -0.389446 -1.296522 2.287342 13 1 0 -1.031261 -2.450562 0.213026 14 1 0 -0.866513 2.433865 0.269324 15 6 0 0.754629 -0.672246 -0.947102 16 1 0 0.422016 -1.295860 -1.763552 17 6 0 0.743430 0.710740 -0.880403 18 1 0 0.444524 1.385554 -1.672011 19 6 0 2.505496 -0.033760 0.329378 20 1 0 2.478584 -0.088144 1.424946 21 1 0 3.548547 -0.021455 -0.021735 22 8 0 1.831988 1.134296 -0.118963 23 8 0 1.827920 -1.160202 -0.222525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9316026 1.0019909 0.9347503 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 649.0497671772 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.12D-03 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\endo_molecule\endo_molecule_B3LYP_fresh_transitionstate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.016662 -0.002069 0.010155 Ang= -2.25 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) = -500.490083456 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 -0.000000889 -0.000123582 0.000460557 2 6 -0.000307699 0.000419476 0.000455447 3 6 -0.002316203 -0.000045225 -0.002334352 4 6 0.000596121 -0.000002229 -0.000196316 5 1 0.000094241 0.000044372 0.000126993 6 1 0.000014241 0.000016690 0.000035312 7 1 -0.000098050 -0.000004569 -0.000094939 8 1 -0.000120270 0.000011488 0.000010496 9 6 0.000798821 -0.000352659 -0.000608977 10 1 0.000224045 -0.000053834 0.000075151 11 6 -0.001063488 -0.000557927 0.000947261 12 1 0.000269244 0.000032855 0.000055986 13 1 0.000488399 0.000250893 0.000212603 14 1 -0.000072710 0.000190821 -0.000027071 15 6 0.001393739 -0.000149867 0.000427961 16 1 0.000550190 0.000117680 -0.000157998 17 6 0.000589555 -0.001587148 0.000094474 18 1 -0.000603441 0.000372282 -0.000080940 19 6 -0.000144721 0.000546315 -0.000067945 20 1 0.000149218 -0.000154886 -0.000358700 21 1 -0.000005054 0.000055529 -0.000255426 22 8 0.000403085 0.000098537 -0.000326434 23 8 -0.000838374 0.000874988 0.001606856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334352 RMS 0.000622593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001898964 RMS 0.000281490 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03894 0.00050 0.00080 0.00296 0.00434 Eigenvalues --- 0.01390 0.01426 0.01648 0.01680 0.02303 Eigenvalues --- 0.02397 0.02540 0.02720 0.03057 0.03116 Eigenvalues --- 0.03686 0.04067 0.04270 0.04573 0.04602 Eigenvalues --- 0.04737 0.05398 0.05736 0.06253 0.07086 Eigenvalues --- 0.07266 0.08319 0.08416 0.08508 0.08900 Eigenvalues --- 0.09916 0.10254 0.10568 0.11518 0.11728 Eigenvalues --- 0.11749 0.13051 0.15133 0.18064 0.18508 Eigenvalues --- 0.24466 0.24771 0.26654 0.27033 0.28588 Eigenvalues --- 0.31986 0.32180 0.32457 0.32607 0.32648 Eigenvalues --- 0.33239 0.33570 0.34126 0.34740 0.35259 Eigenvalues --- 0.35315 0.35513 0.35735 0.35746 0.36147 Eigenvalues --- 0.36965 0.41163 0.45384 Eigenvectors required to have negative eigenvalues: R7 R11 D69 D67 D76 1 0.59631 0.59287 0.14899 -0.14879 -0.13433 D72 R18 D20 D43 D34 1 0.13024 -0.12100 -0.10894 0.10879 -0.10513 RFO step: Lambda0=5.120287861D-05 Lambda=-5.02279695D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03658186 RMS(Int)= 0.00124398 Iteration 2 RMS(Cart)= 0.00152170 RMS(Int)= 0.00039552 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00039552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86679 -0.00019 0.00000 -0.00400 -0.00386 2.86293 R2 2.94416 -0.00004 0.00000 -0.00044 -0.00007 2.94409 R3 2.07518 0.00010 0.00000 0.00118 0.00118 2.07636 R4 2.07594 -0.00004 0.00000 -0.00053 -0.00053 2.07541 R5 2.62412 -0.00062 0.00000 -0.01009 -0.01008 2.61404 R6 2.05864 -0.00018 0.00000 -0.00091 -0.00091 2.05773 R7 4.20460 0.00012 0.00000 0.14069 0.14060 4.34520 R8 2.85930 0.00022 0.00000 0.00318 0.00333 2.86262 R9 2.61057 0.00104 0.00000 0.00444 0.00431 2.61488 R10 2.05662 0.00018 0.00000 0.00129 0.00129 2.05791 R11 4.48744 -0.00190 0.00000 -0.11356 -0.11361 4.37384 R12 2.07753 -0.00011 0.00000 -0.00124 -0.00124 2.07629 R13 2.07501 0.00002 0.00000 0.00067 0.00067 2.07569 R14 2.05442 -0.00001 0.00000 0.00035 0.00035 2.05476 R15 2.66380 0.00000 0.00000 0.00480 0.00466 2.66846 R16 2.05579 -0.00005 0.00000 -0.00094 -0.00094 2.05485 R17 2.04066 0.00035 0.00000 0.00235 0.00235 2.04300 R18 2.61659 0.00056 0.00000 -0.00389 -0.00394 2.61264 R19 2.61512 0.00132 0.00000 0.00938 0.00942 2.62454 R20 2.04524 -0.00033 0.00000 -0.00243 -0.00243 2.04281 R21 2.63490 -0.00055 0.00000 -0.00960 -0.00952 2.62537 R22 2.07350 -0.00036 0.00000 -0.00101 -0.00101 2.07248 R23 2.07989 0.00008 0.00000 0.00357 0.00357 2.08346 R24 2.68513 0.00043 0.00000 0.00403 0.00389 2.68902 R25 2.69415 -0.00033 0.00000 -0.00462 -0.00477 2.68938 A1 1.96704 0.00021 0.00000 0.00243 0.00251 1.96955 A2 1.88654 -0.00010 0.00000 -0.00242 -0.00241 1.88412 A3 1.92255 -0.00003 0.00000 0.00200 0.00195 1.92450 A4 1.90652 0.00000 0.00000 -0.00115 -0.00123 1.90529 A5 1.93670 -0.00016 0.00000 -0.00043 -0.00040 1.93630 A6 1.83933 0.00007 0.00000 -0.00075 -0.00074 1.83859 A7 2.09780 0.00002 0.00000 0.00646 0.00596 2.10376 A8 2.01866 0.00000 0.00000 0.00556 0.00560 2.02426 A9 1.66031 -0.00009 0.00000 -0.01207 -0.01225 1.64806 A10 2.07158 -0.00008 0.00000 0.00475 0.00443 2.07601 A11 1.73488 0.00011 0.00000 -0.03100 -0.03073 1.70415 A12 1.72522 0.00009 0.00000 0.00747 0.00750 1.73272 A13 2.10732 -0.00017 0.00000 0.00059 0.00026 2.10758 A14 2.02951 -0.00004 0.00000 -0.00398 -0.00383 2.02567 A15 1.62144 0.00014 0.00000 0.01700 0.01692 1.63836 A16 2.08189 0.00011 0.00000 -0.00456 -0.00465 2.07724 A17 1.68627 0.00005 0.00000 0.01078 0.01089 1.69716 A18 1.74076 0.00007 0.00000 -0.00688 -0.00689 1.73387 A19 1.96964 -0.00016 0.00000 -0.00082 -0.00076 1.96888 A20 1.90271 -0.00001 0.00000 0.00267 0.00261 1.90533 A21 1.93790 0.00014 0.00000 -0.00068 -0.00067 1.93722 A22 1.88584 0.00012 0.00000 0.00215 0.00210 1.88795 A23 1.92519 -0.00005 0.00000 -0.00329 -0.00329 1.92190 A24 1.83689 -0.00002 0.00000 0.00023 0.00025 1.83713 A25 2.09718 -0.00009 0.00000 0.00065 0.00048 2.09766 A26 2.06243 0.00020 0.00000 0.00491 0.00515 2.06758 A27 2.09270 -0.00012 0.00000 -0.00179 -0.00198 2.09072 A28 2.07363 -0.00024 0.00000 -0.00406 -0.00393 2.06970 A29 2.09486 0.00011 0.00000 0.00196 0.00190 2.09676 A30 2.08910 0.00018 0.00000 0.00252 0.00245 2.09155 A31 1.54582 -0.00040 0.00000 -0.00845 -0.00848 1.53734 A32 1.83645 0.00044 0.00000 0.02956 0.02943 1.86588 A33 1.82044 -0.00025 0.00000 -0.02537 -0.02491 1.79553 A34 2.22778 -0.00007 0.00000 -0.00410 -0.00398 2.22380 A35 2.01654 0.00007 0.00000 0.00708 0.00720 2.02374 A36 1.91053 0.00010 0.00000 -0.00220 -0.00248 1.90805 A37 1.89877 -0.00042 0.00000 -0.02874 -0.02878 1.86998 A38 1.55744 0.00046 0.00000 -0.00703 -0.00669 1.55075 A39 1.81743 0.00029 0.00000 -0.01725 -0.01698 1.80045 A40 2.20156 -0.00008 0.00000 0.01748 0.01705 2.21861 A41 1.90012 -0.00012 0.00000 0.00474 0.00354 1.90366 A42 2.01046 0.00002 0.00000 0.01060 0.01045 2.02091 A43 1.92018 0.00021 0.00000 -0.00142 -0.00146 1.91872 A44 1.92215 -0.00036 0.00000 -0.00627 -0.00564 1.91650 A45 1.91315 -0.00004 0.00000 0.00256 0.00305 1.91620 A46 1.91703 -0.00003 0.00000 0.00010 0.00053 1.91755 A47 1.91319 -0.00020 0.00000 0.00349 0.00406 1.91725 A48 1.87768 0.00043 0.00000 0.00166 -0.00047 1.87721 A49 1.86779 0.00017 0.00000 0.00171 -0.00083 1.86696 A50 1.86784 -0.00057 0.00000 -0.00076 -0.00336 1.86449 D1 -0.57278 -0.00022 0.00000 0.01084 0.01093 -0.56185 D2 3.02934 -0.00008 0.00000 -0.02841 -0.02837 3.00097 D3 1.24242 -0.00013 0.00000 -0.03175 -0.03161 1.21081 D4 1.53596 -0.00015 0.00000 0.00928 0.00931 1.54527 D5 -1.14511 -0.00001 0.00000 -0.02998 -0.02999 -1.17510 D6 -2.93203 -0.00007 0.00000 -0.03331 -0.03323 -2.96526 D7 -2.74606 -0.00014 0.00000 0.00810 0.00812 -2.73794 D8 0.85606 0.00000 0.00000 -0.03116 -0.03118 0.82488 D9 -0.93086 -0.00006 0.00000 -0.03449 -0.03442 -0.96528 D10 0.00860 -0.00005 0.00000 0.00182 0.00188 0.01048 D11 2.10406 -0.00001 0.00000 0.00584 0.00584 2.10990 D12 -2.16325 0.00004 0.00000 0.00731 0.00731 -2.15594 D13 -2.08867 -0.00006 0.00000 0.00409 0.00415 -2.08452 D14 0.00679 -0.00003 0.00000 0.00811 0.00812 0.01491 D15 2.02267 0.00002 0.00000 0.00959 0.00958 2.03225 D16 2.17410 -0.00005 0.00000 0.00594 0.00601 2.18011 D17 -2.01363 -0.00001 0.00000 0.00996 0.00998 -2.00365 D18 0.00225 0.00004 0.00000 0.01143 0.01144 0.01369 D19 -2.79277 0.00020 0.00000 -0.00793 -0.00800 -2.80077 D20 0.61340 0.00024 0.00000 -0.02348 -0.02354 0.58986 D21 -0.12542 0.00008 0.00000 0.03272 0.03277 -0.09266 D22 -3.00244 0.00012 0.00000 0.01717 0.01722 -2.98521 D23 1.71706 0.00023 0.00000 0.02407 0.02419 1.74125 D24 -1.15996 0.00027 0.00000 0.00852 0.00865 -1.15131 D25 -1.12249 -0.00004 0.00000 -0.00171 -0.00174 -1.12422 D26 1.11511 -0.00003 0.00000 0.00709 0.00716 1.12227 D27 3.13660 0.00015 0.00000 0.01431 0.01451 -3.13207 D28 1.00303 -0.00001 0.00000 -0.00451 -0.00426 0.99877 D29 -3.04256 -0.00001 0.00000 0.00429 0.00464 -3.03792 D30 -1.02107 0.00017 0.00000 0.01152 0.01199 -1.00908 D31 3.11867 -0.00003 0.00000 -0.00611 -0.00609 3.11258 D32 -0.92692 -0.00003 0.00000 0.00269 0.00281 -0.92412 D33 1.09457 0.00015 0.00000 0.00992 0.01016 1.10473 D34 0.54647 0.00004 0.00000 -0.00499 -0.00501 0.54146 D35 -1.55865 0.00008 0.00000 -0.00929 -0.00925 -1.56790 D36 2.72526 0.00006 0.00000 -0.00903 -0.00897 2.71628 D37 -2.97583 -0.00022 0.00000 -0.02851 -0.02857 -3.00440 D38 1.20223 -0.00019 0.00000 -0.03281 -0.03281 1.16942 D39 -0.79704 -0.00020 0.00000 -0.03255 -0.03254 -0.82958 D40 -1.18944 -0.00008 0.00000 -0.02812 -0.02825 -1.21770 D41 2.98862 -0.00004 0.00000 -0.03242 -0.03250 2.95612 D42 0.98935 -0.00006 0.00000 -0.03216 -0.03222 0.95712 D43 -0.56784 -0.00001 0.00000 -0.00650 -0.00650 -0.57434 D44 2.81555 -0.00024 0.00000 -0.00881 -0.00880 2.80675 D45 2.96569 0.00030 0.00000 0.01755 0.01753 2.98322 D46 0.06590 0.00007 0.00000 0.01524 0.01523 0.08113 D47 1.13158 0.00016 0.00000 0.02029 0.02028 1.15187 D48 -1.76821 -0.00007 0.00000 0.01798 0.01798 -1.75023 D49 -1.11129 0.00002 0.00000 -0.00434 -0.00437 -1.11566 D50 1.13634 -0.00011 0.00000 -0.00592 -0.00582 1.13053 D51 -3.13623 0.00008 0.00000 -0.00693 -0.00750 3.13945 D52 3.05294 0.00017 0.00000 -0.00918 -0.00923 3.04371 D53 -0.98261 0.00004 0.00000 -0.01076 -0.01068 -0.99329 D54 1.02800 0.00022 0.00000 -0.01177 -0.01236 1.01564 D55 0.93586 0.00002 0.00000 -0.00570 -0.00564 0.93021 D56 -3.09969 -0.00011 0.00000 -0.00728 -0.00709 -3.10678 D57 -1.08908 0.00007 0.00000 -0.00829 -0.00877 -1.09786 D58 -0.02798 -0.00013 0.00000 0.02129 0.02129 -0.00668 D59 2.87263 0.00009 0.00000 0.02352 0.02351 2.89614 D60 -2.90569 -0.00009 0.00000 0.00540 0.00543 -2.90026 D61 -0.00508 0.00013 0.00000 0.00763 0.00765 0.00257 D62 -0.00856 0.00012 0.00000 0.00611 0.00614 -0.00242 D63 -1.81247 -0.00011 0.00000 0.03031 0.03063 -1.78183 D64 1.96159 0.00018 0.00000 -0.02652 -0.02635 1.93525 D65 1.74035 -0.00009 0.00000 0.01779 0.01766 1.75801 D66 -0.06356 -0.00031 0.00000 0.04199 0.04215 -0.02141 D67 -2.57268 -0.00003 0.00000 -0.01484 -0.01483 -2.58751 D68 -1.95592 0.00014 0.00000 0.02171 0.02150 -1.93442 D69 2.52336 -0.00008 0.00000 0.04591 0.04600 2.56935 D70 0.01423 0.00020 0.00000 -0.01092 -0.01099 0.00325 D71 -1.94756 -0.00068 0.00000 -0.08699 -0.08694 -2.03450 D72 2.67143 -0.00011 0.00000 -0.06663 -0.06670 2.60473 D73 0.01031 -0.00026 0.00000 -0.06652 -0.06654 -0.05623 D74 1.99025 -0.00046 0.00000 0.04459 0.04440 2.03465 D75 -0.03289 -0.00006 0.00000 0.08411 0.08404 0.05115 D76 -2.61875 0.00022 0.00000 0.03112 0.03123 -2.58752 D77 -2.04547 -0.00007 0.00000 -0.12422 -0.12398 -2.16945 D78 2.12026 -0.00008 0.00000 -0.11847 -0.11888 2.00138 D79 0.03883 -0.00007 0.00000 -0.12371 -0.12380 -0.08497 D80 2.05965 0.00001 0.00000 0.11225 0.11180 2.17145 D81 -2.11427 0.00011 0.00000 0.11430 0.11449 -1.99978 D82 -0.03038 0.00021 0.00000 0.11736 0.11715 0.08677 Item Value Threshold Converged? Maximum Force 0.001899 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.215346 0.001800 NO RMS Displacement 0.036640 0.001200 NO Predicted change in Energy=-2.691706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090682 -0.777553 -0.712677 2 6 0 1.116549 -1.365399 0.287682 3 6 0 1.123410 1.368029 0.293570 4 6 0 2.088687 0.780390 -0.715213 5 1 0 3.097055 -1.136559 -0.456547 6 1 0 1.888434 -1.171984 -1.717511 7 1 0 3.097787 1.142815 -0.475291 8 1 0 1.871731 1.172019 -1.718236 9 6 0 0.844449 -0.707532 1.473712 10 1 0 0.414292 -1.248804 2.312930 11 6 0 0.844024 0.704556 1.475290 12 1 0 0.415884 1.244495 2.316454 13 1 0 0.980128 2.446539 0.246676 14 1 0 0.975521 -2.444032 0.238945 15 6 0 -0.755864 0.688177 -0.873993 16 1 0 -0.449166 1.343321 -1.677436 17 6 0 -0.753335 -0.694366 -0.870078 18 1 0 -0.460352 -1.348455 -1.679341 19 6 0 -2.508049 0.000932 0.373477 20 1 0 -2.558279 0.003292 1.469034 21 1 0 -3.526203 0.000392 -0.049497 22 8 0 -1.797801 -1.147975 -0.074183 23 8 0 -1.797491 1.148086 -0.078766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514997 0.000000 3 C 2.559622 2.733443 0.000000 4 C 1.557946 2.560325 1.514834 0.000000 5 H 1.098761 2.128062 3.275807 2.181377 0.000000 6 H 1.098258 2.157316 3.328869 2.203739 1.747011 7 H 2.181382 3.286118 2.130736 1.098726 2.279451 8 H 2.204522 3.321520 2.155404 1.098407 2.902208 9 C 2.517597 1.383292 2.403853 2.924626 2.997366 10 H 3.490939 2.146716 3.380603 4.011344 3.857437 11 C 2.921986 2.401957 1.383733 2.520564 3.492542 12 H 4.008648 3.379112 2.146606 3.493519 4.532950 13 H 3.542380 3.814599 1.088997 2.220403 4.220722 14 H 2.219532 1.088905 3.815320 3.542098 2.587296 15 C 3.205808 3.012074 2.314535 2.850471 4.283562 16 H 3.446693 3.694634 2.521601 2.771906 4.496227 17 C 2.849584 2.299382 3.021543 3.205617 3.897698 18 H 2.787139 2.521127 3.712137 3.458197 3.767661 19 C 4.788956 3.874524 3.881087 4.787775 5.779275 20 H 5.194460 4.095518 4.098665 5.193179 6.081934 21 H 5.709150 4.851208 4.858706 5.707764 6.732450 22 O 3.957927 2.944767 3.872853 4.385693 4.909781 23 O 4.384953 3.865685 2.952739 3.955078 5.414693 6 7 8 9 10 6 H 0.000000 7 H 2.892048 0.000000 8 H 2.344062 1.746133 0.000000 9 C 3.389620 3.507127 3.844029 0.000000 10 H 4.292254 4.549194 4.922886 1.087334 0.000000 11 C 3.847879 3.012688 3.387228 1.412089 2.168392 12 H 4.927540 3.872569 4.289927 2.168938 2.493302 13 H 4.216250 2.589482 2.506041 3.387063 4.271432 14 H 2.505840 4.228430 4.208275 2.134775 2.458650 15 C 3.341262 3.900806 2.801983 3.165553 3.908661 16 H 3.434056 3.750498 2.327568 3.976076 4.836082 17 C 2.815174 4.285118 3.330726 2.836625 3.435446 18 H 2.355716 4.507385 3.434081 3.472036 4.088173 19 C 5.007697 5.783572 4.992913 3.598844 3.723358 20 H 5.595409 6.088514 5.581183 3.476183 3.334078 21 H 5.785761 6.735256 5.770190 4.682298 4.761202 22 O 4.036017 5.419907 4.642278 3.093777 3.256045 23 O 4.653413 4.911314 4.018908 3.582367 4.044412 11 12 13 14 15 11 C 0.000000 12 H 1.087380 0.000000 13 H 2.136006 2.459118 0.000000 14 H 3.385181 4.270184 4.890580 0.000000 15 C 2.842365 3.444044 2.713191 3.747940 0.000000 16 H 3.466994 4.087694 2.638594 4.477309 1.081110 17 C 3.163746 3.908996 3.757303 2.698185 1.382551 18 H 3.983459 4.843301 4.492940 2.634737 2.209928 19 C 3.597982 3.724378 4.261977 4.258076 2.258017 20 H 3.473827 3.332320 4.470340 4.471046 3.034393 21 H 4.681848 4.762937 5.135988 5.130684 2.971131 22 O 3.579382 4.042210 4.554160 3.077195 2.257605 23 O 3.096677 3.262729 3.083352 4.549049 1.388844 16 17 18 19 20 16 H 0.000000 17 C 2.212807 0.000000 18 H 2.691800 1.081008 0.000000 19 C 3.201133 2.260286 3.198120 0.000000 20 H 4.017998 3.035785 4.017559 1.096710 0.000000 21 H 3.731193 2.974027 3.724946 1.102517 1.800783 22 O 3.255118 1.389287 2.098927 1.422969 2.070086 23 O 2.100438 2.260767 3.253075 1.423158 2.070033 21 22 23 21 H 0.000000 22 O 2.075265 0.000000 23 O 2.075212 2.296066 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 -2.088383 0.778865 -0.687474 2 6 0 -1.090190 1.366258 0.289150 3 6 0 -1.099172 -1.367161 0.296243 4 6 0 -2.087740 -0.779079 -0.689463 5 1 0 -3.088066 1.138806 -0.407560 6 1 0 -1.909825 1.172764 -1.696995 7 1 0 -3.091133 -1.140573 -0.425412 8 1 0 -1.895084 -1.171252 -1.697224 9 6 0 -0.790434 0.708593 1.468607 10 1 0 -0.339943 1.249807 2.297124 11 6 0 -0.791141 -0.703495 1.470713 12 1 0 -0.343515 -1.243488 2.301636 13 1 0 -0.957942 -2.445808 0.246358 14 1 0 -0.949472 2.444755 0.236654 15 6 0 0.752293 -0.689303 -0.916053 16 1 0 0.425984 -1.344482 -1.711706 17 6 0 0.751002 0.693242 -0.912606 18 1 0 0.439349 1.347283 -1.714903 19 6 0 2.534291 -0.003075 0.289025 20 1 0 2.610625 -0.005080 1.383073 21 1 0 3.542070 -0.003539 -0.158104 22 8 0 1.814523 1.146264 -0.142012 23 8 0 1.812202 -1.149797 -0.145711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9382715 1.0021108 0.9324364 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 649.0218950632 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 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\endo_molecule\endo_molecule_B3LYP_fresh_transitionstate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.011845 -0.001644 -0.006957 Ang= 1.59 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) = -500.490365012 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 -0.000157097 0.000048505 -0.000009709 2 6 0.000056707 -0.000123609 0.000374868 3 6 -0.000409187 -0.000565955 0.000913563 4 6 -0.000247293 0.000080998 0.000083497 5 1 -0.000007199 0.000044273 -0.000042960 6 1 -0.000089508 -0.000056221 0.000006015 7 1 -0.000000021 0.000006393 0.000125713 8 1 0.000046844 -0.000061329 -0.000040609 9 6 0.000040301 0.000427316 -0.000026598 10 1 -0.000092611 0.000000016 -0.000097564 11 6 0.001097256 0.000189568 -0.000722244 12 1 -0.000130877 -0.000037415 -0.000107329 13 1 0.000177707 -0.000077841 0.000009391 14 1 0.000116211 -0.000031966 -0.000058183 15 6 0.000565418 -0.000171915 -0.000393684 16 1 -0.000400522 -0.000242073 0.000054378 17 6 -0.000128477 0.001299862 -0.000560292 18 1 0.000198466 0.000010611 -0.000012385 19 6 -0.000095418 -0.000124942 -0.000170521 20 1 0.000470946 0.000010172 -0.000647564 21 1 0.000196783 -0.000005410 -0.000451294 22 8 -0.000832269 -0.000645141 0.001196964 23 8 -0.000376160 0.000026105 0.000576547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299862 RMS 0.000388448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000952750 RMS 0.000193944 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03912 0.00000 0.00076 0.00282 0.00458 Eigenvalues --- 0.01392 0.01426 0.01648 0.01680 0.02303 Eigenvalues --- 0.02399 0.02540 0.02717 0.03067 0.03117 Eigenvalues --- 0.03686 0.04067 0.04270 0.04573 0.04599 Eigenvalues --- 0.04727 0.05396 0.05732 0.06254 0.07085 Eigenvalues --- 0.07266 0.08318 0.08414 0.08506 0.08900 Eigenvalues --- 0.09900 0.10254 0.10548 0.11514 0.11742 Eigenvalues --- 0.11749 0.13036 0.15111 0.18051 0.18494 Eigenvalues --- 0.24452 0.24767 0.26447 0.27014 0.28432 Eigenvalues --- 0.31911 0.32178 0.32421 0.32459 0.32600 Eigenvalues --- 0.33238 0.33569 0.34098 0.34738 0.35254 Eigenvalues --- 0.35315 0.35513 0.35730 0.35732 0.36147 Eigenvalues --- 0.36953 0.41060 0.45377 Eigenvectors required to have negative eigenvalues: R7 R11 D69 D67 D76 1 -0.60118 -0.58727 -0.15248 0.14889 0.13045 D72 R18 D20 D43 D34 1 -0.12605 0.12080 0.11049 -0.10772 0.10463 RFO step: Lambda0=4.598116503D-06 Lambda=-3.96479029D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05703199 RMS(Int)= 0.02236912 Iteration 2 RMS(Cart)= 0.02979770 RMS(Int)= 0.00310739 Iteration 3 RMS(Cart)= 0.00126212 RMS(Int)= 0.00288715 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00288715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86293 -0.00024 0.00000 0.00001 0.00065 2.86358 R2 2.94409 -0.00023 0.00000 0.00000 0.00168 2.94577 R3 2.07636 -0.00003 0.00000 -0.00007 -0.00007 2.07629 R4 2.07541 0.00003 0.00000 0.00026 0.00026 2.07567 R5 2.61404 -0.00014 0.00000 -0.00217 -0.00253 2.61152 R6 2.05773 0.00002 0.00000 0.00031 0.00031 2.05804 R7 4.34520 0.00021 0.00000 -0.02167 -0.02193 4.32328 R8 2.86262 -0.00030 0.00000 -0.00007 0.00059 2.86321 R9 2.61488 -0.00095 0.00000 -0.00509 -0.00548 2.60939 R10 2.05791 -0.00010 0.00000 0.00025 0.00025 2.05815 R11 4.37384 0.00036 0.00000 -0.02820 -0.02847 4.34537 R12 2.07629 0.00003 0.00000 -0.00004 -0.00004 2.07625 R13 2.07569 0.00001 0.00000 0.00034 0.00034 2.07603 R14 2.05476 -0.00004 0.00000 -0.00082 -0.00082 2.05394 R15 2.66846 -0.00024 0.00000 0.00019 -0.00060 2.66787 R16 2.05485 -0.00005 0.00000 -0.00095 -0.00095 2.05390 R17 2.04300 -0.00030 0.00000 0.00045 0.00045 2.04345 R18 2.61264 -0.00033 0.00000 -0.00422 -0.00446 2.60819 R19 2.62454 0.00018 0.00000 0.00246 0.00249 2.62703 R20 2.04281 0.00006 0.00000 0.00158 0.00158 2.04439 R21 2.62537 0.00088 0.00000 0.00519 0.00558 2.63095 R22 2.07248 -0.00067 0.00000 -0.00611 -0.00611 2.06637 R23 2.08346 -0.00001 0.00000 0.00877 0.00877 2.09223 R24 2.68902 -0.00056 0.00000 -0.00467 -0.00504 2.68398 R25 2.68938 -0.00032 0.00000 -0.00399 -0.00466 2.68472 A1 1.96955 -0.00005 0.00000 0.00003 -0.00023 1.96932 A2 1.88412 0.00004 0.00000 0.00219 0.00227 1.88639 A3 1.92450 -0.00004 0.00000 -0.00322 -0.00314 1.92136 A4 1.90529 -0.00005 0.00000 0.00111 0.00104 1.90633 A5 1.93630 0.00009 0.00000 -0.00033 -0.00013 1.93617 A6 1.83859 0.00000 0.00000 0.00039 0.00035 1.83894 A7 2.10376 -0.00009 0.00000 0.00224 0.00199 2.10575 A8 2.02426 -0.00008 0.00000 -0.00155 -0.00073 2.02353 A9 1.64806 -0.00015 0.00000 0.00341 0.00247 1.65053 A10 2.07601 0.00016 0.00000 0.00098 0.00044 2.07645 A11 1.70415 0.00015 0.00000 -0.01201 -0.01138 1.69277 A12 1.73272 0.00000 0.00000 0.00505 0.00526 1.73798 A13 2.10758 0.00000 0.00000 0.00419 0.00395 2.11153 A14 2.02567 -0.00006 0.00000 -0.00315 -0.00236 2.02331 A15 1.63836 -0.00018 0.00000 0.00568 0.00475 1.64311 A16 2.07724 0.00002 0.00000 -0.00148 -0.00199 2.07525 A17 1.69716 0.00027 0.00000 -0.01255 -0.01195 1.68521 A18 1.73387 0.00000 0.00000 0.00864 0.00887 1.74274 A19 1.96888 0.00001 0.00000 -0.00042 -0.00068 1.96820 A20 1.90533 -0.00002 0.00000 0.00131 0.00127 1.90659 A21 1.93722 -0.00002 0.00000 -0.00071 -0.00052 1.93671 A22 1.88795 -0.00005 0.00000 -0.00007 0.00001 1.88795 A23 1.92190 0.00005 0.00000 -0.00019 -0.00012 1.92178 A24 1.83713 0.00003 0.00000 0.00017 0.00013 1.83727 A25 2.09766 -0.00001 0.00000 0.00050 0.00028 2.09794 A26 2.06758 -0.00008 0.00000 0.00013 0.00059 2.06817 A27 2.09072 0.00008 0.00000 0.00039 0.00008 2.09080 A28 2.06970 0.00018 0.00000 0.00095 0.00137 2.07107 A29 2.09676 -0.00012 0.00000 -0.00036 -0.00057 2.09619 A30 2.09155 -0.00009 0.00000 -0.00171 -0.00199 2.08956 A31 1.53734 0.00011 0.00000 -0.00084 -0.00122 1.53612 A32 1.86588 -0.00011 0.00000 0.00107 0.00120 1.86708 A33 1.79553 0.00020 0.00000 -0.03164 -0.02832 1.76722 A34 2.22380 0.00004 0.00000 0.00172 0.00286 2.22666 A35 2.02374 -0.00005 0.00000 0.01900 0.02167 2.04541 A36 1.90805 -0.00008 0.00000 -0.00458 -0.00994 1.89811 A37 1.86998 0.00002 0.00000 0.00328 0.00338 1.87337 A38 1.55075 -0.00013 0.00000 -0.00127 -0.00161 1.54914 A39 1.80045 0.00000 0.00000 -0.03775 -0.03461 1.76584 A40 2.21861 0.00002 0.00000 0.00179 0.00284 2.22145 A41 1.90366 0.00016 0.00000 0.00038 -0.00481 1.89885 A42 2.02091 -0.00013 0.00000 0.01638 0.01891 2.03982 A43 1.91872 0.00047 0.00000 0.00483 0.00460 1.92332 A44 1.91650 -0.00034 0.00000 -0.00614 -0.00190 1.91460 A45 1.91620 -0.00037 0.00000 -0.00698 -0.00247 1.91373 A46 1.91755 -0.00019 0.00000 0.00561 0.00922 1.92677 A47 1.91725 -0.00017 0.00000 0.00566 0.00902 1.92626 A48 1.87721 0.00059 0.00000 -0.00319 -0.01909 1.85812 A49 1.86696 -0.00054 0.00000 -0.01483 -0.03377 1.83319 A50 1.86449 -0.00015 0.00000 -0.01158 -0.03164 1.83285 D1 -0.56185 0.00005 0.00000 -0.00161 -0.00144 -0.56329 D2 3.00097 0.00002 0.00000 -0.00604 -0.00585 2.99512 D3 1.21081 0.00011 0.00000 -0.01320 -0.01292 1.19789 D4 1.54527 -0.00001 0.00000 0.00129 0.00128 1.54655 D5 -1.17510 -0.00004 0.00000 -0.00314 -0.00313 -1.17823 D6 -2.96526 0.00005 0.00000 -0.01030 -0.01020 -2.97546 D7 -2.73794 -0.00001 0.00000 0.00127 0.00130 -2.73664 D8 0.82488 -0.00003 0.00000 -0.00315 -0.00311 0.82177 D9 -0.96528 0.00006 0.00000 -0.01032 -0.01018 -0.97546 D10 0.01048 0.00002 0.00000 0.01302 0.01302 0.02350 D11 2.10990 -0.00005 0.00000 0.01356 0.01346 2.12336 D12 -2.15594 -0.00004 0.00000 0.01414 0.01407 -2.14187 D13 -2.08452 0.00003 0.00000 0.00947 0.00958 -2.07494 D14 0.01491 -0.00004 0.00000 0.01002 0.01002 0.02493 D15 2.03225 -0.00003 0.00000 0.01059 0.01064 2.04288 D16 2.18011 0.00000 0.00000 0.00854 0.00861 2.18872 D17 -2.00365 -0.00007 0.00000 0.00908 0.00905 -1.99460 D18 0.01369 -0.00006 0.00000 0.00966 0.00966 0.02336 D19 -2.80077 -0.00007 0.00000 -0.00574 -0.00599 -2.80676 D20 0.58986 -0.00007 0.00000 -0.01039 -0.01034 0.57952 D21 -0.09266 -0.00010 0.00000 -0.00177 -0.00171 -0.09436 D22 -2.98521 -0.00010 0.00000 -0.00642 -0.00606 -2.99128 D23 1.74125 0.00004 0.00000 -0.00285 -0.00231 1.73894 D24 -1.15131 0.00004 0.00000 -0.00750 -0.00666 -1.15797 D25 -1.12422 -0.00007 0.00000 -0.01153 -0.01203 -1.13626 D26 1.12227 -0.00008 0.00000 -0.00937 -0.00886 1.11341 D27 -3.13207 -0.00025 0.00000 0.00370 0.00724 -3.12482 D28 0.99877 -0.00016 0.00000 -0.01062 -0.01145 0.98731 D29 -3.03792 -0.00018 0.00000 -0.00845 -0.00828 -3.04620 D30 -1.00908 -0.00034 0.00000 0.00461 0.00782 -1.00125 D31 3.11258 0.00005 0.00000 -0.01157 -0.01276 3.09981 D32 -0.92412 0.00003 0.00000 -0.00940 -0.00959 -0.93370 D33 1.10473 -0.00014 0.00000 0.00366 0.00652 1.11125 D34 0.54146 0.00006 0.00000 -0.01467 -0.01484 0.52663 D35 -1.56790 0.00011 0.00000 -0.01600 -0.01600 -1.58390 D36 2.71628 0.00008 0.00000 -0.01606 -0.01610 2.70018 D37 -3.00440 -0.00005 0.00000 -0.01627 -0.01644 -3.02084 D38 1.16942 0.00000 0.00000 -0.01761 -0.01760 1.15182 D39 -0.82958 -0.00003 0.00000 -0.01767 -0.01770 -0.84728 D40 -1.21770 -0.00015 0.00000 -0.00416 -0.00442 -1.22212 D41 2.95612 -0.00010 0.00000 -0.00549 -0.00558 2.95054 D42 0.95712 -0.00013 0.00000 -0.00555 -0.00568 0.95144 D43 -0.57434 -0.00013 0.00000 0.00313 0.00310 -0.57124 D44 2.80675 0.00003 0.00000 0.00861 0.00888 2.81563 D45 2.98322 0.00001 0.00000 0.00510 0.00477 2.98799 D46 0.08113 0.00017 0.00000 0.01059 0.01055 0.09168 D47 1.15187 -0.00017 0.00000 0.00298 0.00213 1.15399 D48 -1.75023 -0.00001 0.00000 0.00846 0.00791 -1.74231 D49 -1.11566 0.00006 0.00000 -0.01729 -0.01782 -1.13349 D50 1.13053 0.00012 0.00000 -0.01555 -0.01498 1.11554 D51 3.13945 0.00007 0.00000 -0.03425 -0.03780 3.10166 D52 3.04371 0.00005 0.00000 -0.02066 -0.02085 3.02286 D53 -0.99329 0.00011 0.00000 -0.01892 -0.01801 -1.01130 D54 1.01564 0.00007 0.00000 -0.03762 -0.04082 0.97481 D55 0.93021 -0.00004 0.00000 -0.01788 -0.01771 0.91251 D56 -3.10678 0.00001 0.00000 -0.01614 -0.01487 -3.12165 D57 -1.09786 -0.00003 0.00000 -0.03484 -0.03768 -1.13554 D58 -0.00668 0.00011 0.00000 0.00925 0.00926 0.00257 D59 2.89614 -0.00005 0.00000 0.00396 0.00369 2.89983 D60 -2.90026 0.00013 0.00000 0.00460 0.00489 -2.89537 D61 0.00257 -0.00004 0.00000 -0.00068 -0.00067 0.00189 D62 -0.00242 -0.00003 0.00000 0.01618 0.01623 0.01382 D63 -1.78183 0.00011 0.00000 0.01427 0.01419 -1.76765 D64 1.93525 0.00005 0.00000 -0.02565 -0.02415 1.91109 D65 1.75801 0.00004 0.00000 0.01672 0.01692 1.77493 D66 -0.02141 0.00018 0.00000 0.01482 0.01487 -0.00654 D67 -2.58751 0.00012 0.00000 -0.02510 -0.02347 -2.61098 D68 -1.93442 -0.00017 0.00000 0.05427 0.05262 -1.88180 D69 2.56935 -0.00003 0.00000 0.05236 0.05057 2.61992 D70 0.00325 -0.00009 0.00000 0.01244 0.01223 0.01548 D71 -2.03450 0.00000 0.00000 -0.19893 -0.19680 -2.23129 D72 2.60473 -0.00021 0.00000 -0.18702 -0.18617 2.41856 D73 -0.05623 -0.00006 0.00000 -0.21476 -0.21236 -0.26860 D74 2.03465 0.00028 0.00000 0.18100 0.17897 2.21362 D75 0.05115 0.00019 0.00000 0.19523 0.19313 0.24428 D76 -2.58752 0.00010 0.00000 0.16499 0.16419 -2.42333 D77 -2.16945 0.00004 0.00000 -0.31091 -0.30803 -2.47749 D78 2.00138 -0.00021 0.00000 -0.31655 -0.31846 1.68292 D79 -0.08497 -0.00025 0.00000 -0.32468 -0.32310 -0.40807 D80 2.17145 -0.00005 0.00000 0.31853 0.31606 2.48751 D81 -1.99978 0.00019 0.00000 0.32367 0.32598 -1.67380 D82 0.08677 0.00022 0.00000 0.33177 0.33076 0.41752 Item Value Threshold Converged? Maximum Force 0.000953 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.597532 0.001800 NO RMS Displacement 0.084031 0.001200 NO Predicted change in Energy=-3.696842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086310 -0.782034 -0.732790 2 6 0 1.135371 -1.364678 0.293122 3 6 0 1.150056 1.368754 0.292576 4 6 0 2.081035 0.776735 -0.745912 5 1 0 3.099221 -1.138442 -0.500035 6 1 0 1.858330 -1.183668 -1.729381 7 1 0 3.096797 1.143930 -0.544557 8 1 0 1.827114 1.160569 -1.743453 9 6 0 0.888042 -0.702457 1.480593 10 1 0 0.472070 -1.238892 2.329449 11 6 0 0.897511 0.709285 1.479175 12 1 0 0.490100 1.251759 2.328313 13 1 0 1.016546 2.448900 0.251888 14 1 0 0.991484 -2.443367 0.250788 15 6 0 -0.761087 0.694899 -0.794174 16 1 0 -0.491422 1.361059 -1.602147 17 6 0 -0.754131 -0.685247 -0.803277 18 1 0 -0.481965 -1.333755 -1.625314 19 6 0 -2.556362 -0.009050 0.326394 20 1 0 -2.874479 -0.021523 1.372500 21 1 0 -3.439281 0.001051 -0.341554 22 8 0 -1.746212 -1.144523 0.058797 23 8 0 -1.742953 1.131083 0.088003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515340 0.000000 3 C 2.560046 2.733471 0.000000 4 C 1.558833 2.561156 1.515145 0.000000 5 H 1.098723 2.130021 3.273150 2.182902 0.000000 6 H 1.098398 2.155447 3.332389 2.204538 1.747326 7 H 2.183083 3.292721 2.130995 1.098703 2.282807 8 H 2.205068 3.317079 2.155727 1.098586 2.906853 9 C 2.518183 1.381954 2.402072 2.927211 3.000381 10 H 3.491676 2.145325 3.377622 4.013647 3.862382 11 C 2.920628 2.400963 1.380831 2.521168 3.489828 12 H 4.006814 3.376999 2.143235 3.493935 4.529915 13 H 3.543010 3.815651 1.089126 2.219206 4.215679 14 H 2.219481 1.089067 3.815646 3.542539 2.590197 15 C 3.208234 3.003435 2.299472 2.843709 4.283648 16 H 3.463138 3.697044 2.506887 2.773464 4.511638 17 C 2.842964 2.287779 3.007613 3.190430 3.891744 18 H 2.774352 2.509407 3.693960 3.434601 3.758896 19 C 4.824290 3.932903 3.954367 4.824183 5.826160 20 H 5.442431 4.364404 4.392720 5.448119 6.359166 21 H 5.594502 4.816168 4.830605 5.589193 6.638944 22 O 3.930169 2.899464 3.841820 4.357362 4.877556 23 O 4.358551 3.815186 2.909954 3.929867 5.379887 6 7 8 9 10 6 H 0.000000 7 H 2.890557 0.000000 8 H 2.344487 1.746345 0.000000 9 C 3.387766 3.519798 3.840207 0.000000 10 H 4.289390 4.563654 4.917528 1.086900 0.000000 11 C 3.847243 3.020143 3.384250 1.411774 2.167801 12 H 4.926281 3.880706 4.286630 2.167013 2.490716 13 H 4.222509 2.581611 2.509622 3.384860 4.267613 14 H 2.501866 4.234810 4.202812 2.133985 2.457923 15 C 3.356333 3.891941 2.795847 3.137960 3.875209 16 H 3.466000 3.747126 2.331474 3.957815 4.810978 17 C 2.816212 4.271121 3.309652 2.813022 3.409408 18 H 2.347411 4.484918 3.401096 3.452841 4.069316 19 C 5.009536 5.834906 4.986696 3.698230 3.833555 20 H 5.776827 6.378834 5.762940 3.825169 3.687429 21 H 5.603063 6.638351 5.571779 4.747723 4.895956 22 O 4.023908 5.390342 4.618464 3.025924 3.175774 23 O 4.650827 4.880930 4.012540 3.496185 3.942992 11 12 13 14 15 11 C 0.000000 12 H 1.086875 0.000000 13 H 2.132290 2.453943 0.000000 14 H 3.384817 4.268660 4.892331 0.000000 15 C 2.814120 3.409617 2.707534 3.743283 0.000000 16 H 3.442163 4.052635 2.625797 4.483975 1.081346 17 C 3.143601 3.886767 3.751206 2.692437 1.380193 18 H 3.964192 4.822962 4.480837 2.630979 2.210008 19 C 3.711354 3.857233 4.337365 4.303351 2.230298 20 H 3.843614 3.722260 4.743294 4.697791 3.110332 21 H 4.756513 4.912484 5.118450 5.094874 2.803394 22 O 3.527513 3.986723 4.536827 3.036254 2.254219 23 O 3.014187 3.165451 3.062406 4.503370 1.390163 16 17 18 19 20 16 H 0.000000 17 C 2.212369 0.000000 18 H 2.694929 1.081842 0.000000 19 C 3.140135 2.231912 3.141199 0.000000 20 H 4.054506 3.109728 4.053759 1.093477 0.000000 21 H 3.482613 2.809666 3.489336 1.107160 1.804852 22 O 3.257480 1.392239 2.114322 1.420299 2.063960 23 O 2.115615 2.251932 3.255913 1.420693 2.063683 21 22 23 21 H 0.000000 22 O 2.083052 0.000000 23 O 2.083032 2.275796 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 -2.083088 0.796826 -0.688046 2 6 0 -1.086961 1.364204 0.302948 3 6 0 -1.111213 -1.368966 0.270411 4 6 0 -2.083831 -0.761679 -0.719984 5 1 0 -3.083824 1.153416 -0.407754 6 1 0 -1.896690 1.209782 -1.688646 7 1 0 -3.091292 -1.128249 -0.479575 8 1 0 -1.874303 -1.134197 -1.732021 9 6 0 -0.791210 0.686960 1.470710 10 1 0 -0.337315 1.211865 2.307254 11 6 0 -0.805667 -0.724627 1.452852 12 1 0 -0.364085 -1.278525 2.277169 13 1 0 -0.983350 -2.448935 0.211138 14 1 0 -0.941254 2.442892 0.267348 15 6 0 0.753869 -0.687739 -0.889318 16 1 0 0.447446 -1.343288 -1.692853 17 6 0 0.751355 0.692431 -0.881641 18 1 0 0.446426 1.351625 -1.683429 19 6 0 2.598035 -0.002724 0.161413 20 1 0 2.960801 -0.003831 1.192961 21 1 0 3.451432 -0.007392 -0.543922 22 8 0 1.781121 1.138307 -0.057563 23 8 0 1.771162 -1.137466 -0.055404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9654951 1.0059244 0.9321051 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5418620256 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 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\endo_molecule\endo_molecule_B3LYP_fresh_transitionstate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005544 -0.000966 0.001116 Ang= -0.66 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) = -500.490308808 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 -0.000269556 0.000432722 -0.000035103 2 6 0.000684842 -0.000035097 -0.000290276 3 6 0.000777942 0.000417412 -0.000792295 4 6 -0.000185593 -0.000522047 0.000225031 5 1 -0.000053116 0.000016712 0.000088386 6 1 0.000099256 0.000130785 0.000043705 7 1 0.000000118 -0.000088740 0.000094138 8 1 0.000003162 -0.000040400 0.000091201 9 6 0.000680595 0.000386023 0.000599386 10 1 -0.000175557 0.000048136 -0.000072627 11 6 0.000675951 -0.000681766 0.001360411 12 1 -0.000130606 0.000017136 -0.000023507 13 1 -0.000043776 -0.000071578 -0.000173415 14 1 -0.000027233 0.000067927 -0.000068612 15 6 0.002700426 0.002383632 -0.000718256 16 1 -0.000477577 0.000060467 -0.000152848 17 6 0.001598987 -0.002922867 -0.001566956 18 1 -0.000387094 0.000045885 -0.000014654 19 6 0.000744638 0.000037864 0.001745905 20 1 0.001103296 0.000038034 -0.000100709 21 1 0.001937775 -0.000051002 -0.000427042 22 8 -0.004130483 -0.000826248 0.000136611 23 8 -0.005126395 0.001157009 0.000051524 ------------------------------------------------------------------- Cartesian Forces: Max 0.005126395 RMS 0.001129981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002853607 RMS 0.000569484 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03910 0.00075 0.00167 0.00284 0.00458 Eigenvalues --- 0.01392 0.01426 0.01648 0.01679 0.02302 Eigenvalues --- 0.02397 0.02538 0.02715 0.03059 0.03115 Eigenvalues --- 0.03686 0.04067 0.04269 0.04567 0.04597 Eigenvalues --- 0.04711 0.05393 0.05723 0.06234 0.07085 Eigenvalues --- 0.07266 0.08315 0.08416 0.08502 0.08891 Eigenvalues --- 0.09829 0.10254 0.10444 0.11499 0.11745 Eigenvalues --- 0.11746 0.12966 0.15025 0.18027 0.18419 Eigenvalues --- 0.24373 0.24734 0.25523 0.26838 0.27727 Eigenvalues --- 0.31255 0.31636 0.32183 0.32459 0.32586 Eigenvalues --- 0.33238 0.33566 0.34029 0.34737 0.35237 Eigenvalues --- 0.35315 0.35513 0.35681 0.35716 0.36146 Eigenvalues --- 0.36901 0.40672 0.45337 Eigenvectors required to have negative eigenvalues: R7 R11 D69 D67 D76 1 0.60091 0.58691 0.15329 -0.14956 -0.13023 D72 R18 D20 D43 D34 1 0.12577 -0.12045 -0.11070 0.10812 -0.10483 RFO step: Lambda0=2.628112551D-07 Lambda=-7.92261297D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03845727 RMS(Int)= 0.00204408 Iteration 2 RMS(Cart)= 0.00247924 RMS(Int)= 0.00075845 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00075845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86358 -0.00018 0.00000 -0.00142 -0.00125 2.86232 R2 2.94577 -0.00042 0.00000 -0.00295 -0.00253 2.94324 R3 2.07629 -0.00004 0.00000 0.00003 0.00003 2.07631 R4 2.07567 -0.00011 0.00000 -0.00031 -0.00031 2.07536 R5 2.61152 0.00063 0.00000 0.00222 0.00211 2.61363 R6 2.05804 -0.00006 0.00000 -0.00031 -0.00031 2.05773 R7 4.32328 0.00093 0.00000 0.02007 0.02002 4.34330 R8 2.86321 -0.00026 0.00000 -0.00112 -0.00096 2.86225 R9 2.60939 0.00114 0.00000 0.00388 0.00377 2.61316 R10 2.05815 -0.00006 0.00000 -0.00035 -0.00035 2.05780 R11 4.34537 0.00102 0.00000 0.01039 0.01032 4.35569 R12 2.07625 -0.00001 0.00000 0.00003 0.00003 2.07628 R13 2.07603 -0.00010 0.00000 -0.00036 -0.00036 2.07567 R14 2.05394 -0.00001 0.00000 0.00039 0.00039 2.05433 R15 2.66787 -0.00017 0.00000 -0.00040 -0.00063 2.66724 R16 2.05390 0.00004 0.00000 0.00044 0.00044 2.05434 R17 2.04345 0.00003 0.00000 -0.00027 -0.00027 2.04318 R18 2.60819 0.00285 0.00000 0.00713 0.00712 2.61530 R19 2.62703 0.00285 0.00000 0.00427 0.00424 2.63126 R20 2.04439 -0.00011 0.00000 -0.00087 -0.00087 2.04351 R21 2.63095 0.00230 0.00000 0.00089 0.00104 2.63199 R22 2.06637 -0.00042 0.00000 0.00141 0.00141 2.06779 R23 2.09223 -0.00129 0.00000 -0.00642 -0.00642 2.08581 R24 2.68398 -0.00058 0.00000 0.00182 0.00174 2.68571 R25 2.68472 -0.00076 0.00000 0.00086 0.00064 2.68536 A1 1.96932 0.00017 0.00000 0.00010 0.00002 1.96934 A2 1.88639 -0.00011 0.00000 -0.00154 -0.00152 1.88488 A3 1.92136 0.00005 0.00000 0.00207 0.00209 1.92345 A4 1.90633 -0.00011 0.00000 -0.00086 -0.00087 1.90546 A5 1.93617 -0.00006 0.00000 0.00023 0.00029 1.93646 A6 1.83894 0.00004 0.00000 -0.00011 -0.00012 1.83882 A7 2.10575 -0.00027 0.00000 -0.00179 -0.00185 2.10391 A8 2.02353 0.00017 0.00000 -0.00026 -0.00005 2.02348 A9 1.65053 -0.00019 0.00000 -0.00430 -0.00453 1.64600 A10 2.07645 0.00002 0.00000 0.00110 0.00095 2.07741 A11 1.69277 0.00064 0.00000 0.00884 0.00901 1.70178 A12 1.73798 -0.00030 0.00000 -0.00265 -0.00262 1.73536 A13 2.11153 -0.00034 0.00000 -0.00374 -0.00380 2.10773 A14 2.02331 0.00017 0.00000 -0.00091 -0.00071 2.02260 A15 1.64311 -0.00020 0.00000 -0.00319 -0.00343 1.63968 A16 2.07525 0.00010 0.00000 0.00231 0.00216 2.07741 A17 1.68521 0.00060 0.00000 0.01258 0.01275 1.69796 A18 1.74274 -0.00026 0.00000 -0.00422 -0.00419 1.73854 A19 1.96820 0.00029 0.00000 0.00103 0.00095 1.96915 A20 1.90659 -0.00016 0.00000 -0.00086 -0.00087 1.90572 A21 1.93671 -0.00005 0.00000 -0.00003 0.00003 1.93674 A22 1.88795 -0.00011 0.00000 -0.00123 -0.00120 1.88675 A23 1.92178 -0.00007 0.00000 0.00047 0.00049 1.92227 A24 1.83727 0.00008 0.00000 0.00053 0.00052 1.83778 A25 2.09794 -0.00006 0.00000 -0.00072 -0.00078 2.09717 A26 2.06817 0.00013 0.00000 0.00015 0.00026 2.06843 A27 2.09080 -0.00008 0.00000 -0.00010 -0.00018 2.09062 A28 2.07107 -0.00015 0.00000 -0.00176 -0.00165 2.06942 A29 2.09619 0.00004 0.00000 0.00005 0.00000 2.09620 A30 2.08956 0.00008 0.00000 0.00093 0.00085 2.09041 A31 1.53612 0.00018 0.00000 0.00612 0.00603 1.54215 A32 1.86708 -0.00032 0.00000 -0.00037 -0.00033 1.86675 A33 1.76722 0.00110 0.00000 0.02273 0.02352 1.79073 A34 2.22666 0.00000 0.00000 -0.00598 -0.00571 2.22095 A35 2.04541 -0.00004 0.00000 -0.01447 -0.01389 2.03152 A36 1.89811 -0.00039 0.00000 0.00620 0.00467 1.90277 A37 1.87337 -0.00036 0.00000 -0.00373 -0.00372 1.86965 A38 1.54914 0.00012 0.00000 0.00094 0.00082 1.54996 A39 1.76584 0.00093 0.00000 0.02018 0.02098 1.78682 A40 2.22145 0.00007 0.00000 -0.00347 -0.00317 2.21828 A41 1.89885 -0.00043 0.00000 0.00549 0.00414 1.90299 A42 2.03982 0.00006 0.00000 -0.01073 -0.01009 2.02973 A43 1.92332 0.00129 0.00000 0.00618 0.00609 1.92941 A44 1.91460 -0.00041 0.00000 -0.00219 -0.00114 1.91346 A45 1.91373 -0.00056 0.00000 -0.00127 -0.00019 1.91354 A46 1.92677 -0.00135 0.00000 -0.01241 -0.01140 1.91537 A47 1.92626 -0.00117 0.00000 -0.01201 -0.01103 1.91523 A48 1.85812 0.00220 0.00000 0.02209 0.01795 1.87606 A49 1.83319 -0.00038 0.00000 0.02459 0.01962 1.85281 A50 1.83285 -0.00055 0.00000 0.02549 0.02009 1.85294 D1 -0.56329 -0.00013 0.00000 -0.00046 -0.00042 -0.56371 D2 2.99512 0.00005 0.00000 0.00168 0.00173 2.99685 D3 1.19789 0.00046 0.00000 0.00695 0.00704 1.20493 D4 1.54655 -0.00023 0.00000 -0.00253 -0.00254 1.54401 D5 -1.17823 -0.00005 0.00000 -0.00039 -0.00039 -1.17862 D6 -2.97546 0.00035 0.00000 0.00488 0.00492 -2.97055 D7 -2.73664 -0.00022 0.00000 -0.00241 -0.00241 -2.73905 D8 0.82177 -0.00004 0.00000 -0.00028 -0.00027 0.82150 D9 -0.97546 0.00037 0.00000 0.00500 0.00504 -0.97042 D10 0.02350 -0.00002 0.00000 -0.00656 -0.00656 0.01694 D11 2.12336 -0.00008 0.00000 -0.00803 -0.00807 2.11529 D12 -2.14187 -0.00011 0.00000 -0.00792 -0.00794 -2.14980 D13 -2.07494 0.00008 0.00000 -0.00408 -0.00406 -2.07900 D14 0.02493 0.00002 0.00000 -0.00556 -0.00556 0.01936 D15 2.04288 0.00000 0.00000 -0.00544 -0.00543 2.03745 D16 2.18872 0.00013 0.00000 -0.00358 -0.00356 2.18516 D17 -1.99460 0.00007 0.00000 -0.00506 -0.00507 -1.99967 D18 0.02336 0.00004 0.00000 -0.00494 -0.00494 0.01842 D19 -2.80676 0.00001 0.00000 0.00099 0.00093 -2.80583 D20 0.57952 0.00007 0.00000 0.00409 0.00410 0.58361 D21 -0.09436 -0.00014 0.00000 -0.00156 -0.00155 -0.09591 D22 -2.99128 -0.00008 0.00000 0.00154 0.00162 -2.98965 D23 1.73894 -0.00011 0.00000 0.00099 0.00112 1.74006 D24 -1.15797 -0.00004 0.00000 0.00408 0.00429 -1.15368 D25 -1.13626 0.00006 0.00000 0.00354 0.00340 -1.13286 D26 1.11341 0.00010 0.00000 -0.00065 -0.00050 1.11291 D27 -3.12482 0.00026 0.00000 -0.00987 -0.00894 -3.13376 D28 0.98731 -0.00015 0.00000 0.00237 0.00214 0.98946 D29 -3.04620 -0.00010 0.00000 -0.00182 -0.00176 -3.04796 D30 -1.00125 0.00006 0.00000 -0.01103 -0.01019 -1.01144 D31 3.09981 -0.00003 0.00000 0.00527 0.00494 3.10475 D32 -0.93370 0.00002 0.00000 0.00108 0.00104 -0.93266 D33 1.11125 0.00018 0.00000 -0.00814 -0.00740 1.10385 D34 0.52663 0.00016 0.00000 0.01110 0.01106 0.53768 D35 -1.58390 0.00025 0.00000 0.01237 0.01237 -1.57153 D36 2.70018 0.00024 0.00000 0.01217 0.01216 2.71235 D37 -3.02084 0.00000 0.00000 0.00550 0.00546 -3.01538 D38 1.15182 0.00009 0.00000 0.00677 0.00678 1.15860 D39 -0.84728 0.00008 0.00000 0.00657 0.00657 -0.84071 D40 -1.22212 -0.00037 0.00000 -0.00108 -0.00116 -1.22327 D41 2.95054 -0.00028 0.00000 0.00019 0.00016 2.95070 D42 0.95144 -0.00028 0.00000 -0.00001 -0.00005 0.95139 D43 -0.57124 -0.00010 0.00000 -0.00745 -0.00745 -0.57870 D44 2.81563 -0.00001 0.00000 -0.00401 -0.00394 2.81170 D45 2.98799 0.00006 0.00000 -0.00091 -0.00098 2.98701 D46 0.09168 0.00014 0.00000 0.00254 0.00254 0.09422 D47 1.15399 -0.00003 0.00000 -0.00415 -0.00438 1.14961 D48 -1.74231 0.00005 0.00000 -0.00071 -0.00086 -1.74318 D49 -1.13349 -0.00014 0.00000 0.01042 0.01031 -1.12318 D50 1.11554 -0.00013 0.00000 0.00620 0.00636 1.12190 D51 3.10166 -0.00021 0.00000 0.02249 0.02152 3.12317 D52 3.02286 0.00015 0.00000 0.01284 0.01280 3.03566 D53 -1.01130 0.00016 0.00000 0.00862 0.00886 -1.00244 D54 0.97481 0.00008 0.00000 0.02491 0.02401 0.99883 D55 0.91251 -0.00006 0.00000 0.00802 0.00809 0.92060 D56 -3.12165 -0.00005 0.00000 0.00380 0.00414 -3.11750 D57 -1.13554 -0.00013 0.00000 0.02009 0.01930 -1.11624 D58 0.00257 0.00003 0.00000 0.00007 0.00008 0.00265 D59 2.89983 -0.00006 0.00000 -0.00348 -0.00355 2.89628 D60 -2.89537 0.00009 0.00000 0.00325 0.00332 -2.89205 D61 0.00189 0.00000 0.00000 -0.00031 -0.00031 0.00159 D62 0.01382 0.00001 0.00000 -0.00626 -0.00624 0.00757 D63 -1.76765 0.00012 0.00000 -0.00270 -0.00270 -1.77035 D64 1.91109 0.00072 0.00000 0.01757 0.01796 1.92905 D65 1.77493 -0.00001 0.00000 -0.00110 -0.00107 1.77386 D66 -0.00654 0.00009 0.00000 0.00245 0.00247 -0.00407 D67 -2.61098 0.00070 0.00000 0.02273 0.02313 -2.58785 D68 -1.88180 -0.00093 0.00000 -0.03477 -0.03512 -1.91692 D69 2.61992 -0.00082 0.00000 -0.03122 -0.03158 2.58834 D70 0.01548 -0.00022 0.00000 -0.01094 -0.01092 0.00456 D71 -2.23129 0.00094 0.00000 0.09775 0.09802 -2.13328 D72 2.41856 0.00017 0.00000 0.08209 0.08228 2.50084 D73 -0.26860 0.00095 0.00000 0.10976 0.11020 -0.15840 D74 2.21362 -0.00074 0.00000 -0.08582 -0.08606 2.12756 D75 0.24428 -0.00060 0.00000 -0.09275 -0.09311 0.15117 D76 -2.42333 -0.00010 0.00000 -0.07672 -0.07675 -2.50008 D77 -2.47749 0.00013 0.00000 0.15026 0.15094 -2.32655 D78 1.68292 -0.00034 0.00000 0.15204 0.15145 1.83437 D79 -0.40807 0.00050 0.00000 0.16014 0.16043 -0.24764 D80 2.48751 -0.00022 0.00000 -0.15763 -0.15826 2.32925 D81 -1.67380 0.00027 0.00000 -0.15853 -0.15790 -1.83170 D82 0.41752 -0.00068 0.00000 -0.16689 -0.16713 0.25039 Item Value Threshold Converged? Maximum Force 0.002854 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.263844 0.001800 NO RMS Displacement 0.038204 0.001200 NO Predicted change in Energy=-4.786765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088205 -0.780402 -0.723207 2 6 0 1.130063 -1.365389 0.293652 3 6 0 1.139221 1.367535 0.294570 4 6 0 2.083593 0.777063 -0.731898 5 1 0 3.098993 -1.136946 -0.481529 6 1 0 1.870381 -1.179328 -1.722970 7 1 0 3.096582 1.142435 -0.513869 8 1 0 1.845014 1.163821 -1.731885 9 6 0 0.876122 -0.704338 1.481681 10 1 0 0.454845 -1.242646 2.326988 11 6 0 0.882569 0.707090 1.482066 12 1 0 0.467514 1.248554 2.328440 13 1 0 1.003734 2.447111 0.250420 14 1 0 0.987454 -2.443956 0.248217 15 6 0 -0.757397 0.695363 -0.829592 16 1 0 -0.473445 1.353761 -1.638841 17 6 0 -0.754136 -0.688580 -0.835175 18 1 0 -0.469793 -1.336890 -1.652626 19 6 0 -2.543022 -0.005016 0.345540 20 1 0 -2.734859 -0.011612 1.422797 21 1 0 -3.492643 -0.002110 -0.217051 22 8 0 -1.777743 -1.148537 -0.010230 23 8 0 -1.779159 1.143402 0.003507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514677 0.000000 3 C 2.559312 2.732940 0.000000 4 C 1.557497 2.559507 1.514639 0.000000 5 H 1.098738 2.128327 3.273448 2.181090 0.000000 6 H 1.098233 2.156259 3.330402 2.203440 1.747129 7 H 2.181273 3.287624 2.129673 1.098718 2.279612 8 H 2.203765 3.318262 2.155496 1.098397 2.903340 9 C 2.517233 1.383072 2.402314 2.924460 2.997082 10 H 3.490734 2.146030 3.378187 4.011089 3.858817 11 C 2.920517 2.401822 1.382825 2.519721 3.488368 12 H 4.006975 3.378170 2.145222 3.492805 4.528931 13 H 3.541309 3.814837 1.088939 2.218131 4.215605 14 H 2.218722 1.088903 3.814794 3.540779 2.588320 15 C 3.207281 3.011790 2.304933 2.843843 4.283719 16 H 3.457613 3.701290 2.517729 2.773728 4.506141 17 C 2.846026 2.298374 3.014753 3.195541 3.895215 18 H 2.777922 2.519593 3.700596 3.440395 3.761340 19 C 4.815776 3.917251 3.930065 4.814362 5.813574 20 H 5.334633 4.247976 4.264205 5.336872 6.239124 21 H 5.657543 4.846521 4.857145 5.653900 6.693839 22 O 3.948343 2.931673 3.864221 4.374775 4.899471 23 O 4.380142 3.852505 2.941410 3.949162 5.406627 6 7 8 9 10 6 H 0.000000 7 H 2.890689 0.000000 8 H 2.343303 1.746552 0.000000 9 C 3.388799 3.510447 3.841325 0.000000 10 H 4.290678 4.553884 4.919158 1.087104 0.000000 11 C 3.847935 3.012497 3.385910 1.411442 2.167559 12 H 4.927126 3.873239 4.288465 2.167429 2.491233 13 H 4.218578 2.581923 2.506815 3.385840 4.269394 14 H 2.502883 4.229823 4.203840 2.135439 2.459290 15 C 3.349299 3.892648 2.793945 3.157456 3.897359 16 H 3.452121 3.749042 2.328087 3.974262 4.830203 17 C 2.813734 4.275966 3.315277 2.832985 3.430437 18 H 2.346526 4.490307 3.408544 3.469220 4.086706 19 C 5.013568 5.818966 4.993669 3.670206 3.800667 20 H 5.698039 6.252056 5.684092 3.677298 3.536554 21 H 5.693475 6.694474 5.669630 4.739718 4.857338 22 O 4.030290 5.409368 4.629846 3.076704 3.233557 23 O 4.657783 4.903114 4.018288 3.556636 4.010307 11 12 13 14 15 11 C 0.000000 12 H 1.087108 0.000000 13 H 2.135253 2.458096 0.000000 14 H 3.385628 4.269929 4.891095 0.000000 15 C 2.834323 3.432142 2.708622 3.749867 0.000000 16 H 3.463672 4.078700 2.635675 4.485296 1.081204 17 C 3.161693 3.905557 3.755154 2.699670 1.383958 18 H 3.979074 4.838590 4.484588 2.638630 2.211369 19 C 3.678785 3.816629 4.312940 4.292105 2.249427 20 H 3.688608 3.558568 4.625674 4.599082 3.079517 21 H 4.746836 4.870989 5.141461 5.123511 2.888468 22 O 3.570373 4.031948 4.553377 3.064510 2.261068 23 O 3.075923 3.234797 3.083037 4.536869 1.392405 16 17 18 19 20 16 H 0.000000 17 C 2.212652 0.000000 18 H 2.690689 1.081380 0.000000 19 C 3.172884 2.249769 3.172512 0.000000 20 H 4.043744 3.078959 4.042909 1.094225 0.000000 21 H 3.602143 2.890112 3.602796 1.103765 1.806496 22 O 3.258077 1.392791 2.108003 1.421219 2.064518 23 O 2.108660 2.260580 3.257156 1.421034 2.064414 21 22 23 21 H 0.000000 22 O 2.073151 0.000000 23 O 2.072890 2.291981 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 -2.084132 0.786809 -0.695244 2 6 0 -1.094506 1.365311 0.294818 3 6 0 -1.107698 -1.367568 0.282156 4 6 0 -2.082105 -0.770596 -0.711970 5 1 0 -3.086534 1.143459 -0.420990 6 1 0 -1.896356 1.190552 -1.699160 7 1 0 -3.088504 -1.135729 -0.464947 8 1 0 -1.874760 -1.152552 -1.720729 9 6 0 -0.805376 0.697854 1.471166 10 1 0 -0.357673 1.231271 2.305926 11 6 0 -0.813909 -0.713547 1.464590 12 1 0 -0.373999 -1.259885 2.295131 13 1 0 -0.975229 -2.447083 0.228413 14 1 0 -0.951747 2.443905 0.250518 15 6 0 0.754693 -0.692182 -0.896007 16 1 0 0.445174 -1.346055 -1.699532 17 6 0 0.753322 0.691774 -0.894469 18 1 0 0.445106 1.344634 -1.699553 19 6 0 2.576422 -0.000202 0.227553 20 1 0 2.801086 0.000629 1.298466 21 1 0 3.508409 -0.001496 -0.363797 22 8 0 1.802335 1.146142 -0.098864 23 8 0 1.800759 -1.145838 -0.096799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9491047 0.9995314 0.9283104 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 649.0294593684 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 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\endo_molecule\endo_molecule_B3LYP_fresh_transitionstate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003179 0.001971 -0.000845 Ang= 0.44 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) = -500.490561446 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 0.000053679 -0.000020756 0.000014156 2 6 -0.000061868 0.000075229 -0.000049609 3 6 -0.000042256 -0.000069182 -0.000129950 4 6 0.000051758 0.000033250 0.000038354 5 1 0.000013261 -0.000009947 -0.000037458 6 1 -0.000006752 -0.000006865 -0.000005659 7 1 0.000017883 -0.000018538 0.000000945 8 1 0.000031219 0.000035104 -0.000005909 9 6 0.000048011 0.000021579 -0.000027034 10 1 -0.000020810 0.000001764 0.000007912 11 6 0.000024656 -0.000060164 -0.000005930 12 1 -0.000003026 0.000010224 0.000022190 13 1 -0.000083053 -0.000005550 0.000042472 14 1 -0.000049827 0.000001427 0.000037244 15 6 -0.000313197 -0.000652602 0.000395763 16 1 -0.000153956 0.000052735 -0.000011059 17 6 -0.000308682 0.000641174 0.000127844 18 1 -0.000026085 -0.000056999 0.000049217 19 6 -0.000289982 -0.000143411 -0.000749149 20 1 0.000051787 0.000034590 -0.000151439 21 1 -0.000378050 -0.000022152 0.000167303 22 8 0.000621388 0.000289631 0.000207233 23 8 0.000823903 -0.000130542 0.000062564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823903 RMS 0.000221441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549445 RMS 0.000103240 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03911 0.00074 0.00265 0.00298 0.00459 Eigenvalues --- 0.01393 0.01426 0.01648 0.01680 0.02303 Eigenvalues --- 0.02397 0.02540 0.02717 0.03064 0.03119 Eigenvalues --- 0.03686 0.04067 0.04270 0.04573 0.04602 Eigenvalues --- 0.04724 0.05397 0.05730 0.06249 0.07086 Eigenvalues --- 0.07266 0.08317 0.08422 0.08513 0.08908 Eigenvalues --- 0.09920 0.10255 0.10507 0.11507 0.11742 Eigenvalues --- 0.11745 0.13011 0.15081 0.18057 0.18465 Eigenvalues --- 0.24430 0.24759 0.26044 0.26988 0.28177 Eigenvalues --- 0.31821 0.31938 0.32185 0.32471 0.32601 Eigenvalues --- 0.33238 0.33567 0.34063 0.34741 0.35247 Eigenvalues --- 0.35315 0.35513 0.35705 0.35724 0.36147 Eigenvalues --- 0.36933 0.40900 0.45369 Eigenvectors required to have negative eigenvalues: R7 R11 D69 D67 D76 1 -0.60106 -0.58713 -0.15271 0.14895 0.13030 D72 R18 D20 D43 D34 1 -0.12591 0.12064 0.11056 -0.10785 0.10467 RFO step: Lambda0=2.629631668D-08 Lambda=-2.85315587D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00823860 RMS(Int)= 0.00006637 Iteration 2 RMS(Cart)= 0.00008571 RMS(Int)= 0.00002237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 0.00003 0.00000 -0.00017 -0.00016 2.86216 R2 2.94324 -0.00003 0.00000 0.00031 0.00032 2.94356 R3 2.07631 0.00001 0.00000 0.00000 0.00000 2.07632 R4 2.07536 0.00001 0.00000 0.00013 0.00013 2.07549 R5 2.61363 -0.00007 0.00000 -0.00033 -0.00033 2.61330 R6 2.05773 0.00000 0.00000 0.00002 0.00002 2.05774 R7 4.34330 -0.00002 0.00000 0.00301 0.00301 4.34631 R8 2.86225 0.00001 0.00000 0.00023 0.00023 2.86249 R9 2.61316 -0.00003 0.00000 0.00016 0.00016 2.61332 R10 2.05780 0.00000 0.00000 0.00003 0.00003 2.05783 R11 4.35569 0.00000 0.00000 -0.00550 -0.00550 4.35019 R12 2.07628 0.00001 0.00000 -0.00001 -0.00001 2.07627 R13 2.07567 0.00001 0.00000 -0.00009 -0.00009 2.07558 R14 2.05433 0.00001 0.00000 -0.00002 -0.00002 2.05431 R15 2.66724 -0.00013 0.00000 -0.00007 -0.00007 2.66717 R16 2.05434 0.00002 0.00000 -0.00001 -0.00001 2.05433 R17 2.04318 0.00000 0.00000 0.00016 0.00016 2.04334 R18 2.61530 -0.00055 0.00000 -0.00123 -0.00123 2.61407 R19 2.63126 -0.00053 0.00000 0.00016 0.00017 2.63143 R20 2.04351 -0.00001 0.00000 0.00009 0.00009 2.04360 R21 2.63199 -0.00038 0.00000 -0.00082 -0.00082 2.63117 R22 2.06779 -0.00016 0.00000 -0.00068 -0.00068 2.06710 R23 2.08581 0.00024 0.00000 0.00101 0.00101 2.08683 R24 2.68571 -0.00014 0.00000 -0.00048 -0.00048 2.68523 R25 2.68536 0.00002 0.00000 -0.00052 -0.00052 2.68485 A1 1.96934 -0.00005 0.00000 -0.00017 -0.00019 1.96915 A2 1.88488 0.00002 0.00000 0.00100 0.00101 1.88588 A3 1.92345 0.00002 0.00000 -0.00060 -0.00059 1.92286 A4 1.90546 0.00003 0.00000 0.00017 0.00018 1.90564 A5 1.93646 0.00000 0.00000 0.00008 0.00009 1.93655 A6 1.83882 -0.00002 0.00000 -0.00047 -0.00048 1.83834 A7 2.10391 0.00005 0.00000 0.00157 0.00156 2.10546 A8 2.02348 -0.00001 0.00000 0.00035 0.00036 2.02384 A9 1.64600 0.00003 0.00000 -0.00126 -0.00127 1.64473 A10 2.07741 -0.00004 0.00000 -0.00056 -0.00057 2.07684 A11 1.70178 -0.00004 0.00000 -0.00215 -0.00214 1.69964 A12 1.73536 0.00001 0.00000 0.00027 0.00027 1.73563 A13 2.10773 0.00004 0.00000 -0.00131 -0.00132 2.10640 A14 2.02260 0.00000 0.00000 0.00085 0.00086 2.02346 A15 1.63968 0.00005 0.00000 0.00291 0.00291 1.64259 A16 2.07741 -0.00004 0.00000 -0.00054 -0.00055 2.07687 A17 1.69796 -0.00004 0.00000 0.00046 0.00047 1.69844 A18 1.73854 0.00000 0.00000 -0.00092 -0.00092 1.73762 A19 1.96915 -0.00004 0.00000 0.00003 0.00001 1.96916 A20 1.90572 0.00002 0.00000 -0.00021 -0.00021 1.90551 A21 1.93674 0.00001 0.00000 0.00001 0.00001 1.93675 A22 1.88675 0.00003 0.00000 -0.00076 -0.00075 1.88600 A23 1.92227 0.00000 0.00000 0.00054 0.00055 1.92282 A24 1.83778 -0.00002 0.00000 0.00038 0.00038 1.83816 A25 2.09717 0.00001 0.00000 -0.00028 -0.00028 2.09689 A26 2.06843 -0.00001 0.00000 0.00030 0.00030 2.06873 A27 2.09062 -0.00001 0.00000 -0.00024 -0.00024 2.09039 A28 2.06942 -0.00002 0.00000 -0.00036 -0.00036 2.06906 A29 2.09620 0.00001 0.00000 0.00039 0.00039 2.09659 A30 2.09041 0.00000 0.00000 0.00007 0.00007 2.09048 A31 1.54215 0.00000 0.00000 0.00143 0.00143 1.54358 A32 1.86675 0.00002 0.00000 0.00141 0.00140 1.86814 A33 1.79073 -0.00007 0.00000 -0.00292 -0.00290 1.78784 A34 2.22095 0.00003 0.00000 0.00026 0.00027 2.22122 A35 2.03152 -0.00011 0.00000 0.00008 0.00010 2.03162 A36 1.90277 0.00009 0.00000 -0.00049 -0.00052 1.90225 A37 1.86965 0.00006 0.00000 -0.00097 -0.00098 1.86867 A38 1.54996 -0.00006 0.00000 -0.00206 -0.00206 1.54790 A39 1.78682 -0.00008 0.00000 -0.00174 -0.00171 1.78511 A40 2.21828 0.00006 0.00000 0.00148 0.00149 2.21977 A41 1.90299 0.00004 0.00000 -0.00049 -0.00054 1.90245 A42 2.02973 -0.00006 0.00000 0.00168 0.00170 2.03144 A43 1.92941 -0.00016 0.00000 -0.00050 -0.00050 1.92891 A44 1.91346 -0.00006 0.00000 -0.00131 -0.00128 1.91218 A45 1.91354 -0.00011 0.00000 -0.00102 -0.00099 1.91255 A46 1.91537 0.00028 0.00000 0.00239 0.00242 1.91779 A47 1.91523 0.00032 0.00000 0.00236 0.00238 1.91761 A48 1.87606 -0.00028 0.00000 -0.00196 -0.00207 1.87399 A49 1.85281 0.00004 0.00000 -0.00272 -0.00289 1.84992 A50 1.85294 0.00003 0.00000 -0.00274 -0.00287 1.85007 D1 -0.56371 -0.00003 0.00000 0.00880 0.00880 -0.55491 D2 2.99685 -0.00002 0.00000 0.00552 0.00552 3.00237 D3 1.20493 -0.00005 0.00000 0.00580 0.00580 1.21073 D4 1.54401 -0.00001 0.00000 0.00960 0.00960 1.55360 D5 -1.17862 0.00001 0.00000 0.00632 0.00631 -1.17231 D6 -2.97055 -0.00002 0.00000 0.00660 0.00659 -2.96395 D7 -2.73905 0.00000 0.00000 0.00927 0.00928 -2.72978 D8 0.82150 0.00001 0.00000 0.00599 0.00599 0.82750 D9 -0.97042 -0.00002 0.00000 0.00627 0.00628 -0.96414 D10 0.01694 -0.00002 0.00000 -0.01160 -0.01160 0.00533 D11 2.11529 0.00001 0.00000 -0.01269 -0.01269 2.10260 D12 -2.14980 0.00001 0.00000 -0.01235 -0.01235 -2.16215 D13 -2.07900 -0.00004 0.00000 -0.01288 -0.01288 -2.09187 D14 0.01936 -0.00001 0.00000 -0.01396 -0.01396 0.00540 D15 2.03745 -0.00001 0.00000 -0.01362 -0.01362 2.02383 D16 2.18516 -0.00003 0.00000 -0.01245 -0.01245 2.17270 D17 -1.99967 0.00000 0.00000 -0.01354 -0.01354 -2.01321 D18 0.01842 -0.00001 0.00000 -0.01320 -0.01320 0.00522 D19 -2.80583 0.00001 0.00000 -0.00267 -0.00267 -2.80850 D20 0.58361 0.00005 0.00000 -0.00166 -0.00166 0.58195 D21 -0.09591 0.00001 0.00000 0.00095 0.00095 -0.09496 D22 -2.98965 0.00005 0.00000 0.00196 0.00196 -2.98769 D23 1.74006 -0.00002 0.00000 -0.00021 -0.00020 1.73986 D24 -1.15368 0.00002 0.00000 0.00080 0.00081 -1.15287 D25 -1.13286 -0.00003 0.00000 0.00392 0.00391 -1.12895 D26 1.11291 0.00002 0.00000 0.00450 0.00451 1.11742 D27 -3.13376 -0.00006 0.00000 0.00560 0.00563 -3.12813 D28 0.98946 0.00002 0.00000 0.00490 0.00489 0.99435 D29 -3.04796 0.00007 0.00000 0.00549 0.00549 -3.04247 D30 -1.01144 -0.00001 0.00000 0.00658 0.00661 -1.00483 D31 3.10475 -0.00003 0.00000 0.00379 0.00378 3.10854 D32 -0.93266 0.00002 0.00000 0.00438 0.00438 -0.92828 D33 1.10385 -0.00006 0.00000 0.00548 0.00550 1.10935 D34 0.53768 0.00005 0.00000 0.00905 0.00905 0.54674 D35 -1.57153 0.00003 0.00000 0.00982 0.00982 -1.56171 D36 2.71235 0.00003 0.00000 0.00950 0.00950 2.72185 D37 -3.01538 0.00003 0.00000 0.00634 0.00634 -3.00904 D38 1.15860 0.00001 0.00000 0.00711 0.00711 1.16570 D39 -0.84071 0.00001 0.00000 0.00679 0.00678 -0.83393 D40 -1.22327 0.00006 0.00000 0.00694 0.00695 -1.21633 D41 2.95070 0.00003 0.00000 0.00771 0.00772 2.95842 D42 0.95139 0.00003 0.00000 0.00739 0.00739 0.95879 D43 -0.57870 -0.00005 0.00000 -0.00199 -0.00199 -0.58068 D44 2.81170 -0.00003 0.00000 -0.00249 -0.00249 2.80921 D45 2.98701 -0.00004 0.00000 0.00050 0.00050 2.98751 D46 0.09422 -0.00002 0.00000 -0.00001 -0.00001 0.09421 D47 1.14961 -0.00001 0.00000 0.00146 0.00145 1.15107 D48 -1.74318 0.00002 0.00000 0.00096 0.00095 -1.74223 D49 -1.12318 -0.00002 0.00000 0.00239 0.00238 -1.12079 D50 1.12190 0.00002 0.00000 0.00349 0.00349 1.12540 D51 3.12317 0.00009 0.00000 0.00221 0.00218 3.12535 D52 3.03566 -0.00006 0.00000 0.00309 0.00309 3.03875 D53 -1.00244 -0.00002 0.00000 0.00419 0.00420 -0.99824 D54 0.99883 0.00005 0.00000 0.00291 0.00289 1.00171 D55 0.92060 -0.00001 0.00000 0.00377 0.00377 0.92437 D56 -3.11750 0.00003 0.00000 0.00487 0.00488 -3.11263 D57 -1.11624 0.00010 0.00000 0.00358 0.00356 -1.11267 D58 0.00265 0.00000 0.00000 -0.00154 -0.00154 0.00110 D59 2.89628 -0.00002 0.00000 -0.00099 -0.00100 2.89529 D60 -2.89205 0.00003 0.00000 -0.00053 -0.00053 -2.89258 D61 0.00159 0.00001 0.00000 0.00002 0.00002 0.00161 D62 0.00757 0.00001 0.00000 -0.00522 -0.00522 0.00235 D63 -1.77035 0.00001 0.00000 -0.00235 -0.00234 -1.77269 D64 1.92905 -0.00004 0.00000 -0.00791 -0.00790 1.92115 D65 1.77386 0.00004 0.00000 -0.00201 -0.00201 1.77184 D66 -0.00407 0.00004 0.00000 0.00087 0.00087 -0.00320 D67 -2.58785 -0.00001 0.00000 -0.00470 -0.00469 -2.59254 D68 -1.91692 0.00004 0.00000 -0.00231 -0.00232 -1.91924 D69 2.58834 0.00004 0.00000 0.00057 0.00056 2.58890 D70 0.00456 -0.00001 0.00000 -0.00500 -0.00500 -0.00045 D71 -2.13328 -0.00019 0.00000 -0.01344 -0.01342 -2.14670 D72 2.50084 -0.00013 0.00000 -0.01360 -0.01360 2.48724 D73 -0.15840 -0.00017 0.00000 -0.01342 -0.01341 -0.17181 D74 2.12756 0.00024 0.00000 0.01922 0.01920 2.14676 D75 0.15117 0.00020 0.00000 0.02132 0.02131 0.17248 D76 -2.50008 0.00012 0.00000 0.01640 0.01640 -2.48368 D77 -2.32655 0.00008 0.00000 -0.02642 -0.02640 -2.35295 D78 1.83437 0.00014 0.00000 -0.02649 -0.02650 1.80786 D79 -0.24764 -0.00025 0.00000 -0.02951 -0.02951 -0.27715 D80 2.32925 -0.00005 0.00000 0.02323 0.02321 2.35246 D81 -1.83170 -0.00011 0.00000 0.02346 0.02348 -1.80823 D82 0.25039 0.00024 0.00000 0.02651 0.02650 0.27690 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.048588 0.001800 NO RMS Displacement 0.008247 0.001200 NO Predicted change in Energy=-1.438715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086693 -0.779214 -0.728178 2 6 0 1.135374 -1.365810 0.294015 3 6 0 1.138011 1.366972 0.294203 4 6 0 2.085145 0.778449 -0.731022 5 1 0 3.098863 -1.138851 -0.497091 6 1 0 1.859364 -1.174072 -1.727514 7 1 0 3.097846 1.140797 -0.506713 8 1 0 1.851822 1.169428 -1.730555 9 6 0 0.882903 -0.705069 1.482326 10 1 0 0.464845 -1.244309 2.328624 11 6 0 0.884964 0.706333 1.482462 12 1 0 0.469863 1.246719 2.329498 13 1 0 0.999471 2.446190 0.250381 14 1 0 0.993971 -2.444586 0.249562 15 6 0 -0.756999 0.692545 -0.825347 16 1 0 -0.474992 1.348520 -1.637352 17 6 0 -0.755989 -0.690759 -0.827097 18 1 0 -0.475286 -1.343101 -1.642656 19 6 0 -2.547662 -0.002013 0.340606 20 1 0 -2.760571 -0.003633 1.413548 21 1 0 -3.486787 -0.002120 -0.240365 22 8 0 -1.773270 -1.145921 0.007541 23 8 0 -1.775486 1.143887 0.010127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514591 0.000000 3 C 2.559565 2.732784 0.000000 4 C 1.557666 2.559417 1.514763 0.000000 5 H 1.098740 2.129002 3.278756 2.181373 0.000000 6 H 1.098300 2.155807 3.326348 2.203704 1.746866 7 H 2.181265 3.282613 2.129219 1.098715 2.279669 8 H 2.203889 3.322592 2.155966 1.098349 2.899086 9 C 2.518122 1.382897 2.402098 2.923204 3.002789 10 H 3.491525 2.145694 3.377989 4.009782 3.864432 11 C 2.921974 2.401851 1.382909 2.518957 3.496381 12 H 4.008482 3.378077 2.145532 3.492161 4.537862 13 H 3.541589 3.814671 1.088955 2.218828 4.221218 14 H 2.218893 1.088912 3.814541 3.541209 2.587085 15 C 3.203452 3.011789 2.302023 2.845006 4.281289 16 H 3.451967 3.700141 2.516550 2.775017 4.501072 17 C 2.845778 2.299966 3.013106 3.199976 3.894814 18 H 2.778125 2.519015 3.701168 3.447877 3.758801 19 C 4.819086 3.927705 3.931979 4.818756 5.820428 20 H 5.355790 4.276361 4.281405 5.356472 6.266756 21 H 5.648498 4.848669 4.852725 5.647695 6.687964 22 O 3.946527 2.930977 3.856471 4.374476 4.898202 23 O 4.377196 3.853866 2.935802 3.948078 5.406241 6 7 8 9 10 6 H 0.000000 7 H 2.895309 0.000000 8 H 2.343514 1.746764 0.000000 9 C 3.387700 3.502781 3.843846 0.000000 10 H 4.289740 4.545389 4.922069 1.087093 0.000000 11 C 3.845688 3.007062 3.387145 1.411403 2.167369 12 H 4.924457 3.868023 4.289500 2.167436 2.491033 13 H 4.213997 2.584650 2.506138 3.385515 4.269039 14 H 2.504384 4.225307 4.209260 2.134939 2.458280 15 C 3.338190 3.893879 2.802279 3.157207 3.897671 16 H 3.438141 3.753221 2.335556 3.974103 4.830633 17 C 2.807920 4.278936 3.328245 2.831891 3.428619 18 H 2.342298 4.497487 3.425779 3.466594 4.082239 19 C 5.007266 5.822004 5.001744 3.683285 3.817160 20 H 5.707888 6.270420 5.704000 3.711016 3.574905 21 H 5.671544 6.688393 5.665151 4.749315 4.874232 22 O 4.025821 5.405674 4.639301 3.069950 3.225874 23 O 4.648060 4.900663 4.023430 3.557112 4.012231 11 12 13 14 15 11 C 0.000000 12 H 1.087104 0.000000 13 H 2.135003 2.458036 0.000000 14 H 3.385294 4.269258 4.890779 0.000000 15 C 2.832352 3.430065 2.705115 3.750056 0.000000 16 H 3.463398 4.079095 2.634854 4.483966 1.081287 17 C 3.158901 3.901362 3.752738 2.701382 1.383305 18 H 3.977037 4.835130 4.485222 2.636755 2.211608 19 C 3.686260 3.823674 4.310915 4.303210 2.246849 20 H 3.714664 3.583022 4.636001 4.627062 3.084090 21 H 4.752079 4.880459 5.134351 5.126682 2.876892 22 O 3.559838 4.018440 4.544263 3.066387 2.259749 23 O 3.072006 3.229807 3.074752 4.539203 1.392495 16 17 18 19 20 16 H 0.000000 17 C 2.212268 0.000000 18 H 2.691625 1.081425 0.000000 19 C 3.167367 2.246774 3.166478 0.000000 20 H 4.044771 3.083987 4.044389 1.093863 0.000000 21 H 3.584231 2.876758 3.582428 1.104302 1.806327 22 O 3.257827 1.392355 2.108742 1.420965 2.063114 23 O 2.108873 2.259700 3.256888 1.420760 2.063198 21 22 23 21 H 0.000000 22 O 2.075062 0.000000 23 O 2.074760 2.289811 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 -2.083343 0.781144 -0.703005 2 6 0 -1.099591 1.366054 0.289012 3 6 0 -1.103828 -1.366726 0.286229 4 6 0 -2.082802 -0.776515 -0.707637 5 1 0 -3.087424 1.141078 -0.439381 6 1 0 -1.887738 1.177011 -1.708634 7 1 0 -3.088054 -1.138558 -0.451579 8 1 0 -1.881675 -1.166488 -1.714533 9 6 0 -0.809773 0.703824 1.467936 10 1 0 -0.364645 1.241871 2.301085 11 6 0 -0.812660 -0.707576 1.466560 12 1 0 -0.371098 -1.249154 2.299334 13 1 0 -0.967390 -2.445969 0.236809 14 1 0 -0.959041 2.444801 0.241282 15 6 0 0.754944 -0.692074 -0.892380 16 1 0 0.446821 -1.346970 -1.695719 17 6 0 0.754693 0.691231 -0.892550 18 1 0 0.448529 1.344654 -1.698022 19 6 0 2.582257 0.000170 0.216699 20 1 0 2.829245 0.000454 1.282314 21 1 0 3.502394 0.000418 -0.393900 22 8 0 1.798318 1.144884 -0.090242 23 8 0 1.799269 -1.144927 -0.090288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9516223 0.9994700 0.9279931 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 649.1313479110 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 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\endo_molecule\endo_molecule_B3LYP_fresh_transitionstate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001687 0.000032 -0.000450 Ang= 0.20 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) = -500.490581156 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 0.000009852 0.000011887 -0.000038803 2 6 -0.000056810 -0.000000362 0.000009493 3 6 0.000005033 -0.000083598 0.000014403 4 6 0.000004610 0.000010284 0.000075537 5 1 -0.000003642 0.000006108 0.000000631 6 1 0.000000315 0.000000835 -0.000003525 7 1 0.000007364 0.000002972 -0.000012994 8 1 -0.000003275 0.000012890 0.000002793 9 6 0.000050214 0.000025077 0.000006521 10 1 -0.000000947 -0.000002976 0.000001143 11 6 0.000060841 -0.000000133 -0.000032076 12 1 -0.000035501 -0.000004153 -0.000012141 13 1 -0.000027409 -0.000016426 -0.000014572 14 1 0.000005516 -0.000007347 -0.000007189 15 6 -0.000121127 0.000044669 0.000031140 16 1 -0.000104658 -0.000012048 -0.000062944 17 6 0.000141766 0.000014606 -0.000069747 18 1 0.000022888 -0.000013216 0.000042533 19 6 -0.000092265 -0.000111714 -0.000106358 20 1 0.000009327 0.000016085 -0.000048008 21 1 -0.000022415 -0.000003387 -0.000026468 22 8 -0.000102493 0.000138132 0.000138206 23 8 0.000252815 -0.000028187 0.000112424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252815 RMS 0.000060423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110017 RMS 0.000026750 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03911 0.00097 0.00140 0.00287 0.00460 Eigenvalues --- 0.01393 0.01426 0.01646 0.01677 0.02301 Eigenvalues --- 0.02395 0.02539 0.02717 0.03062 0.03119 Eigenvalues --- 0.03686 0.04067 0.04269 0.04572 0.04603 Eigenvalues --- 0.04721 0.05395 0.05717 0.06245 0.07085 Eigenvalues --- 0.07266 0.08317 0.08422 0.08516 0.08909 Eigenvalues --- 0.09916 0.10255 0.10487 0.11505 0.11741 Eigenvalues --- 0.11745 0.13000 0.15066 0.18052 0.18459 Eigenvalues --- 0.24425 0.24755 0.25960 0.26979 0.28118 Eigenvalues --- 0.31790 0.31831 0.32184 0.32471 0.32600 Eigenvalues --- 0.33238 0.33567 0.34058 0.34738 0.35246 Eigenvalues --- 0.35315 0.35513 0.35701 0.35723 0.36147 Eigenvalues --- 0.36928 0.40867 0.45365 Eigenvectors required to have negative eigenvalues: R7 R11 D69 D67 D76 1 -0.60094 -0.58722 -0.15264 0.14909 0.13064 D72 R18 D20 D43 D34 1 -0.12654 0.12047 0.11070 -0.10783 0.10502 RFO step: Lambda0=3.914405907D-09 Lambda=-1.63396839D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01025501 RMS(Int)= 0.00012694 Iteration 2 RMS(Cart)= 0.00015304 RMS(Int)= 0.00003786 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86216 0.00002 0.00000 0.00014 0.00015 2.86231 R2 2.94356 -0.00001 0.00000 -0.00009 -0.00007 2.94349 R3 2.07632 0.00000 0.00000 -0.00005 -0.00005 2.07627 R4 2.07549 0.00000 0.00000 0.00005 0.00005 2.07553 R5 2.61330 -0.00002 0.00000 -0.00018 -0.00019 2.61311 R6 2.05774 0.00001 0.00000 0.00005 0.00005 2.05779 R7 4.34631 -0.00001 0.00000 0.00132 0.00132 4.34762 R8 2.86249 -0.00004 0.00000 -0.00047 -0.00046 2.86203 R9 2.61332 -0.00005 0.00000 -0.00038 -0.00038 2.61294 R10 2.05783 -0.00001 0.00000 -0.00008 -0.00008 2.05775 R11 4.35019 0.00001 0.00000 -0.00220 -0.00221 4.34799 R12 2.07627 0.00001 0.00000 0.00004 0.00004 2.07631 R13 2.07558 0.00000 0.00000 -0.00007 -0.00007 2.07551 R14 2.05431 0.00000 0.00000 -0.00006 -0.00006 2.05425 R15 2.66717 -0.00004 0.00000 0.00002 0.00001 2.66717 R16 2.05433 0.00000 0.00000 -0.00010 -0.00010 2.05423 R17 2.04334 0.00001 0.00000 0.00030 0.00030 2.04364 R18 2.61407 -0.00002 0.00000 0.00109 0.00108 2.61515 R19 2.63143 -0.00011 0.00000 0.00089 0.00089 2.63232 R20 2.04360 -0.00002 0.00000 -0.00006 -0.00006 2.04354 R21 2.63117 0.00009 0.00000 0.00180 0.00181 2.63298 R22 2.06710 -0.00005 0.00000 -0.00076 -0.00076 2.06634 R23 2.08683 0.00003 0.00000 0.00062 0.00062 2.08745 R24 2.68523 -0.00010 0.00000 -0.00158 -0.00158 2.68366 R25 2.68485 0.00003 0.00000 -0.00035 -0.00036 2.68449 A1 1.96915 -0.00002 0.00000 0.00001 0.00000 1.96916 A2 1.88588 0.00001 0.00000 0.00025 0.00025 1.88614 A3 1.92286 0.00001 0.00000 -0.00031 -0.00030 1.92256 A4 1.90564 0.00000 0.00000 0.00009 0.00009 1.90573 A5 1.93655 0.00001 0.00000 0.00009 0.00009 1.93664 A6 1.83834 0.00000 0.00000 -0.00013 -0.00014 1.83821 A7 2.10546 0.00000 0.00000 0.00090 0.00089 2.10636 A8 2.02384 0.00001 0.00000 -0.00044 -0.00042 2.02342 A9 1.64473 0.00000 0.00000 -0.00139 -0.00140 1.64333 A10 2.07684 0.00000 0.00000 0.00025 0.00025 2.07709 A11 1.69964 0.00000 0.00000 -0.00111 -0.00110 1.69854 A12 1.73563 0.00001 0.00000 0.00081 0.00082 1.73644 A13 2.10640 0.00000 0.00000 -0.00034 -0.00034 2.10606 A14 2.02346 -0.00001 0.00000 0.00009 0.00010 2.02356 A15 1.64259 0.00002 0.00000 0.00230 0.00229 1.64487 A16 2.07687 0.00000 0.00000 0.00010 0.00010 2.07696 A17 1.69844 0.00002 0.00000 -0.00064 -0.00063 1.69780 A18 1.73762 -0.00003 0.00000 -0.00129 -0.00129 1.73633 A19 1.96916 0.00001 0.00000 0.00005 0.00004 1.96920 A20 1.90551 0.00000 0.00000 0.00011 0.00011 1.90563 A21 1.93675 0.00000 0.00000 -0.00005 -0.00004 1.93671 A22 1.88600 0.00001 0.00000 -0.00023 -0.00022 1.88578 A23 1.92282 -0.00002 0.00000 -0.00002 -0.00002 1.92281 A24 1.83816 0.00000 0.00000 0.00013 0.00013 1.83829 A25 2.09689 0.00000 0.00000 -0.00033 -0.00033 2.09656 A26 2.06873 0.00000 0.00000 0.00027 0.00027 2.06900 A27 2.09039 0.00000 0.00000 -0.00014 -0.00014 2.09024 A28 2.06906 0.00001 0.00000 -0.00020 -0.00019 2.06887 A29 2.09659 0.00000 0.00000 0.00015 0.00015 2.09673 A30 2.09048 -0.00001 0.00000 -0.00029 -0.00030 2.09018 A31 1.54358 0.00004 0.00000 0.00310 0.00310 1.54668 A32 1.86814 -0.00004 0.00000 0.00018 0.00018 1.86832 A33 1.78784 -0.00001 0.00000 -0.00471 -0.00467 1.78317 A34 2.22122 0.00000 0.00000 -0.00045 -0.00043 2.22078 A35 2.03162 -0.00002 0.00000 0.00220 0.00224 2.03386 A36 1.90225 0.00003 0.00000 -0.00118 -0.00125 1.90100 A37 1.86867 0.00003 0.00000 -0.00040 -0.00039 1.86828 A38 1.54790 -0.00004 0.00000 -0.00187 -0.00187 1.54603 A39 1.78511 0.00004 0.00000 -0.00049 -0.00045 1.78466 A40 2.21977 0.00003 0.00000 0.00128 0.00130 2.22106 A41 1.90245 -0.00006 0.00000 -0.00153 -0.00159 1.90086 A42 2.03144 0.00001 0.00000 0.00190 0.00193 2.03337 A43 1.92891 0.00001 0.00000 0.00176 0.00176 1.93067 A44 1.91218 -0.00001 0.00000 0.00044 0.00049 1.91268 A45 1.91255 -0.00002 0.00000 -0.00057 -0.00051 1.91203 A46 1.91779 0.00004 0.00000 -0.00001 0.00004 1.91783 A47 1.91761 0.00003 0.00000 0.00029 0.00034 1.91796 A48 1.87399 -0.00003 0.00000 -0.00203 -0.00224 1.87175 A49 1.84992 0.00002 0.00000 -0.00358 -0.00382 1.84610 A50 1.85007 0.00002 0.00000 -0.00405 -0.00432 1.84575 D1 -0.55491 0.00000 0.00000 0.00626 0.00626 -0.54864 D2 3.00237 0.00001 0.00000 0.00438 0.00438 3.00675 D3 1.21073 0.00000 0.00000 0.00426 0.00426 1.21499 D4 1.55360 -0.00001 0.00000 0.00656 0.00656 1.56016 D5 -1.17231 0.00000 0.00000 0.00468 0.00468 -1.16763 D6 -2.96395 -0.00001 0.00000 0.00456 0.00456 -2.95939 D7 -2.72978 0.00000 0.00000 0.00637 0.00637 -2.72340 D8 0.82750 0.00001 0.00000 0.00449 0.00449 0.83199 D9 -0.96414 0.00000 0.00000 0.00437 0.00438 -0.95977 D10 0.00533 -0.00001 0.00000 -0.00733 -0.00733 -0.00200 D11 2.10260 0.00000 0.00000 -0.00751 -0.00751 2.09509 D12 -2.16215 0.00000 0.00000 -0.00731 -0.00731 -2.16946 D13 -2.09187 -0.00001 0.00000 -0.00772 -0.00772 -2.09959 D14 0.00540 0.00001 0.00000 -0.00790 -0.00790 -0.00250 D15 2.02383 0.00001 0.00000 -0.00770 -0.00770 2.01613 D16 2.17270 -0.00001 0.00000 -0.00766 -0.00766 2.16504 D17 -2.01321 0.00000 0.00000 -0.00784 -0.00784 -2.02105 D18 0.00522 0.00000 0.00000 -0.00764 -0.00764 -0.00242 D19 -2.80850 0.00000 0.00000 -0.00250 -0.00250 -2.81100 D20 0.58195 0.00002 0.00000 -0.00159 -0.00159 0.58036 D21 -0.09496 0.00000 0.00000 -0.00071 -0.00071 -0.09568 D22 -2.98769 0.00001 0.00000 0.00020 0.00020 -2.98749 D23 1.73986 0.00000 0.00000 -0.00036 -0.00036 1.73950 D24 -1.15287 0.00002 0.00000 0.00055 0.00056 -1.15231 D25 -1.12895 0.00000 0.00000 0.00051 0.00050 -1.12845 D26 1.11742 0.00002 0.00000 0.00109 0.00110 1.11852 D27 -3.12813 0.00003 0.00000 0.00257 0.00262 -3.12551 D28 0.99435 -0.00001 0.00000 0.00097 0.00096 0.99531 D29 -3.04247 0.00001 0.00000 0.00155 0.00155 -3.04091 D30 -1.00483 0.00002 0.00000 0.00303 0.00307 -1.00176 D31 3.10854 -0.00001 0.00000 0.00113 0.00112 3.10965 D32 -0.92828 0.00001 0.00000 0.00172 0.00172 -0.92657 D33 1.10935 0.00002 0.00000 0.00320 0.00323 1.11258 D34 0.54674 0.00002 0.00000 0.00506 0.00505 0.55179 D35 -1.56171 0.00001 0.00000 0.00504 0.00504 -1.55666 D36 2.72185 0.00002 0.00000 0.00502 0.00502 2.72687 D37 -3.00904 0.00002 0.00000 0.00471 0.00471 -3.00433 D38 1.16570 0.00001 0.00000 0.00470 0.00470 1.17040 D39 -0.83393 0.00001 0.00000 0.00468 0.00468 -0.82925 D40 -1.21633 -0.00001 0.00000 0.00446 0.00445 -1.21188 D41 2.95842 -0.00002 0.00000 0.00444 0.00444 2.96286 D42 0.95879 -0.00001 0.00000 0.00442 0.00442 0.96320 D43 -0.58068 -0.00001 0.00000 -0.00031 -0.00031 -0.58100 D44 2.80921 0.00000 0.00000 0.00127 0.00128 2.81048 D45 2.98751 -0.00001 0.00000 0.00005 0.00004 2.98755 D46 0.09421 0.00001 0.00000 0.00163 0.00163 0.09585 D47 1.15107 0.00002 0.00000 0.00194 0.00192 1.15299 D48 -1.74223 0.00003 0.00000 0.00352 0.00351 -1.73871 D49 -1.12079 0.00001 0.00000 -0.00054 -0.00055 -1.12134 D50 1.12540 0.00001 0.00000 0.00017 0.00018 1.12557 D51 3.12535 0.00002 0.00000 -0.00314 -0.00318 3.12216 D52 3.03875 0.00000 0.00000 -0.00054 -0.00054 3.03821 D53 -0.99824 0.00000 0.00000 0.00017 0.00018 -0.99806 D54 1.00171 0.00001 0.00000 -0.00314 -0.00318 0.99853 D55 0.92437 0.00000 0.00000 -0.00015 -0.00015 0.92422 D56 -3.11263 0.00000 0.00000 0.00057 0.00058 -3.11205 D57 -1.11267 0.00001 0.00000 -0.00274 -0.00278 -1.11546 D58 0.00110 -0.00001 0.00000 -0.00144 -0.00144 -0.00033 D59 2.89529 -0.00002 0.00000 -0.00295 -0.00296 2.89233 D60 -2.89258 0.00001 0.00000 -0.00050 -0.00050 -2.89308 D61 0.00161 -0.00001 0.00000 -0.00202 -0.00202 -0.00041 D62 0.00235 0.00000 0.00000 -0.00096 -0.00096 0.00139 D63 -1.77269 0.00001 0.00000 0.00126 0.00127 -1.77143 D64 1.92115 0.00003 0.00000 -0.00241 -0.00238 1.91877 D65 1.77184 0.00002 0.00000 0.00313 0.00313 1.77498 D66 -0.00320 0.00003 0.00000 0.00536 0.00536 0.00216 D67 -2.59254 0.00005 0.00000 0.00169 0.00172 -2.59082 D68 -1.91924 0.00001 0.00000 0.00490 0.00488 -1.91436 D69 2.58890 0.00002 0.00000 0.00713 0.00711 2.59601 D70 -0.00045 0.00005 0.00000 0.00346 0.00346 0.00302 D71 -2.14670 -0.00004 0.00000 -0.02300 -0.02297 -2.16967 D72 2.48724 -0.00008 0.00000 -0.02470 -0.02468 2.46256 D73 -0.17181 -0.00008 0.00000 -0.02546 -0.02542 -0.19723 D74 2.14676 0.00004 0.00000 0.01884 0.01881 2.16557 D75 0.17248 0.00001 0.00000 0.02010 0.02007 0.19255 D76 -2.48368 0.00002 0.00000 0.01694 0.01693 -2.46675 D77 -2.35295 0.00001 0.00000 -0.03437 -0.03434 -2.38729 D78 1.80786 -0.00002 0.00000 -0.03683 -0.03686 1.77100 D79 -0.27715 -0.00005 0.00000 -0.03598 -0.03598 -0.31312 D80 2.35246 0.00004 0.00000 0.03706 0.03702 2.38948 D81 -1.80823 0.00004 0.00000 0.03906 0.03909 -1.76913 D82 0.27690 0.00008 0.00000 0.03801 0.03801 0.31491 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.070269 0.001800 NO RMS Displacement 0.010274 0.001200 NO Predicted change in Energy=-8.254151D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.084906 -0.778770 -0.732581 2 6 0 1.139995 -1.365924 0.295339 3 6 0 1.140138 1.366815 0.294183 4 6 0 2.086094 0.778858 -0.732092 5 1 0 3.098130 -1.140766 -0.510071 6 1 0 1.849256 -1.171186 -1.730978 7 1 0 3.099363 1.139067 -0.506809 8 1 0 1.853469 1.172329 -1.730767 9 6 0 0.890939 -0.704644 1.483954 10 1 0 0.476030 -1.243920 2.331735 11 6 0 0.890806 0.706763 1.483319 12 1 0 0.475435 1.246662 2.330468 13 1 0 0.999939 2.445754 0.249796 14 1 0 0.999937 -2.444944 0.251967 15 6 0 -0.757964 0.691808 -0.817352 16 1 0 -0.482002 1.346844 -1.632397 17 6 0 -0.757188 -0.692069 -0.818061 18 1 0 -0.478801 -1.346170 -1.632964 19 6 0 -2.553822 -0.001372 0.334717 20 1 0 -2.797756 -0.002719 1.400619 21 1 0 -3.474855 0.000163 -0.275117 22 8 0 -1.770761 -1.144646 0.024059 23 8 0 -1.769196 1.142451 0.028036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514670 0.000000 3 C 2.559368 2.732739 0.000000 4 C 1.557629 2.559454 1.514519 0.000000 5 H 1.098715 2.129242 3.281542 2.181391 0.000000 6 H 1.098326 2.155675 3.323489 2.203756 1.746776 7 H 2.181329 3.279869 2.128854 1.098734 2.279835 8 H 2.203798 3.325188 2.155711 1.098310 2.896496 9 C 2.518745 1.382796 2.401790 2.922334 3.006332 10 H 3.492116 2.145377 3.377661 4.008862 3.868063 11 C 2.922823 2.401963 1.382707 2.518324 3.501321 12 H 4.009369 3.377721 2.145396 3.491753 4.543897 13 H 3.541155 3.814523 1.088915 2.218644 4.224089 14 H 2.218699 1.088936 3.814570 3.541328 2.585343 15 C 3.201827 3.012407 2.300856 2.846667 4.280445 16 H 3.452090 3.702183 2.518621 2.779978 4.501685 17 C 2.844700 2.300662 3.012629 3.202384 3.893541 18 H 2.775828 2.517786 3.700696 3.450507 3.754666 19 C 4.822993 3.937999 3.939406 4.824485 5.827216 20 H 5.384531 4.311131 4.313564 5.386215 6.301377 21 H 5.632668 4.846489 4.846649 5.633769 6.675407 22 O 3.946205 2.931733 3.854055 4.375724 4.898103 23 O 4.373069 3.850558 2.930085 3.946297 5.403101 6 7 8 9 10 6 H 0.000000 7 H 2.898039 0.000000 8 H 2.343519 1.746835 0.000000 9 C 3.387008 3.498506 3.844987 0.000000 10 H 4.289135 4.540686 4.923364 1.087060 0.000000 11 C 3.844090 3.004200 3.387303 1.411408 2.167260 12 H 4.922268 3.866098 4.289305 2.167216 2.490582 13 H 4.210353 2.586013 2.504547 3.385268 4.268799 14 H 2.505169 4.222376 4.212412 2.135021 2.458123 15 C 3.332126 3.895568 2.807990 3.156734 3.896991 16 H 3.432923 3.759827 2.344047 3.975577 4.831587 17 C 2.802949 4.280528 3.335347 2.831210 3.427329 18 H 2.336680 4.499765 3.433932 3.464523 4.079338 19 C 5.002265 5.828144 5.006797 3.698880 3.835623 20 H 5.724241 6.302219 5.728892 3.755810 3.622876 21 H 5.642495 6.676161 5.646586 4.759332 4.894172 22 O 4.023107 5.405115 4.645733 3.067497 3.222312 23 O 4.641147 4.897850 4.027156 3.550743 4.005351 11 12 13 14 15 11 C 0.000000 12 H 1.087053 0.000000 13 H 2.134848 2.458073 0.000000 14 H 3.385468 4.268866 4.890699 0.000000 15 C 2.830504 3.426063 2.702842 3.751383 0.000000 16 H 3.464389 4.078116 2.635604 4.486048 1.081446 17 C 3.157367 3.897598 3.751499 2.702780 1.383877 18 H 3.975120 4.831371 4.484434 2.635704 2.212806 19 C 3.699487 3.836275 4.315652 4.313593 2.243405 20 H 3.757086 3.624824 4.662821 4.659005 3.092332 21 H 4.759242 4.893632 5.126426 5.126415 2.855502 22 O 3.555432 4.010396 4.540783 3.069117 2.259712 23 O 3.063215 3.217208 3.068532 4.537361 1.392965 16 17 18 19 20 16 H 0.000000 17 C 2.212699 0.000000 18 H 2.693017 1.081395 0.000000 19 C 3.159061 2.243625 3.160058 0.000000 20 H 4.047620 3.092194 4.047844 1.093459 0.000000 21 H 3.551469 2.856517 3.554252 1.104628 1.807364 22 O 3.257648 1.393314 2.110806 1.420130 2.062433 23 O 2.110849 2.259537 3.258417 1.420571 2.062361 21 22 23 21 H 0.000000 22 O 2.074616 0.000000 23 O 2.075090 2.287101 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 -2.081458 0.781945 -0.706419 2 6 0 -1.102207 1.365854 0.290748 3 6 0 -1.104289 -1.366872 0.282566 4 6 0 -2.083712 -0.775678 -0.709899 5 1 0 -3.086400 1.143979 -0.449132 6 1 0 -1.879141 1.176807 -1.711144 7 1 0 -3.089108 -1.135853 -0.451697 8 1 0 -1.884974 -1.166698 -1.716822 9 6 0 -0.813900 0.701340 1.468639 10 1 0 -0.370426 1.238161 2.303416 11 6 0 -0.814770 -0.710061 1.464368 12 1 0 -0.371606 -1.252409 2.295722 13 1 0 -0.966408 -2.445778 0.230727 14 1 0 -0.962931 2.444897 0.245481 15 6 0 0.755948 -0.690139 -0.890245 16 1 0 0.452360 -1.342890 -1.697262 17 6 0 0.756111 0.693735 -0.887367 18 1 0 0.451014 1.350119 -1.690792 19 6 0 2.589904 -0.001044 0.202744 20 1 0 2.869438 -0.002612 1.259867 21 1 0 3.489972 -0.001557 -0.437631 22 8 0 1.797663 1.143509 -0.078542 23 8 0 1.794642 -1.143590 -0.080400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9543231 0.9990064 0.9272870 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 649.1669461136 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 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\endo_molecule\endo_molecule_B3LYP_fresh_transitionstate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000739 0.000158 0.000061 Ang= -0.09 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) = -500.490584129 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.000008621 -0.000007459 0.000015839 2 6 -0.000016883 0.000017535 -0.000064884 3 6 -0.000033402 0.000050926 -0.000024243 4 6 0.000025314 -0.000020098 -0.000023256 5 1 0.000002726 0.000003185 0.000004566 6 1 0.000011097 -0.000004898 -0.000001290 7 1 0.000001000 -0.000000063 -0.000010587 8 1 -0.000011173 -0.000005947 -0.000000267 9 6 -0.000015003 -0.000003816 -0.000018904 10 1 0.000008420 -0.000001887 0.000009285 11 6 -0.000003802 -0.000033884 0.000039037 12 1 0.000011753 0.000001995 0.000005219 13 1 -0.000010659 0.000009362 0.000007133 14 1 -0.000015622 0.000005631 0.000016702 15 6 0.000190523 -0.000342662 0.000089173 16 1 0.000026651 0.000025295 0.000029822 17 6 -0.000179021 0.000332603 0.000136125 18 1 -0.000064321 -0.000013868 -0.000022179 19 6 0.000086239 0.000172070 -0.000044266 20 1 0.000033221 -0.000010511 0.000004805 21 1 -0.000009352 0.000004745 0.000035474 22 8 0.000187347 -0.000170291 -0.000079339 23 8 -0.000233673 -0.000007963 -0.000103967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342662 RMS 0.000087091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203082 RMS 0.000032408 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03911 0.00075 0.00164 0.00308 0.00468 Eigenvalues --- 0.01393 0.01426 0.01644 0.01678 0.02307 Eigenvalues --- 0.02394 0.02538 0.02716 0.03066 0.03119 Eigenvalues --- 0.03686 0.04067 0.04269 0.04572 0.04602 Eigenvalues --- 0.04720 0.05393 0.05705 0.06245 0.07084 Eigenvalues --- 0.07266 0.08316 0.08421 0.08514 0.08907 Eigenvalues --- 0.09906 0.10255 0.10482 0.11503 0.11740 Eigenvalues --- 0.11744 0.12997 0.15062 0.18042 0.18450 Eigenvalues --- 0.24415 0.24753 0.25847 0.26958 0.28019 Eigenvalues --- 0.31680 0.31766 0.32183 0.32471 0.32597 Eigenvalues --- 0.33238 0.33567 0.34050 0.34738 0.35243 Eigenvalues --- 0.35315 0.35513 0.35695 0.35720 0.36147 Eigenvalues --- 0.36920 0.40813 0.45358 Eigenvectors required to have negative eigenvalues: R7 R11 D69 D67 D76 1 0.60058 0.58748 0.15281 -0.14908 -0.13078 D72 R18 D20 D43 D34 1 0.12699 -0.12029 -0.11066 0.10793 -0.10557 RFO step: Lambda0=1.900677830D-09 Lambda=-5.26606061D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00355717 RMS(Int)= 0.00001601 Iteration 2 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00001 0.00000 -0.00011 -0.00011 2.86220 R2 2.94349 -0.00003 0.00000 0.00007 0.00008 2.94357 R3 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R4 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R5 2.61311 0.00000 0.00000 -0.00005 -0.00005 2.61305 R6 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R7 4.34762 -0.00001 0.00000 0.00084 0.00084 4.34846 R8 2.86203 0.00003 0.00000 0.00026 0.00026 2.86229 R9 2.61294 0.00004 0.00000 0.00012 0.00012 2.61305 R10 2.05775 0.00001 0.00000 0.00003 0.00003 2.05778 R11 4.34799 -0.00002 0.00000 -0.00001 -0.00001 4.34798 R12 2.07631 0.00000 0.00000 -0.00002 -0.00002 2.07628 R13 2.07551 0.00000 0.00000 0.00002 0.00002 2.07553 R14 2.05425 0.00001 0.00000 0.00003 0.00003 2.05428 R15 2.66717 -0.00001 0.00000 0.00004 0.00004 2.66721 R16 2.05423 0.00000 0.00000 0.00005 0.00005 2.05428 R17 2.04364 0.00000 0.00000 -0.00009 -0.00009 2.04355 R18 2.61515 -0.00020 0.00000 -0.00108 -0.00108 2.61406 R19 2.63232 0.00004 0.00000 -0.00006 -0.00006 2.63226 R20 2.04354 0.00001 0.00000 0.00004 0.00004 2.04358 R21 2.63298 -0.00015 0.00000 -0.00099 -0.00099 2.63200 R22 2.06634 0.00000 0.00000 0.00020 0.00020 2.06654 R23 2.08745 -0.00001 0.00000 -0.00019 -0.00019 2.08726 R24 2.68366 0.00007 0.00000 0.00088 0.00088 2.68454 R25 2.68449 -0.00014 0.00000 -0.00024 -0.00024 2.68425 A1 1.96916 0.00000 0.00000 -0.00001 -0.00001 1.96914 A2 1.88614 0.00000 0.00000 -0.00015 -0.00015 1.88599 A3 1.92256 0.00000 0.00000 0.00020 0.00020 1.92276 A4 1.90573 0.00001 0.00000 -0.00012 -0.00012 1.90561 A5 1.93664 -0.00001 0.00000 0.00005 0.00005 1.93669 A6 1.83821 0.00000 0.00000 0.00002 0.00002 1.83823 A7 2.10636 0.00001 0.00000 -0.00025 -0.00025 2.10611 A8 2.02342 -0.00001 0.00000 0.00033 0.00033 2.02374 A9 1.64333 0.00001 0.00000 0.00065 0.00065 1.64398 A10 2.07709 -0.00001 0.00000 -0.00018 -0.00018 2.07690 A11 1.69854 -0.00001 0.00000 -0.00019 -0.00018 1.69835 A12 1.73644 0.00001 0.00000 -0.00020 -0.00020 1.73625 A13 2.10606 0.00000 0.00000 -0.00007 -0.00007 2.10599 A14 2.02356 0.00000 0.00000 0.00008 0.00008 2.02364 A15 1.64487 -0.00001 0.00000 -0.00099 -0.00100 1.64388 A16 2.07696 0.00000 0.00000 0.00001 0.00001 2.07697 A17 1.69780 -0.00002 0.00000 0.00086 0.00086 1.69866 A18 1.73633 0.00002 0.00000 0.00006 0.00006 1.73639 A19 1.96920 -0.00001 0.00000 -0.00001 -0.00001 1.96919 A20 1.90563 0.00001 0.00000 0.00000 0.00000 1.90563 A21 1.93671 -0.00001 0.00000 -0.00007 -0.00007 1.93665 A22 1.88578 0.00000 0.00000 0.00018 0.00018 1.88595 A23 1.92281 0.00000 0.00000 -0.00008 -0.00008 1.92273 A24 1.83829 0.00000 0.00000 -0.00002 -0.00002 1.83827 A25 2.09656 0.00000 0.00000 0.00011 0.00011 2.09667 A26 2.06900 0.00000 0.00000 -0.00003 -0.00003 2.06897 A27 2.09024 0.00000 0.00000 -0.00003 -0.00003 2.09021 A28 2.06887 -0.00002 0.00000 0.00004 0.00004 2.06891 A29 2.09673 0.00001 0.00000 -0.00004 -0.00004 2.09669 A30 2.09018 0.00001 0.00000 0.00009 0.00009 2.09027 A31 1.54668 -0.00002 0.00000 -0.00085 -0.00085 1.54583 A32 1.86832 0.00005 0.00000 0.00020 0.00020 1.86852 A33 1.78317 0.00000 0.00000 0.00187 0.00187 1.78504 A34 2.22078 0.00000 0.00000 0.00014 0.00015 2.22093 A35 2.03386 -0.00003 0.00000 -0.00132 -0.00131 2.03255 A36 1.90100 0.00001 0.00000 0.00057 0.00056 1.90155 A37 1.86828 0.00000 0.00000 0.00003 0.00003 1.86830 A38 1.54603 0.00001 0.00000 0.00024 0.00024 1.54627 A39 1.78466 -0.00006 0.00000 -0.00002 -0.00001 1.78465 A40 2.22106 -0.00002 0.00000 -0.00026 -0.00026 2.22081 A41 1.90086 0.00009 0.00000 0.00077 0.00077 1.90162 A42 2.03337 -0.00005 0.00000 -0.00072 -0.00071 2.03266 A43 1.93067 0.00000 0.00000 -0.00062 -0.00062 1.93005 A44 1.91268 -0.00001 0.00000 -0.00065 -0.00065 1.91203 A45 1.91203 -0.00001 0.00000 0.00026 0.00027 1.91230 A46 1.91783 -0.00001 0.00000 0.00021 0.00022 1.91804 A47 1.91796 0.00000 0.00000 -0.00003 -0.00002 1.91793 A48 1.87175 0.00003 0.00000 0.00087 0.00084 1.87259 A49 1.84610 -0.00007 0.00000 0.00100 0.00098 1.84707 A50 1.84575 -0.00004 0.00000 0.00149 0.00146 1.84721 D1 -0.54864 -0.00002 0.00000 -0.00158 -0.00158 -0.55022 D2 3.00675 -0.00001 0.00000 -0.00127 -0.00127 3.00548 D3 1.21499 -0.00002 0.00000 -0.00144 -0.00144 1.21355 D4 1.56016 -0.00001 0.00000 -0.00184 -0.00184 1.55832 D5 -1.16763 0.00000 0.00000 -0.00153 -0.00153 -1.16916 D6 -2.95939 -0.00001 0.00000 -0.00170 -0.00170 -2.96109 D7 -2.72340 -0.00001 0.00000 -0.00179 -0.00179 -2.72520 D8 0.83199 0.00000 0.00000 -0.00148 -0.00148 0.83051 D9 -0.95977 -0.00001 0.00000 -0.00166 -0.00166 -0.96142 D10 -0.00200 0.00001 0.00000 0.00162 0.00163 -0.00038 D11 2.09509 0.00001 0.00000 0.00185 0.00185 2.09694 D12 -2.16946 0.00001 0.00000 0.00179 0.00179 -2.16767 D13 -2.09959 0.00000 0.00000 0.00191 0.00191 -2.09769 D14 -0.00250 0.00000 0.00000 0.00213 0.00213 -0.00037 D15 2.01613 0.00000 0.00000 0.00207 0.00207 2.01820 D16 2.16504 0.00000 0.00000 0.00192 0.00192 2.16696 D17 -2.02105 0.00001 0.00000 0.00214 0.00214 -2.01891 D18 -0.00242 0.00001 0.00000 0.00208 0.00208 -0.00034 D19 -2.81100 0.00001 0.00000 0.00079 0.00079 -2.81022 D20 0.58036 0.00001 0.00000 0.00059 0.00059 0.58095 D21 -0.09568 0.00000 0.00000 0.00059 0.00059 -0.09509 D22 -2.98749 0.00000 0.00000 0.00038 0.00039 -2.98711 D23 1.73950 0.00000 0.00000 0.00019 0.00019 1.73969 D24 -1.15231 0.00000 0.00000 -0.00001 -0.00001 -1.15233 D25 -1.12845 0.00001 0.00000 0.00195 0.00195 -1.12650 D26 1.11852 0.00000 0.00000 0.00177 0.00177 1.12029 D27 -3.12551 -0.00006 0.00000 0.00108 0.00109 -3.12443 D28 0.99531 0.00002 0.00000 0.00179 0.00179 0.99709 D29 -3.04091 0.00001 0.00000 0.00161 0.00161 -3.03930 D30 -1.00176 -0.00005 0.00000 0.00093 0.00093 -1.00083 D31 3.10965 0.00001 0.00000 0.00150 0.00150 3.11115 D32 -0.92657 0.00000 0.00000 0.00132 0.00132 -0.92525 D33 1.11258 -0.00006 0.00000 0.00063 0.00064 1.11322 D34 0.55179 0.00000 0.00000 -0.00099 -0.00099 0.55080 D35 -1.55666 -0.00001 0.00000 -0.00111 -0.00111 -1.55777 D36 2.72687 -0.00001 0.00000 -0.00114 -0.00114 2.72573 D37 -3.00433 0.00001 0.00000 -0.00094 -0.00094 -3.00527 D38 1.17040 0.00000 0.00000 -0.00106 -0.00106 1.16935 D39 -0.82925 0.00000 0.00000 -0.00109 -0.00109 -0.83034 D40 -1.21188 0.00003 0.00000 -0.00137 -0.00137 -1.21324 D41 2.96286 0.00002 0.00000 -0.00149 -0.00149 2.96137 D42 0.96320 0.00001 0.00000 -0.00152 -0.00152 0.96168 D43 -0.58100 -0.00001 0.00000 -0.00005 -0.00006 -0.58105 D44 2.81048 0.00000 0.00000 -0.00045 -0.00045 2.81004 D45 2.98755 -0.00001 0.00000 -0.00012 -0.00012 2.98743 D46 0.09585 -0.00001 0.00000 -0.00052 -0.00052 0.09533 D47 1.15299 -0.00002 0.00000 -0.00072 -0.00072 1.15227 D48 -1.73871 -0.00002 0.00000 -0.00111 -0.00111 -1.73983 D49 -1.12134 0.00000 0.00000 0.00217 0.00217 -1.11918 D50 1.12557 0.00000 0.00000 0.00205 0.00205 1.12762 D51 3.12216 0.00003 0.00000 0.00356 0.00356 3.12572 D52 3.03821 0.00000 0.00000 0.00229 0.00229 3.04050 D53 -0.99806 0.00000 0.00000 0.00217 0.00217 -0.99588 D54 0.99853 0.00003 0.00000 0.00369 0.00368 1.00221 D55 0.92422 0.00000 0.00000 0.00203 0.00203 0.92626 D56 -3.11205 0.00000 0.00000 0.00191 0.00191 -3.11013 D57 -1.11546 0.00003 0.00000 0.00343 0.00342 -1.11203 D58 -0.00033 0.00001 0.00000 0.00029 0.00029 -0.00005 D59 2.89233 0.00000 0.00000 0.00066 0.00066 2.89299 D60 -2.89308 0.00000 0.00000 0.00007 0.00007 -2.89301 D61 -0.00041 0.00000 0.00000 0.00044 0.00044 0.00003 D62 0.00139 -0.00001 0.00000 -0.00206 -0.00206 -0.00067 D63 -1.77143 -0.00002 0.00000 -0.00228 -0.00228 -1.77371 D64 1.91877 -0.00004 0.00000 -0.00172 -0.00171 1.91706 D65 1.77498 0.00000 0.00000 -0.00297 -0.00297 1.77201 D66 0.00216 -0.00001 0.00000 -0.00319 -0.00319 -0.00102 D67 -2.59082 -0.00003 0.00000 -0.00263 -0.00262 -2.59345 D68 -1.91436 -0.00004 0.00000 -0.00455 -0.00456 -1.91892 D69 2.59601 -0.00005 0.00000 -0.00477 -0.00478 2.59123 D70 0.00302 -0.00007 0.00000 -0.00421 -0.00421 -0.00119 D71 -2.16967 0.00001 0.00000 0.00953 0.00954 -2.16013 D72 2.46256 0.00003 0.00000 0.00988 0.00988 2.47244 D73 -0.19723 0.00006 0.00000 0.01084 0.01084 -0.18639 D74 2.16557 0.00003 0.00000 -0.00398 -0.00398 2.16158 D75 0.19255 0.00003 0.00000 -0.00430 -0.00430 0.18825 D76 -2.46675 0.00000 0.00000 -0.00390 -0.00390 -2.47065 D77 -2.38729 0.00001 0.00000 0.01063 0.01064 -2.37665 D78 1.77100 0.00002 0.00000 0.01169 0.01168 1.78268 D79 -0.31312 0.00001 0.00000 0.01109 0.01109 -0.30203 D80 2.38948 -0.00005 0.00000 -0.01371 -0.01371 2.37577 D81 -1.76913 -0.00006 0.00000 -0.01433 -0.01432 -1.78346 D82 0.31491 -0.00005 0.00000 -0.01358 -0.01358 0.30133 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.023293 0.001800 NO RMS Displacement 0.003558 0.001200 NO Predicted change in Energy=-2.632186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085809 -0.778506 -0.731543 2 6 0 1.139428 -1.366327 0.294559 3 6 0 1.138605 1.366454 0.294635 4 6 0 2.085563 0.779162 -0.731302 5 1 0 3.098908 -1.139417 -0.506664 6 1 0 1.852803 -1.171351 -1.730386 7 1 0 3.098455 1.140339 -0.505936 8 1 0 1.852768 1.172197 -1.730122 9 6 0 0.889064 -0.705739 1.483251 10 1 0 0.473630 -1.245505 2.330485 11 6 0 0.888605 0.705687 1.483304 12 1 0 0.472856 1.245171 2.330563 13 1 0 0.998067 2.445382 0.250676 14 1 0 0.999266 -2.445297 0.250581 15 6 0 -0.757202 0.691289 -0.820704 16 1 0 -0.478194 1.345525 -1.635292 17 6 0 -0.757337 -0.692014 -0.820198 18 1 0 -0.479260 -1.346805 -1.634678 19 6 0 -2.551963 0.000073 0.336405 20 1 0 -2.785429 0.000735 1.404760 21 1 0 -3.479237 -0.000709 -0.263719 22 8 0 -1.771101 -1.144024 0.021135 23 8 0 -1.772009 1.144062 0.019193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514613 0.000000 3 C 2.559510 2.732781 0.000000 4 C 1.557669 2.559431 1.514657 0.000000 5 H 1.098726 2.129087 3.280893 2.181348 0.000000 6 H 1.098320 2.155765 3.324341 2.203826 1.746795 7 H 2.181357 3.280542 2.129097 1.098722 2.279756 8 H 2.203794 3.324498 2.155784 1.098322 2.897114 9 C 2.518492 1.382768 2.401888 2.922463 3.005204 10 H 3.491879 2.145432 3.377752 4.009008 3.866880 11 C 2.922614 2.401930 1.382768 2.518449 3.499975 12 H 4.009162 3.377803 2.145445 3.491848 4.542276 13 H 3.541383 3.814582 1.088930 2.218832 4.223492 14 H 2.218858 1.088924 3.814551 3.541366 2.585970 15 C 3.201712 3.012442 2.300851 2.845528 4.280152 16 H 3.449983 3.700698 2.517756 2.776836 4.499378 17 C 2.845842 2.301109 3.012431 3.202240 3.894753 18 H 2.778164 2.518430 3.701555 3.451687 3.757488 19 C 4.822409 3.936390 3.935611 4.822201 5.825938 20 H 5.375869 4.301850 4.300652 5.375433 6.291178 21 H 5.638578 4.848573 4.848233 5.638602 6.680395 22 O 3.946629 2.931784 3.852751 4.374776 4.898529 23 O 4.375229 3.854133 2.932064 3.946803 5.405242 6 7 8 9 10 6 H 0.000000 7 H 2.897385 0.000000 8 H 2.343548 1.746821 0.000000 9 C 3.387190 3.499469 3.844624 0.000000 10 H 4.289323 4.541722 4.922989 1.087077 0.000000 11 C 3.844575 3.004902 3.387233 1.411426 2.167272 12 H 4.922920 3.866586 4.289364 2.167307 2.490676 13 H 4.211406 2.585967 2.505010 3.385364 4.268874 14 H 2.505134 4.223233 4.211640 2.134872 2.458006 15 C 3.333029 3.894460 2.805398 3.157545 3.898219 16 H 3.431801 3.756324 2.339321 3.975222 4.831851 17 C 2.805537 4.280585 3.334050 2.831378 3.427599 18 H 2.340612 4.501110 3.434070 3.464789 4.079311 19 C 5.004581 5.825545 5.004604 3.695145 3.831714 20 H 5.719801 6.290433 5.719500 3.742615 3.609923 21 H 5.652625 6.680322 5.652992 4.757208 4.889230 22 O 4.025078 5.404507 4.643727 3.066978 3.222144 23 O 4.643429 4.898693 4.024910 3.556197 4.011856 11 12 13 14 15 11 C 0.000000 12 H 1.087078 0.000000 13 H 2.134922 2.458105 0.000000 14 H 3.385343 4.268839 4.890679 0.000000 15 C 2.831492 3.427873 2.702900 3.751134 0.000000 16 H 3.464560 4.079531 2.635509 4.484388 1.081398 17 C 3.157343 3.897866 3.751196 2.703003 1.383303 18 H 3.975625 4.831978 4.485281 2.635702 2.212156 19 C 3.694696 3.830988 4.311566 4.312589 2.244515 20 H 3.741879 3.608623 4.650060 4.651786 3.089217 21 H 4.757009 4.888922 5.127789 5.128109 2.863314 22 O 3.554350 4.009620 4.539253 3.069347 2.259437 23 O 3.068331 3.223673 3.069257 4.540595 1.392933 16 17 18 19 20 16 H 0.000000 17 C 2.212208 0.000000 18 H 2.692330 1.081414 0.000000 19 C 3.162016 2.244415 3.161542 0.000000 20 H 4.046444 3.089255 4.046290 1.093567 0.000000 21 H 3.563680 2.862920 3.562494 1.104530 1.806985 22 O 3.257792 1.392793 2.109903 1.420598 2.062463 23 O 2.109944 2.259494 3.257439 1.420445 2.062526 21 22 23 21 H 0.000000 22 O 2.075100 0.000000 23 O 2.074890 2.288087 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 -2.082856 0.777855 -0.708194 2 6 0 -1.103282 1.366547 0.285753 3 6 0 -1.102370 -1.366233 0.288111 4 6 0 -2.082553 -0.779813 -0.706645 5 1 0 -3.088029 1.138952 -0.450447 6 1 0 -1.882816 1.169856 -1.714488 7 1 0 -3.087480 -1.140803 -0.447806 8 1 0 -1.882699 -1.173691 -1.712244 9 6 0 -0.813965 0.706966 1.466132 10 1 0 -0.370928 1.247449 2.298798 11 6 0 -0.813460 -0.704460 1.467363 12 1 0 -0.370073 -1.243226 2.300956 13 1 0 -0.963320 -2.445197 0.240469 14 1 0 -0.964675 2.445480 0.236280 15 6 0 0.755735 -0.692005 -0.889503 16 1 0 0.450127 -1.346930 -1.693927 17 6 0 0.755843 0.691298 -0.890170 18 1 0 0.451127 1.345399 -1.695625 19 6 0 2.587534 0.000197 0.207411 20 1 0 2.855986 0.000439 1.267516 21 1 0 3.494583 0.000475 -0.422865 22 8 0 1.796696 1.144023 -0.082992 23 8 0 1.797611 -1.144063 -0.083028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534646 0.9990700 0.9274430 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 649.1510906800 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 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\endo_molecule\endo_molecule_B3LYP_fresh_transitionstate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001625 -0.000005 -0.000325 Ang= 0.19 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) = -500.490586430 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 0.000002928 0.000004535 -0.000002185 2 6 -0.000007415 -0.000002020 0.000006754 3 6 0.000019932 -0.000001320 -0.000012268 4 6 -0.000006324 0.000000630 0.000000474 5 1 -0.000000405 0.000000464 -0.000001682 6 1 -0.000003975 0.000000904 -0.000000823 7 1 -0.000000834 0.000000636 -0.000001745 8 1 0.000002327 0.000000081 -0.000000650 9 6 0.000004474 -0.000007902 0.000010331 10 1 0.000000932 -0.000000893 -0.000001573 11 6 -0.000005969 -0.000003421 0.000000445 12 1 -0.000000199 -0.000001245 0.000001063 13 1 -0.000007490 -0.000002459 -0.000001318 14 1 0.000005608 -0.000002077 -0.000003984 15 6 -0.000060424 0.000100595 -0.000005104 16 1 -0.000024219 -0.000005510 -0.000010956 17 6 0.000067195 -0.000091573 -0.000016078 18 1 0.000028316 -0.000003459 0.000012683 19 6 -0.000001256 -0.000057717 0.000024630 20 1 -0.000003637 0.000006279 0.000002418 21 1 0.000004053 -0.000005157 -0.000001192 22 8 -0.000084923 0.000042961 -0.000006071 23 8 0.000071306 0.000027668 0.000006832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100595 RMS 0.000026599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067573 RMS 0.000010581 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03911 0.00061 0.00126 0.00332 0.00498 Eigenvalues --- 0.01394 0.01427 0.01644 0.01685 0.02324 Eigenvalues --- 0.02394 0.02537 0.02716 0.03080 0.03121 Eigenvalues --- 0.03687 0.04067 0.04269 0.04572 0.04603 Eigenvalues --- 0.04720 0.05393 0.05707 0.06246 0.07083 Eigenvalues --- 0.07266 0.08317 0.08422 0.08514 0.08911 Eigenvalues --- 0.09917 0.10255 0.10499 0.11504 0.11740 Eigenvalues --- 0.11745 0.13003 0.15072 0.18079 0.18453 Eigenvalues --- 0.24421 0.24754 0.25888 0.26966 0.28053 Eigenvalues --- 0.31739 0.31796 0.32184 0.32474 0.32601 Eigenvalues --- 0.33238 0.33567 0.34054 0.34739 0.35245 Eigenvalues --- 0.35315 0.35513 0.35698 0.35722 0.36147 Eigenvalues --- 0.36927 0.40846 0.45372 Eigenvectors required to have negative eigenvalues: R7 R11 D69 D67 D76 1 0.60009 0.58770 0.15364 -0.14865 -0.13047 D72 R18 D20 D43 D34 1 0.12554 -0.12032 -0.11065 0.10805 -0.10594 RFO step: Lambda0=2.137113719D-09 Lambda=-4.28705834D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137287 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86220 0.00001 0.00000 0.00008 0.00008 2.86229 R2 2.94357 0.00001 0.00000 -0.00002 -0.00002 2.94354 R3 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R4 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07552 R5 2.61305 0.00000 0.00000 0.00006 0.00006 2.61311 R6 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R7 4.34846 -0.00001 0.00000 -0.00088 -0.00088 4.34759 R8 2.86229 0.00000 0.00000 -0.00011 -0.00011 2.86218 R9 2.61305 0.00001 0.00000 0.00002 0.00002 2.61307 R10 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R11 4.34798 0.00000 0.00000 0.00117 0.00117 4.34915 R12 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R13 2.07553 0.00000 0.00000 0.00001 0.00001 2.07553 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.66721 0.00000 0.00000 0.00000 0.00000 2.66721 R16 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R17 2.04355 0.00000 0.00000 -0.00001 -0.00001 2.04354 R18 2.61406 0.00007 0.00000 0.00030 0.00030 2.61437 R19 2.63226 -0.00003 0.00000 -0.00042 -0.00042 2.63184 R20 2.04358 0.00000 0.00000 -0.00003 -0.00003 2.04355 R21 2.63200 0.00004 0.00000 0.00021 0.00021 2.63221 R22 2.06654 0.00000 0.00000 0.00007 0.00007 2.06661 R23 2.08726 0.00000 0.00000 -0.00006 -0.00006 2.08720 R24 2.68454 -0.00003 0.00000 -0.00027 -0.00027 2.68428 R25 2.68425 0.00005 0.00000 0.00041 0.00041 2.68466 A1 1.96914 0.00000 0.00000 0.00006 0.00006 1.96920 A2 1.88599 0.00000 0.00000 -0.00006 -0.00006 1.88593 A3 1.92276 0.00000 0.00000 -0.00001 -0.00001 1.92274 A4 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A5 1.93669 0.00000 0.00000 -0.00005 -0.00005 1.93664 A6 1.83823 0.00000 0.00000 0.00005 0.00005 1.83828 A7 2.10611 0.00000 0.00000 -0.00018 -0.00018 2.10593 A8 2.02374 0.00000 0.00000 -0.00012 -0.00012 2.02363 A9 1.64398 0.00000 0.00000 0.00001 0.00001 1.64399 A10 2.07690 0.00000 0.00000 0.00010 0.00010 2.07700 A11 1.69835 0.00000 0.00000 0.00053 0.00053 1.69888 A12 1.73625 0.00000 0.00000 -0.00010 -0.00010 1.73615 A13 2.10599 0.00000 0.00000 0.00020 0.00020 2.10619 A14 2.02364 0.00000 0.00000 0.00007 0.00007 2.02371 A15 1.64388 0.00001 0.00000 -0.00005 -0.00005 1.64382 A16 2.07697 0.00000 0.00000 -0.00009 -0.00009 2.07689 A17 1.69866 0.00000 0.00000 -0.00039 -0.00039 1.69827 A18 1.73639 -0.00001 0.00000 0.00002 0.00002 1.73640 A19 1.96919 0.00000 0.00000 -0.00006 -0.00006 1.96914 A20 1.90563 0.00000 0.00000 -0.00002 -0.00002 1.90561 A21 1.93665 0.00000 0.00000 0.00005 0.00005 1.93670 A22 1.88595 0.00000 0.00000 0.00005 0.00005 1.88600 A23 1.92273 0.00000 0.00000 0.00004 0.00004 1.92276 A24 1.83827 0.00000 0.00000 -0.00006 -0.00006 1.83821 A25 2.09667 0.00000 0.00000 0.00005 0.00005 2.09672 A26 2.06897 0.00000 0.00000 -0.00011 -0.00011 2.06886 A27 2.09021 0.00000 0.00000 0.00008 0.00008 2.09029 A28 2.06891 0.00001 0.00000 0.00008 0.00008 2.06899 A29 2.09669 0.00000 0.00000 -0.00004 -0.00004 2.09665 A30 2.09027 0.00000 0.00000 -0.00003 -0.00003 2.09024 A31 1.54583 0.00001 0.00000 0.00002 0.00002 1.54585 A32 1.86852 -0.00002 0.00000 -0.00034 -0.00034 1.86817 A33 1.78504 0.00000 0.00000 -0.00008 -0.00008 1.78497 A34 2.22093 0.00000 0.00000 -0.00003 -0.00003 2.22090 A35 2.03255 0.00000 0.00000 0.00010 0.00010 2.03265 A36 1.90155 0.00001 0.00000 0.00014 0.00014 1.90169 A37 1.86830 0.00001 0.00000 0.00025 0.00024 1.86855 A38 1.54627 -0.00001 0.00000 -0.00002 -0.00002 1.54625 A39 1.78465 0.00002 0.00000 0.00050 0.00050 1.78516 A40 2.22081 0.00001 0.00000 -0.00003 -0.00003 2.22078 A41 1.90162 -0.00003 0.00000 -0.00006 -0.00007 1.90156 A42 2.03266 0.00002 0.00000 -0.00028 -0.00028 2.03238 A43 1.93005 0.00000 0.00000 -0.00013 -0.00013 1.92992 A44 1.91203 0.00000 0.00000 0.00035 0.00036 1.91238 A45 1.91230 0.00000 0.00000 -0.00024 -0.00024 1.91207 A46 1.91804 -0.00001 0.00000 -0.00017 -0.00017 1.91787 A47 1.91793 0.00000 0.00000 0.00000 0.00000 1.91794 A48 1.87259 0.00001 0.00000 0.00020 0.00019 1.87279 A49 1.84707 0.00001 0.00000 0.00064 0.00064 1.84771 A50 1.84721 0.00000 0.00000 0.00034 0.00034 1.84754 D1 -0.55022 0.00000 0.00000 -0.00106 -0.00106 -0.55128 D2 3.00548 0.00000 0.00000 -0.00059 -0.00059 3.00489 D3 1.21355 0.00000 0.00000 -0.00046 -0.00046 1.21309 D4 1.55832 0.00000 0.00000 -0.00105 -0.00105 1.55727 D5 -1.16916 0.00000 0.00000 -0.00058 -0.00058 -1.16974 D6 -2.96109 0.00000 0.00000 -0.00045 -0.00045 -2.96154 D7 -2.72520 0.00000 0.00000 -0.00103 -0.00103 -2.72622 D8 0.83051 0.00000 0.00000 -0.00056 -0.00056 0.82995 D9 -0.96142 0.00000 0.00000 -0.00043 -0.00043 -0.96185 D10 -0.00038 0.00000 0.00000 0.00135 0.00135 0.00097 D11 2.09694 0.00000 0.00000 0.00136 0.00136 2.09830 D12 -2.16767 0.00000 0.00000 0.00130 0.00130 -2.16637 D13 -2.09769 0.00000 0.00000 0.00138 0.00138 -2.09631 D14 -0.00037 0.00000 0.00000 0.00139 0.00139 0.00102 D15 2.01820 0.00000 0.00000 0.00133 0.00133 2.01953 D16 2.16696 0.00000 0.00000 0.00134 0.00134 2.16830 D17 -2.01891 0.00000 0.00000 0.00135 0.00135 -2.01756 D18 -0.00034 0.00000 0.00000 0.00129 0.00129 0.00095 D19 -2.81022 0.00000 0.00000 0.00030 0.00030 -2.80992 D20 0.58095 0.00000 0.00000 0.00022 0.00021 0.58117 D21 -0.09509 0.00000 0.00000 -0.00024 -0.00024 -0.09533 D22 -2.98711 0.00000 0.00000 -0.00032 -0.00032 -2.98743 D23 1.73969 0.00000 0.00000 -0.00001 -0.00001 1.73968 D24 -1.15233 0.00000 0.00000 -0.00009 -0.00009 -1.15242 D25 -1.12650 0.00000 0.00000 -0.00143 -0.00143 -1.12793 D26 1.12029 0.00000 0.00000 -0.00142 -0.00142 1.11887 D27 -3.12443 0.00002 0.00000 -0.00167 -0.00167 -3.12609 D28 0.99709 0.00000 0.00000 -0.00152 -0.00152 0.99558 D29 -3.03930 0.00000 0.00000 -0.00150 -0.00150 -3.04081 D30 -1.00083 0.00002 0.00000 -0.00176 -0.00176 -1.00259 D31 3.11115 0.00000 0.00000 -0.00129 -0.00129 3.10985 D32 -0.92525 0.00000 0.00000 -0.00128 -0.00128 -0.92653 D33 1.11322 0.00002 0.00000 -0.00153 -0.00153 1.11169 D34 0.55080 0.00000 0.00000 -0.00104 -0.00104 0.54976 D35 -1.55777 0.00000 0.00000 -0.00101 -0.00101 -1.55878 D36 2.72573 0.00000 0.00000 -0.00099 -0.00099 2.72474 D37 -3.00527 0.00000 0.00000 -0.00059 -0.00059 -3.00586 D38 1.16935 0.00000 0.00000 -0.00056 -0.00056 1.16878 D39 -0.83034 0.00000 0.00000 -0.00054 -0.00054 -0.83088 D40 -1.21324 -0.00001 0.00000 -0.00059 -0.00059 -1.21383 D41 2.96137 -0.00001 0.00000 -0.00056 -0.00056 2.96081 D42 0.96168 -0.00001 0.00000 -0.00053 -0.00053 0.96115 D43 -0.58105 0.00000 0.00000 0.00021 0.00021 -0.58084 D44 2.81004 0.00000 0.00000 0.00017 0.00017 2.81020 D45 2.98743 0.00000 0.00000 -0.00029 -0.00029 2.98713 D46 0.09533 0.00000 0.00000 -0.00034 -0.00034 0.09499 D47 1.15227 0.00001 0.00000 -0.00005 -0.00005 1.15222 D48 -1.73983 0.00001 0.00000 -0.00009 -0.00009 -1.73992 D49 -1.11918 0.00000 0.00000 -0.00130 -0.00130 -1.12047 D50 1.12762 0.00000 0.00000 -0.00139 -0.00139 1.12623 D51 3.12572 0.00000 0.00000 -0.00140 -0.00140 3.12432 D52 3.04050 0.00000 0.00000 -0.00143 -0.00143 3.03908 D53 -0.99588 0.00000 0.00000 -0.00152 -0.00152 -0.99741 D54 1.00221 0.00000 0.00000 -0.00153 -0.00153 1.00069 D55 0.92626 0.00000 0.00000 -0.00123 -0.00123 0.92502 D56 -3.11013 0.00000 0.00000 -0.00133 -0.00133 -3.11146 D57 -1.11203 0.00000 0.00000 -0.00133 -0.00133 -1.11337 D58 -0.00005 0.00000 0.00000 0.00015 0.00015 0.00010 D59 2.89299 0.00000 0.00000 0.00019 0.00019 2.89318 D60 -2.89301 0.00000 0.00000 0.00007 0.00007 -2.89294 D61 0.00003 0.00000 0.00000 0.00011 0.00011 0.00014 D62 -0.00067 0.00000 0.00000 0.00171 0.00171 0.00104 D63 -1.77371 0.00001 0.00000 0.00155 0.00155 -1.77216 D64 1.91706 0.00002 0.00000 0.00237 0.00237 1.91943 D65 1.77201 0.00000 0.00000 0.00144 0.00144 1.77345 D66 -0.00102 0.00001 0.00000 0.00128 0.00128 0.00025 D67 -2.59345 0.00002 0.00000 0.00210 0.00210 -2.59134 D68 -1.91892 0.00001 0.00000 0.00190 0.00190 -1.91702 D69 2.59123 0.00002 0.00000 0.00174 0.00174 2.59297 D70 -0.00119 0.00003 0.00000 0.00256 0.00256 0.00137 D71 -2.16013 0.00001 0.00000 0.00049 0.00049 -2.15964 D72 2.47244 -0.00001 0.00000 0.00048 0.00048 2.47291 D73 -0.18639 -0.00002 0.00000 0.00012 0.00012 -0.18627 D74 2.16158 -0.00001 0.00000 -0.00362 -0.00362 2.15797 D75 0.18825 -0.00002 0.00000 -0.00410 -0.00410 0.18414 D76 -2.47065 -0.00001 0.00000 -0.00345 -0.00345 -2.47410 D77 -2.37665 0.00000 0.00000 0.00416 0.00416 -2.37249 D78 1.78268 0.00001 0.00000 0.00421 0.00421 1.78689 D79 -0.30203 0.00001 0.00000 0.00418 0.00418 -0.29785 D80 2.37577 0.00001 0.00000 -0.00227 -0.00227 2.37350 D81 -1.78346 0.00001 0.00000 -0.00258 -0.00258 -1.78604 D82 0.30133 0.00001 0.00000 -0.00267 -0.00267 0.29866 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006837 0.001800 NO RMS Displacement 0.001373 0.001200 NO Predicted change in Energy=-2.132589D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085852 -0.778803 -0.730806 2 6 0 1.138392 -1.366063 0.294685 3 6 0 1.139095 1.366704 0.294381 4 6 0 2.085678 0.778853 -0.731499 5 1 0 3.098693 -1.139634 -0.504649 6 1 0 1.853837 -1.172183 -1.729666 7 1 0 3.098676 1.140097 -0.506691 8 1 0 1.852624 1.171353 -1.730472 9 6 0 0.887921 -0.705225 1.483251 10 1 0 0.471867 -1.244649 2.330401 11 6 0 0.888359 0.706203 1.483055 12 1 0 0.472747 1.246077 2.330138 13 1 0 0.998946 2.445673 0.250293 14 1 0 0.997908 -2.444995 0.250702 15 6 0 -0.757537 0.691867 -0.821030 16 1 0 -0.479066 1.346878 -1.635172 17 6 0 -0.756853 -0.691596 -0.821606 18 1 0 -0.477501 -1.345548 -1.636303 19 6 0 -2.551365 -0.001020 0.337079 20 1 0 -2.781956 -0.001850 1.406094 21 1 0 -3.480307 -0.000440 -0.260403 22 8 0 -1.772061 -1.144814 0.017517 23 8 0 -1.771855 1.143496 0.019703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514657 0.000000 3 C 2.559405 2.732767 0.000000 4 C 1.557656 2.559505 1.514601 0.000000 5 H 1.098723 2.129080 3.280275 2.181342 0.000000 6 H 1.098317 2.155794 3.324691 2.203776 1.746823 7 H 2.181333 3.281121 2.129090 1.098727 2.279731 8 H 2.203823 3.324134 2.155763 1.098325 2.897584 9 C 2.518432 1.382799 2.401955 2.922708 3.004658 10 H 3.491840 2.145492 3.377829 4.009261 3.866361 11 C 2.922398 2.401880 1.382778 2.518551 3.499094 12 H 4.008943 3.377785 2.145431 3.491914 4.541280 13 H 3.541350 3.814544 1.088926 2.218826 4.222949 14 H 2.218824 1.088928 3.814563 3.541350 2.586082 15 C 3.202479 3.012381 2.301469 2.845954 4.280771 16 H 3.451840 3.701427 2.518335 2.777983 4.501242 17 C 2.845492 2.300644 3.012747 3.201612 3.894410 18 H 2.777031 2.517983 3.700977 3.449874 3.756621 19 C 4.821733 3.934392 3.935986 4.822056 5.824783 20 H 5.372668 4.297143 4.299242 5.373329 6.287092 21 H 5.639970 4.848239 4.849303 5.639984 6.681366 22 O 3.946827 2.931980 3.854764 4.375348 4.898666 23 O 4.374974 3.852666 2.932388 3.946875 5.404615 6 7 8 9 10 6 H 0.000000 7 H 2.896882 0.000000 8 H 2.343537 1.746786 0.000000 9 C 3.387312 3.500360 3.844504 0.000000 10 H 4.289433 4.542711 4.922829 1.087080 0.000000 11 C 3.844744 3.005471 3.387171 1.411428 2.167322 12 H 4.923149 3.867083 4.289312 2.167295 2.490726 13 H 4.211883 2.585812 2.505212 3.385361 4.268856 14 H 2.504900 4.223713 4.211124 2.134965 2.458190 15 C 3.334603 3.894881 2.805340 3.157389 3.897825 16 H 3.434681 3.757188 2.340229 3.975467 4.831775 17 C 2.805573 4.280113 3.332565 2.831578 3.427939 18 H 2.339639 4.499277 3.431202 3.464968 4.079977 19 C 5.004884 5.825552 5.004433 3.693007 3.828821 20 H 5.717801 6.288451 5.717848 3.737471 3.603644 21 H 5.655511 6.681654 5.654588 4.755887 4.886716 22 O 4.024989 5.405524 4.643107 3.068733 3.224067 23 O 4.644169 4.898895 4.025014 3.554454 4.009594 11 12 13 14 15 11 C 0.000000 12 H 1.087082 0.000000 13 H 2.134873 2.457980 0.000000 14 H 3.385373 4.268942 4.890668 0.000000 15 C 2.831605 3.427916 2.703480 3.751013 0.000000 16 H 3.464629 4.079189 2.635687 4.485117 1.081394 17 C 3.157852 3.898716 3.751567 2.702488 1.383463 18 H 3.975632 4.832405 4.484696 2.635603 2.212272 19 C 3.693931 3.830507 4.312603 4.310199 2.244800 20 H 3.738780 3.606143 4.649888 4.646640 3.088624 21 H 4.756493 4.887877 5.129131 5.127523 2.864798 22 O 3.556951 4.012947 4.541394 3.068807 2.259605 23 O 3.067468 3.222866 3.070207 4.538966 1.392710 16 17 18 19 20 16 H 0.000000 17 C 2.212336 0.000000 18 H 2.692427 1.081398 0.000000 19 C 3.162440 2.244932 3.162736 0.000000 20 H 4.046192 3.088599 4.046260 1.093603 0.000000 21 H 3.565488 2.865283 3.566407 1.104499 1.806906 22 O 3.257567 1.392904 2.109810 1.420457 2.062620 23 O 2.109805 2.259556 3.257767 1.420662 2.062571 21 22 23 21 H 0.000000 22 O 2.074833 0.000000 23 O 2.075056 2.288311 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 -2.082562 0.780377 -0.705889 2 6 0 -1.101793 1.366152 0.288670 3 6 0 -1.103632 -1.366613 0.285417 4 6 0 -2.083052 -0.777277 -0.708281 5 1 0 -3.087306 1.141340 -0.446300 6 1 0 -1.883211 1.174769 -1.711381 7 1 0 -3.088295 -1.138387 -0.450822 8 1 0 -1.882991 -1.168765 -1.714775 9 6 0 -0.812816 0.703912 1.467680 10 1 0 -0.369027 1.242247 2.301340 11 6 0 -0.813841 -0.707515 1.465963 12 1 0 -0.370942 -1.248477 2.298397 13 1 0 -0.965445 -2.445585 0.235591 14 1 0 -0.962381 2.445079 0.241286 15 6 0 0.755743 -0.691261 -0.890757 16 1 0 0.450497 -1.345271 -1.696057 17 6 0 0.755610 0.692201 -0.889805 18 1 0 0.450005 1.347155 -1.694207 19 6 0 2.586810 -0.000324 0.208755 20 1 0 2.852278 -0.000758 1.269648 21 1 0 3.495693 -0.000595 -0.418820 22 8 0 1.797933 1.144114 -0.083877 23 8 0 1.796856 -1.144197 -0.084174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531796 0.9991019 0.9274992 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 649.1416722132 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 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\endo_molecule\endo_molecule_B3LYP_fresh_transitionstate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000886 -0.000027 0.000207 Ang= -0.10 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) = -500.490586376 A.U. after 8 cycles NFock= 8 Conv=0.78D-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 0.000000459 -0.000005358 0.000001428 2 6 -0.000000372 0.000002812 -0.000018510 3 6 -0.000016335 0.000001687 0.000012973 4 6 0.000005413 -0.000004296 -0.000000634 5 1 -0.000000181 -0.000000566 -0.000001902 6 1 0.000001378 -0.000000503 -0.000001196 7 1 0.000000443 -0.000000550 -0.000002816 8 1 -0.000004217 0.000000993 -0.000000580 9 6 -0.000001620 0.000005567 -0.000007239 10 1 0.000001702 -0.000000066 0.000001546 11 6 0.000010006 0.000000837 0.000003098 12 1 -0.000000378 0.000000037 -0.000001832 13 1 0.000001067 0.000001620 -0.000005169 14 1 -0.000003611 0.000001575 0.000004338 15 6 0.000065508 -0.000064156 0.000006042 16 1 0.000007613 0.000004047 0.000004094 17 6 -0.000073389 0.000066391 0.000010157 18 1 -0.000019918 0.000002049 -0.000006672 19 6 -0.000007271 0.000065598 -0.000025969 20 1 0.000000604 -0.000005934 -0.000002270 21 1 -0.000005209 0.000006091 0.000000612 22 8 0.000094669 -0.000036286 0.000022050 23 8 -0.000056360 -0.000041587 0.000008451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094669 RMS 0.000024355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049900 RMS 0.000009319 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03909 0.00046 0.00172 0.00335 0.00532 Eigenvalues --- 0.01394 0.01430 0.01643 0.01693 0.02360 Eigenvalues --- 0.02397 0.02538 0.02716 0.03106 0.03141 Eigenvalues --- 0.03689 0.04067 0.04269 0.04572 0.04602 Eigenvalues --- 0.04720 0.05393 0.05705 0.06247 0.07083 Eigenvalues --- 0.07266 0.08317 0.08424 0.08513 0.08916 Eigenvalues --- 0.09930 0.10256 0.10553 0.11505 0.11741 Eigenvalues --- 0.11745 0.13019 0.15101 0.18123 0.18455 Eigenvalues --- 0.24422 0.24754 0.25906 0.26970 0.28066 Eigenvalues --- 0.31780 0.31845 0.32184 0.32479 0.32608 Eigenvalues --- 0.33238 0.33567 0.34060 0.34741 0.35247 Eigenvalues --- 0.35315 0.35513 0.35701 0.35724 0.36147 Eigenvalues --- 0.36934 0.40864 0.45389 Eigenvectors required to have negative eigenvalues: R7 R11 D69 D67 D76 1 -0.60014 -0.58765 -0.15366 0.14856 0.13059 D72 R18 D20 D43 D34 1 -0.12560 0.12037 0.11064 -0.10804 0.10591 RFO step: Lambda0=1.018390233D-12 Lambda=-3.76505165D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137623 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86229 0.00000 0.00000 -0.00004 -0.00004 2.86224 R2 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R3 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R4 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R5 2.61311 0.00000 0.00000 -0.00006 -0.00006 2.61305 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R7 4.34759 0.00000 0.00000 0.00085 0.00085 4.34844 R8 2.86218 0.00000 0.00000 0.00004 0.00004 2.86222 R9 2.61307 -0.00001 0.00000 -0.00001 -0.00001 2.61306 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 4.34915 -0.00001 0.00000 -0.00094 -0.00094 4.34820 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07553 0.00000 0.00000 -0.00002 -0.00002 2.07552 R14 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R15 2.66721 0.00000 0.00000 0.00001 0.00001 2.66723 R16 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R17 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R18 2.61437 -0.00005 0.00000 -0.00010 -0.00010 2.61427 R19 2.63184 0.00002 0.00000 0.00028 0.00028 2.63213 R20 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R21 2.63221 -0.00004 0.00000 -0.00004 -0.00004 2.63217 R22 2.06661 0.00000 0.00000 -0.00008 -0.00008 2.06653 R23 2.08720 0.00001 0.00000 0.00006 0.00006 2.08726 R24 2.68428 0.00003 0.00000 0.00005 0.00005 2.68432 R25 2.68466 -0.00005 0.00000 -0.00023 -0.00023 2.68443 A1 1.96920 0.00000 0.00000 -0.00002 -0.00002 1.96919 A2 1.88593 0.00000 0.00000 0.00009 0.00009 1.88602 A3 1.92274 0.00000 0.00000 -0.00006 -0.00006 1.92269 A4 1.90562 0.00000 0.00000 0.00001 0.00001 1.90563 A5 1.93664 0.00000 0.00000 0.00003 0.00003 1.93667 A6 1.83828 0.00000 0.00000 -0.00006 -0.00006 1.83822 A7 2.10593 0.00000 0.00000 0.00023 0.00023 2.10616 A8 2.02363 0.00000 0.00000 0.00002 0.00002 2.02365 A9 1.64399 0.00001 0.00000 -0.00020 -0.00020 1.64379 A10 2.07700 0.00000 0.00000 -0.00003 -0.00003 2.07697 A11 1.69888 0.00000 0.00000 -0.00045 -0.00045 1.69843 A12 1.73615 0.00000 0.00000 0.00014 0.00014 1.73629 A13 2.10619 0.00000 0.00000 -0.00021 -0.00021 2.10598 A14 2.02371 0.00000 0.00000 0.00002 0.00002 2.02373 A15 1.64382 0.00000 0.00000 0.00028 0.00028 1.64410 A16 2.07689 0.00000 0.00000 0.00004 0.00004 2.07693 A17 1.69827 0.00000 0.00000 0.00025 0.00025 1.69852 A18 1.73640 0.00000 0.00000 -0.00019 -0.00019 1.73622 A19 1.96914 0.00000 0.00000 0.00003 0.00003 1.96917 A20 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A21 1.93670 0.00000 0.00000 -0.00004 -0.00004 1.93666 A22 1.88600 0.00000 0.00000 -0.00009 -0.00009 1.88592 A23 1.92276 0.00000 0.00000 0.00003 0.00003 1.92279 A24 1.83821 0.00000 0.00000 0.00006 0.00006 1.83827 A25 2.09672 0.00000 0.00000 -0.00006 -0.00006 2.09666 A26 2.06886 0.00000 0.00000 0.00008 0.00008 2.06894 A27 2.09029 0.00000 0.00000 -0.00005 -0.00005 2.09024 A28 2.06899 -0.00001 0.00000 -0.00006 -0.00006 2.06893 A29 2.09665 0.00000 0.00000 0.00005 0.00005 2.09670 A30 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09024 A31 1.54585 -0.00001 0.00000 0.00029 0.00029 1.54614 A32 1.86817 0.00001 0.00000 0.00024 0.00024 1.86841 A33 1.78497 0.00000 0.00000 -0.00035 -0.00035 1.78462 A34 2.22090 0.00000 0.00000 -0.00002 -0.00002 2.22088 A35 2.03265 0.00000 0.00000 0.00003 0.00003 2.03268 A36 1.90169 -0.00001 0.00000 -0.00013 -0.00013 1.90157 A37 1.86855 0.00000 0.00000 -0.00020 -0.00020 1.86835 A38 1.54625 0.00000 0.00000 -0.00027 -0.00027 1.54597 A39 1.78516 -0.00002 0.00000 -0.00021 -0.00021 1.78495 A40 2.22078 0.00000 0.00000 0.00016 0.00016 2.22094 A41 1.90156 0.00002 0.00000 -0.00006 -0.00006 1.90150 A42 2.03238 -0.00001 0.00000 0.00028 0.00028 2.03266 A43 1.92992 0.00000 0.00000 0.00016 0.00016 1.93008 A44 1.91238 0.00000 0.00000 -0.00016 -0.00016 1.91223 A45 1.91207 0.00000 0.00000 0.00011 0.00011 1.91217 A46 1.91787 0.00001 0.00000 0.00008 0.00008 1.91795 A47 1.91794 0.00000 0.00000 0.00002 0.00002 1.91795 A48 1.87279 -0.00001 0.00000 -0.00022 -0.00022 1.87257 A49 1.84771 -0.00001 0.00000 -0.00055 -0.00056 1.84716 A50 1.84754 0.00000 0.00000 -0.00044 -0.00044 1.84711 D1 -0.55128 0.00000 0.00000 0.00146 0.00146 -0.54982 D2 3.00489 0.00000 0.00000 0.00090 0.00090 3.00580 D3 1.21309 0.00000 0.00000 0.00084 0.00084 1.21393 D4 1.55727 0.00000 0.00000 0.00152 0.00152 1.55879 D5 -1.16974 0.00000 0.00000 0.00096 0.00096 -1.16877 D6 -2.96154 0.00000 0.00000 0.00090 0.00090 -2.96064 D7 -2.72622 0.00000 0.00000 0.00147 0.00147 -2.72475 D8 0.82995 0.00000 0.00000 0.00092 0.00092 0.83087 D9 -0.96185 0.00000 0.00000 0.00085 0.00085 -0.96100 D10 0.00097 0.00000 0.00000 -0.00182 -0.00182 -0.00085 D11 2.09830 0.00000 0.00000 -0.00191 -0.00191 2.09639 D12 -2.16637 0.00000 0.00000 -0.00185 -0.00185 -2.16822 D13 -2.09631 0.00000 0.00000 -0.00193 -0.00193 -2.09824 D14 0.00102 0.00000 0.00000 -0.00202 -0.00202 -0.00100 D15 2.01953 0.00000 0.00000 -0.00196 -0.00196 2.01757 D16 2.16830 0.00000 0.00000 -0.00189 -0.00189 2.16642 D17 -2.01756 0.00000 0.00000 -0.00197 -0.00197 -2.01953 D18 0.00095 0.00000 0.00000 -0.00191 -0.00191 -0.00096 D19 -2.80992 0.00000 0.00000 -0.00043 -0.00043 -2.81035 D20 0.58117 0.00000 0.00000 -0.00032 -0.00032 0.58085 D21 -0.09533 0.00000 0.00000 0.00015 0.00015 -0.09518 D22 -2.98743 0.00000 0.00000 0.00026 0.00026 -2.98716 D23 1.73968 0.00000 0.00000 0.00004 0.00004 1.73972 D24 -1.15242 0.00000 0.00000 0.00015 0.00015 -1.15227 D25 -1.12793 0.00000 0.00000 0.00109 0.00109 -1.12684 D26 1.11887 0.00000 0.00000 0.00112 0.00112 1.11999 D27 -3.12609 -0.00001 0.00000 0.00133 0.00133 -3.12476 D28 0.99558 0.00000 0.00000 0.00121 0.00121 0.99679 D29 -3.04081 0.00000 0.00000 0.00124 0.00124 -3.03957 D30 -1.00259 -0.00001 0.00000 0.00145 0.00145 -1.00114 D31 3.10985 0.00000 0.00000 0.00109 0.00109 3.11095 D32 -0.92653 0.00000 0.00000 0.00112 0.00112 -0.92541 D33 1.11169 -0.00001 0.00000 0.00133 0.00133 1.11302 D34 0.54976 0.00000 0.00000 0.00135 0.00135 0.55111 D35 -1.55878 0.00000 0.00000 0.00137 0.00137 -1.55741 D36 2.72474 0.00000 0.00000 0.00134 0.00134 2.72608 D37 -3.00586 0.00000 0.00000 0.00099 0.00099 -3.00487 D38 1.16878 0.00000 0.00000 0.00102 0.00102 1.16980 D39 -0.83088 0.00000 0.00000 0.00098 0.00098 -0.82990 D40 -1.21383 0.00001 0.00000 0.00093 0.00093 -1.21291 D41 2.96081 0.00000 0.00000 0.00095 0.00095 2.96176 D42 0.96115 0.00000 0.00000 0.00092 0.00092 0.96207 D43 -0.58084 0.00000 0.00000 -0.00021 -0.00021 -0.58105 D44 2.81020 0.00000 0.00000 -0.00014 -0.00014 2.81006 D45 2.98713 0.00000 0.00000 0.00017 0.00017 2.98730 D46 0.09499 0.00000 0.00000 0.00023 0.00023 0.09523 D47 1.15222 -0.00001 0.00000 0.00023 0.00023 1.15245 D48 -1.73992 0.00000 0.00000 0.00029 0.00029 -1.73962 D49 -1.12047 0.00000 0.00000 0.00091 0.00091 -1.11956 D50 1.12623 0.00000 0.00000 0.00104 0.00104 1.12727 D51 3.12432 0.00000 0.00000 0.00084 0.00084 3.12516 D52 3.03908 0.00000 0.00000 0.00103 0.00103 3.04010 D53 -0.99741 0.00000 0.00000 0.00116 0.00116 -0.99625 D54 1.00069 0.00000 0.00000 0.00095 0.00095 1.00164 D55 0.92502 0.00000 0.00000 0.00096 0.00096 0.92599 D56 -3.11146 0.00000 0.00000 0.00110 0.00110 -3.11036 D57 -1.11337 0.00000 0.00000 0.00089 0.00089 -1.11247 D58 0.00010 0.00000 0.00000 -0.00027 -0.00027 -0.00017 D59 2.89318 0.00000 0.00000 -0.00033 -0.00033 2.89285 D60 -2.89294 0.00000 0.00000 -0.00016 -0.00016 -2.89310 D61 0.00014 0.00000 0.00000 -0.00022 -0.00022 -0.00008 D62 0.00104 -0.00001 0.00000 -0.00135 -0.00135 -0.00031 D63 -1.77216 -0.00001 0.00000 -0.00089 -0.00089 -1.77305 D64 1.91943 -0.00002 0.00000 -0.00171 -0.00171 1.91772 D65 1.77345 0.00000 0.00000 -0.00077 -0.00077 1.77268 D66 0.00025 0.00000 0.00000 -0.00032 -0.00032 -0.00006 D67 -2.59134 -0.00001 0.00000 -0.00114 -0.00114 -2.59248 D68 -1.91702 -0.00001 0.00000 -0.00100 -0.00100 -1.91803 D69 2.59297 -0.00001 0.00000 -0.00055 -0.00055 2.59242 D70 0.00137 -0.00002 0.00000 -0.00137 -0.00137 0.00000 D71 -2.15964 0.00000 0.00000 -0.00137 -0.00137 -2.16101 D72 2.47291 0.00000 0.00000 -0.00153 -0.00153 2.47138 D73 -0.18627 0.00001 0.00000 -0.00131 -0.00131 -0.18759 D74 2.15797 0.00002 0.00000 0.00311 0.00311 2.16107 D75 0.18414 0.00002 0.00000 0.00345 0.00345 0.18759 D76 -2.47410 0.00001 0.00000 0.00276 0.00276 -2.47135 D77 -2.37249 -0.00001 0.00000 -0.00419 -0.00419 -2.37668 D78 1.78689 -0.00001 0.00000 -0.00434 -0.00435 1.78254 D79 -0.29785 -0.00002 0.00000 -0.00428 -0.00428 -0.30213 D80 2.37350 -0.00001 0.00000 0.00321 0.00321 2.37671 D81 -1.78604 -0.00001 0.00000 0.00349 0.00349 -1.78255 D82 0.29866 0.00000 0.00000 0.00347 0.00347 0.30212 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007324 0.001800 NO RMS Displacement 0.001376 0.001200 NO Predicted change in Energy=-1.882474D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085659 -0.778525 -0.731614 2 6 0 1.139427 -1.366264 0.294702 3 6 0 1.138739 1.366523 0.294496 4 6 0 2.085764 0.779135 -0.731273 5 1 0 3.098749 -1.139694 -0.507117 6 1 0 1.852223 -1.171238 -1.730414 7 1 0 3.098682 1.140060 -0.505604 8 1 0 1.853335 1.172297 -1.730122 9 6 0 0.889104 -0.705565 1.483340 10 1 0 0.473680 -1.245250 2.330629 11 6 0 0.888643 0.705871 1.483217 12 1 0 0.472802 1.245428 2.330383 13 1 0 0.998071 2.445425 0.250436 14 1 0 0.999343 -2.445250 0.250777 15 6 0 -0.757364 0.691354 -0.820584 16 1 0 -0.478885 1.345683 -1.635286 17 6 0 -0.757261 -0.692057 -0.820224 18 1 0 -0.478750 -1.346820 -1.634565 19 6 0 -2.552001 -0.000158 0.336413 20 1 0 -2.785832 0.000148 1.404683 21 1 0 -3.479054 -0.000386 -0.264058 22 8 0 -1.771427 -1.144190 0.020709 23 8 0 -1.771555 1.143858 0.020080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514634 0.000000 3 C 2.559452 2.732787 0.000000 4 C 1.557660 2.559476 1.514623 0.000000 5 H 1.098723 2.129129 3.281059 2.181350 0.000000 6 H 1.098325 2.155738 3.324086 2.203810 1.746791 7 H 2.181345 3.280371 2.129043 1.098725 2.279754 8 H 2.203792 3.324736 2.155795 1.098316 2.896912 9 C 2.518549 1.382767 2.401918 2.922471 3.005481 10 H 3.491939 2.145428 3.377794 4.009013 3.867160 11 C 2.922628 2.401917 1.382774 2.518418 3.500301 12 H 4.009180 3.377769 2.145454 3.491821 4.542666 13 H 3.541345 3.814566 1.088926 2.218862 4.223720 14 H 2.218817 1.088928 3.814572 3.541383 2.585805 15 C 3.201756 3.012552 2.300970 2.845884 4.280258 16 H 3.450474 3.701141 2.518174 2.777704 4.499925 17 C 2.845615 2.301095 3.012502 3.202360 3.894513 18 H 2.777494 2.518124 3.701321 3.451428 3.756666 19 C 4.822285 3.936322 3.935878 4.822459 5.825896 20 H 5.376013 4.301952 4.301366 5.376018 6.291463 21 H 5.638275 4.848526 4.848137 5.638541 6.680165 22 O 3.946747 2.932143 3.853271 4.375223 4.898697 23 O 4.374781 3.853563 2.931671 3.946703 5.404851 6 7 8 9 10 6 H 0.000000 7 H 2.897571 0.000000 8 H 2.343535 1.746817 0.000000 9 C 3.387131 3.499209 3.844794 0.000000 10 H 4.289280 4.541427 4.923178 1.087077 0.000000 11 C 3.844404 3.004696 3.387289 1.411436 2.167297 12 H 4.922718 3.866416 4.289397 2.167294 2.490679 13 H 4.211127 2.586144 2.504983 3.385360 4.268872 14 H 2.505120 4.223007 4.211878 2.134917 2.458069 15 C 3.332713 3.894822 2.806121 3.157579 3.898211 16 H 3.431909 3.757319 2.340578 3.975530 4.832059 17 C 2.804900 4.280646 3.334508 2.831449 3.427697 18 H 2.339541 4.500794 3.434196 3.464616 4.079240 19 C 5.004037 5.825746 5.005218 3.695165 3.831697 20 H 5.719486 6.290954 5.720385 3.742909 3.610098 21 H 5.651868 6.680238 5.653221 4.757256 4.889396 22 O 4.024674 5.404883 4.644397 3.067590 3.222802 23 O 4.642808 4.898527 4.025400 3.555362 4.010930 11 12 13 14 15 11 C 0.000000 12 H 1.087077 0.000000 13 H 2.134894 2.458065 0.000000 14 H 3.385370 4.268854 4.890676 0.000000 15 C 2.831439 3.427667 2.702850 3.751282 0.000000 16 H 3.464759 4.079497 2.635674 4.484815 1.081405 17 C 3.157379 3.897849 3.751172 2.703033 1.383411 18 H 3.975408 4.831772 4.485014 2.635493 2.212316 19 C 3.694817 3.831036 4.311761 4.312523 2.244450 20 H 3.742456 3.609202 4.650762 4.651776 3.089379 21 H 4.756947 4.888798 5.127508 5.128202 2.862835 22 O 3.554944 4.010166 4.539629 3.069667 2.259495 23 O 3.067452 3.222570 3.068871 4.540132 1.392861 16 17 18 19 20 16 H 0.000000 17 C 2.212285 0.000000 18 H 2.692503 1.081404 0.000000 19 C 3.161755 2.244465 3.161744 0.000000 20 H 4.046465 3.089410 4.046477 1.093562 0.000000 21 H 3.562750 2.862846 3.562724 1.104532 1.807001 22 O 3.257676 1.392884 2.109977 1.420484 2.062501 23 O 2.109969 2.259533 3.257710 1.420541 2.062512 21 22 23 21 H 0.000000 22 O 2.074939 0.000000 23 O 2.074989 2.288048 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 -2.082611 0.778624 -0.707707 2 6 0 -1.103059 1.366425 0.286820 3 6 0 -1.102668 -1.366362 0.287049 4 6 0 -2.082870 -0.779037 -0.707102 5 1 0 -3.087727 1.139942 -0.450057 6 1 0 -1.882124 1.171146 -1.713712 7 1 0 -3.087853 -1.139811 -0.448166 8 1 0 -1.883475 -1.172388 -1.712992 9 6 0 -0.813831 0.705892 1.466688 10 1 0 -0.370696 1.245670 2.299759 11 6 0 -0.813524 -0.705544 1.466786 12 1 0 -0.370090 -1.245009 2.299901 13 1 0 -0.963641 -2.445287 0.238564 14 1 0 -0.964381 2.445388 0.238129 15 6 0 0.755789 -0.691588 -0.889930 16 1 0 0.450584 -1.346019 -1.694918 17 6 0 0.755845 0.691823 -0.889798 18 1 0 0.450759 1.346484 -1.694643 19 6 0 2.587598 -0.000086 0.207275 20 1 0 2.856452 -0.000243 1.267272 21 1 0 3.494391 -0.000061 -0.423374 22 8 0 1.797180 1.143981 -0.082766 23 8 0 1.797044 -1.144067 -0.083016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534730 0.9990615 0.9274303 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 649.1482379149 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 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\endo_molecule\endo_molecule_B3LYP_fresh_transitionstate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000568 0.000020 -0.000141 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) = -500.490586524 A.U. after 8 cycles NFock= 8 Conv=0.80D-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 0.000000124 -0.000002740 -0.000001394 2 6 -0.000000837 0.000000243 -0.000006325 3 6 -0.000000600 0.000000310 0.000008070 4 6 -0.000000792 -0.000002047 -0.000001295 5 1 -0.000000552 0.000000220 0.000000014 6 1 0.000000857 -0.000000058 -0.000001352 7 1 0.000000009 0.000000222 -0.000003172 8 1 -0.000003293 -0.000000115 -0.000000643 9 6 -0.000000265 0.000001894 -0.000001532 10 1 0.000001939 -0.000000205 0.000000144 11 6 0.000001689 0.000000993 -0.000000050 12 1 0.000001022 -0.000000383 -0.000000848 13 1 0.000001258 0.000000324 -0.000003230 14 1 0.000000344 0.000000081 0.000001856 15 6 0.000017272 -0.000004811 -0.000000126 16 1 0.000000413 0.000000592 0.000000132 17 6 -0.000016939 0.000007217 0.000004441 18 1 -0.000000439 0.000001707 0.000000218 19 6 0.000002686 0.000020625 0.000005044 20 1 0.000000975 -0.000001757 0.000003047 21 1 -0.000000177 0.000001876 0.000002686 22 8 0.000016487 -0.000013498 -0.000004336 23 8 -0.000021184 -0.000010689 -0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021184 RMS 0.000005875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012964 RMS 0.000002140 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03909 0.00061 0.00197 0.00285 0.00528 Eigenvalues --- 0.01394 0.01431 0.01643 0.01683 0.02380 Eigenvalues --- 0.02417 0.02537 0.02716 0.03107 0.03205 Eigenvalues --- 0.03691 0.04067 0.04269 0.04571 0.04603 Eigenvalues --- 0.04720 0.05393 0.05703 0.06243 0.07083 Eigenvalues --- 0.07266 0.08316 0.08424 0.08512 0.08915 Eigenvalues --- 0.09923 0.10256 0.10601 0.11507 0.11740 Eigenvalues --- 0.11745 0.13032 0.15120 0.18137 0.18455 Eigenvalues --- 0.24422 0.24754 0.25894 0.26966 0.28054 Eigenvalues --- 0.31783 0.31854 0.32184 0.32478 0.32607 Eigenvalues --- 0.33238 0.33567 0.34061 0.34742 0.35247 Eigenvalues --- 0.35315 0.35513 0.35701 0.35725 0.36147 Eigenvalues --- 0.36935 0.40863 0.45391 Eigenvectors required to have negative eigenvalues: R7 R11 D69 D67 D76 1 0.59997 0.58760 0.15455 -0.14796 -0.13090 D72 R18 D20 D43 D34 1 0.12463 -0.12027 -0.11074 0.10810 -0.10586 RFO step: Lambda0=8.492061221D-12 Lambda=-2.59894750D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040655 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R2 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R3 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R4 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R5 2.61305 0.00000 0.00000 0.00002 0.00002 2.61307 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R7 4.34844 0.00000 0.00000 -0.00015 -0.00015 4.34829 R8 2.86222 0.00000 0.00000 0.00002 0.00002 2.86224 R9 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 4.34820 0.00000 0.00000 0.00010 0.00010 4.34830 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R18 2.61427 0.00000 0.00000 -0.00001 -0.00001 2.61426 R19 2.63213 0.00001 0.00000 0.00002 0.00002 2.63214 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63217 -0.00001 0.00000 -0.00005 -0.00005 2.63212 R22 2.06653 0.00000 0.00000 0.00002 0.00002 2.06655 R23 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R24 2.68432 0.00001 0.00000 0.00009 0.00009 2.68442 R25 2.68443 -0.00001 0.00000 -0.00006 -0.00006 2.68437 A1 1.96919 0.00000 0.00000 -0.00002 -0.00002 1.96917 A2 1.88602 0.00000 0.00000 -0.00005 -0.00005 1.88598 A3 1.92269 0.00000 0.00000 0.00005 0.00005 1.92274 A4 1.90563 0.00000 0.00000 0.00000 0.00000 1.90563 A5 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A6 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 A7 2.10616 0.00000 0.00000 -0.00009 -0.00009 2.10607 A8 2.02365 0.00000 0.00000 0.00004 0.00004 2.02369 A9 1.64379 0.00000 0.00000 0.00014 0.00014 1.64393 A10 2.07697 0.00000 0.00000 -0.00003 -0.00003 2.07694 A11 1.69843 0.00000 0.00000 0.00008 0.00008 1.69851 A12 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A13 2.10598 0.00000 0.00000 0.00009 0.00009 2.10607 A14 2.02373 0.00000 0.00000 -0.00007 -0.00007 2.02366 A15 1.64410 0.00000 0.00000 -0.00016 -0.00016 1.64394 A16 2.07693 0.00000 0.00000 0.00004 0.00004 2.07696 A17 1.69852 0.00000 0.00000 -0.00005 -0.00005 1.69847 A18 1.73622 0.00000 0.00000 0.00008 0.00008 1.73629 A19 1.96917 0.00000 0.00000 0.00002 0.00002 1.96918 A20 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A21 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A22 1.88592 0.00000 0.00000 0.00005 0.00005 1.88596 A23 1.92279 0.00000 0.00000 -0.00005 -0.00005 1.92274 A24 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A25 2.09666 0.00000 0.00000 0.00001 0.00001 2.09668 A26 2.06894 0.00000 0.00000 0.00001 0.00001 2.06894 A27 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A28 2.06893 0.00000 0.00000 -0.00001 -0.00001 2.06892 A29 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09668 A30 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A31 1.54614 0.00000 0.00000 -0.00013 -0.00013 1.54601 A32 1.86841 0.00000 0.00000 -0.00001 -0.00001 1.86840 A33 1.78462 0.00000 0.00000 0.00024 0.00024 1.78486 A34 2.22088 0.00000 0.00000 0.00002 0.00002 2.22090 A35 2.03268 0.00000 0.00000 -0.00002 -0.00002 2.03266 A36 1.90157 0.00000 0.00000 -0.00003 -0.00003 1.90153 A37 1.86835 0.00000 0.00000 0.00002 0.00002 1.86837 A38 1.54597 0.00000 0.00000 0.00013 0.00013 1.54610 A39 1.78495 0.00000 0.00000 -0.00014 -0.00014 1.78480 A40 2.22094 0.00000 0.00000 -0.00008 -0.00008 2.22086 A41 1.90150 0.00000 0.00000 0.00007 0.00007 1.90157 A42 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A43 1.93008 0.00000 0.00000 -0.00003 -0.00003 1.93005 A44 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91219 A45 1.91217 0.00000 0.00000 0.00005 0.00005 1.91222 A46 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 A47 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 A48 1.87257 0.00000 0.00000 0.00004 0.00004 1.87260 A49 1.84716 0.00000 0.00000 0.00004 0.00004 1.84720 A50 1.84711 0.00000 0.00000 0.00011 0.00011 1.84722 D1 -0.54982 0.00000 0.00000 -0.00068 -0.00068 -0.55050 D2 3.00580 0.00000 0.00000 -0.00048 -0.00048 3.00532 D3 1.21393 0.00000 0.00000 -0.00052 -0.00052 1.21341 D4 1.55879 0.00000 0.00000 -0.00073 -0.00073 1.55806 D5 -1.16877 0.00000 0.00000 -0.00052 -0.00052 -1.16930 D6 -2.96064 0.00000 0.00000 -0.00056 -0.00056 -2.96121 D7 -2.72475 0.00000 0.00000 -0.00069 -0.00069 -2.72544 D8 0.83087 0.00000 0.00000 -0.00049 -0.00049 0.83038 D9 -0.96100 0.00000 0.00000 -0.00053 -0.00053 -0.96153 D10 -0.00085 0.00000 0.00000 0.00090 0.00090 0.00005 D11 2.09639 0.00000 0.00000 0.00097 0.00097 2.09736 D12 -2.16822 0.00000 0.00000 0.00095 0.00095 -2.16727 D13 -2.09824 0.00000 0.00000 0.00097 0.00097 -2.09727 D14 -0.00100 0.00000 0.00000 0.00104 0.00104 0.00004 D15 2.01757 0.00000 0.00000 0.00102 0.00102 2.01859 D16 2.16642 0.00000 0.00000 0.00094 0.00094 2.16736 D17 -2.01953 0.00000 0.00000 0.00101 0.00101 -2.01851 D18 -0.00096 0.00000 0.00000 0.00099 0.00099 0.00004 D19 -2.81035 0.00000 0.00000 0.00018 0.00018 -2.81017 D20 0.58085 0.00000 0.00000 0.00010 0.00010 0.58095 D21 -0.09518 0.00000 0.00000 -0.00001 -0.00001 -0.09519 D22 -2.98716 0.00000 0.00000 -0.00009 -0.00009 -2.98726 D23 1.73972 0.00000 0.00000 -0.00001 -0.00001 1.73971 D24 -1.15227 0.00000 0.00000 -0.00009 -0.00009 -1.15236 D25 -1.12684 0.00000 0.00000 -0.00034 -0.00034 -1.12717 D26 1.11999 0.00000 0.00000 -0.00037 -0.00037 1.11963 D27 -3.12476 0.00000 0.00000 -0.00037 -0.00037 -3.12513 D28 0.99679 0.00000 0.00000 -0.00039 -0.00039 0.99640 D29 -3.03957 0.00000 0.00000 -0.00042 -0.00042 -3.03999 D30 -1.00114 0.00000 0.00000 -0.00042 -0.00042 -1.00156 D31 3.11095 0.00000 0.00000 -0.00041 -0.00041 3.11054 D32 -0.92541 0.00000 0.00000 -0.00044 -0.00044 -0.92585 D33 1.11302 0.00000 0.00000 -0.00044 -0.00044 1.11258 D34 0.55111 0.00000 0.00000 -0.00066 -0.00066 0.55045 D35 -1.55741 0.00000 0.00000 -0.00071 -0.00071 -1.55812 D36 2.72608 0.00000 0.00000 -0.00068 -0.00068 2.72540 D37 -3.00487 0.00000 0.00000 -0.00052 -0.00052 -3.00539 D38 1.16980 0.00000 0.00000 -0.00056 -0.00056 1.16924 D39 -0.82990 0.00000 0.00000 -0.00053 -0.00053 -0.83043 D40 -1.21291 0.00000 0.00000 -0.00053 -0.00053 -1.21343 D41 2.96176 0.00000 0.00000 -0.00057 -0.00057 2.96119 D42 0.96207 0.00000 0.00000 -0.00054 -0.00054 0.96152 D43 -0.58105 0.00000 0.00000 0.00008 0.00008 -0.58097 D44 2.81006 0.00000 0.00000 0.00013 0.00013 2.81019 D45 2.98730 0.00000 0.00000 -0.00004 -0.00004 2.98726 D46 0.09523 0.00000 0.00000 0.00000 0.00000 0.09523 D47 1.15245 0.00000 0.00000 -0.00012 -0.00012 1.15233 D48 -1.73962 0.00000 0.00000 -0.00007 -0.00007 -1.73970 D49 -1.11956 0.00000 0.00000 -0.00030 -0.00030 -1.11986 D50 1.12727 0.00000 0.00000 -0.00033 -0.00033 1.12695 D51 3.12516 0.00000 0.00000 -0.00027 -0.00027 3.12489 D52 3.04010 0.00000 0.00000 -0.00035 -0.00035 3.03975 D53 -0.99625 0.00000 0.00000 -0.00038 -0.00038 -0.99662 D54 1.00164 0.00000 0.00000 -0.00032 -0.00032 1.00132 D55 0.92599 0.00000 0.00000 -0.00040 -0.00040 0.92559 D56 -3.11036 0.00000 0.00000 -0.00042 -0.00042 -3.11078 D57 -1.11247 0.00000 0.00000 -0.00036 -0.00036 -1.11284 D58 -0.00017 0.00000 0.00000 0.00020 0.00020 0.00003 D59 2.89285 0.00000 0.00000 0.00015 0.00015 2.89301 D60 -2.89310 0.00000 0.00000 0.00012 0.00012 -2.89298 D61 -0.00008 0.00000 0.00000 0.00007 0.00007 0.00000 D62 -0.00031 0.00000 0.00000 0.00043 0.00043 0.00012 D63 -1.77305 0.00000 0.00000 0.00027 0.00027 -1.77278 D64 1.91772 0.00000 0.00000 0.00031 0.00031 1.91803 D65 1.77268 0.00000 0.00000 0.00026 0.00026 1.77293 D66 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00004 D67 -2.59248 0.00000 0.00000 0.00014 0.00014 -2.59234 D68 -1.91803 0.00000 0.00000 0.00018 0.00018 -1.91784 D69 2.59242 0.00000 0.00000 0.00003 0.00003 2.59244 D70 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 D71 -2.16101 0.00000 0.00000 0.00026 0.00026 -2.16075 D72 2.47138 0.00000 0.00000 0.00029 0.00029 2.47167 D73 -0.18759 0.00000 0.00000 0.00034 0.00034 -0.18725 D74 2.16107 0.00000 0.00000 -0.00047 -0.00047 2.16061 D75 0.18759 0.00000 0.00000 -0.00045 -0.00045 0.18714 D76 -2.47135 0.00000 0.00000 -0.00039 -0.00039 -2.47174 D77 -2.37668 0.00000 0.00000 0.00060 0.00060 -2.37608 D78 1.78254 0.00000 0.00000 0.00066 0.00066 1.78321 D79 -0.30213 0.00000 0.00000 0.00066 0.00066 -0.30147 D80 2.37671 0.00000 0.00000 -0.00061 -0.00061 2.37610 D81 -1.78255 0.00000 0.00000 -0.00062 -0.00062 -1.78317 D82 0.30212 0.00000 0.00000 -0.00062 -0.00062 0.30151 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001837 0.001800 NO RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-1.299054D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085797 -0.778660 -0.731336 2 6 0 1.139144 -1.366233 0.294678 3 6 0 1.138893 1.366551 0.294502 4 6 0 2.085623 0.779000 -0.731459 5 1 0 3.098823 -1.139578 -0.506145 6 1 0 1.852986 -1.171698 -1.730149 7 1 0 3.098579 1.140175 -0.506364 8 1 0 1.852687 1.171835 -1.730324 9 6 0 0.888805 -0.705495 1.483300 10 1 0 0.473189 -1.245103 2.330546 11 6 0 0.888694 0.705937 1.483219 12 1 0 0.472991 1.245582 2.330397 13 1 0 0.998463 2.445485 0.250422 14 1 0 0.998875 -2.445194 0.250761 15 6 0 -0.757376 0.691594 -0.820530 16 1 0 -0.478916 1.346189 -1.635024 17 6 0 -0.757186 -0.691813 -0.820561 18 1 0 -0.478509 -1.346263 -1.635096 19 6 0 -2.551892 -0.000390 0.336520 20 1 0 -2.785202 -0.000494 1.404913 21 1 0 -3.479250 -0.000465 -0.263469 22 8 0 -1.771419 -1.144336 0.020035 23 8 0 -1.771704 1.143757 0.020167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514628 0.000000 3 C 2.559473 2.732784 0.000000 4 C 1.557660 2.559454 1.514632 0.000000 5 H 1.098724 2.129091 3.280708 2.181349 0.000000 6 H 1.098320 2.155768 3.324432 2.203798 1.746805 7 H 2.181345 3.280722 2.129085 1.098724 2.279754 8 H 2.203803 3.324389 2.155768 1.098321 2.897258 9 C 2.518484 1.382776 2.401908 2.922544 3.005079 10 H 3.491876 2.145443 3.377777 4.009092 3.866769 11 C 2.922557 2.401925 1.382773 2.518488 3.499738 12 H 4.009103 3.377794 2.145444 3.491883 4.542021 13 H 3.541363 3.814570 1.088927 2.218824 4.223338 14 H 2.218840 1.088927 3.814567 3.541357 2.585986 15 C 3.202067 3.012496 2.301021 2.845737 4.280456 16 H 3.450998 3.701229 2.518092 2.777588 4.500403 17 C 2.845708 2.301014 3.012530 3.201998 3.894632 18 H 2.777521 2.518179 3.701175 3.450809 3.756934 19 C 4.822259 3.935865 3.936012 4.822301 5.825669 20 H 5.375475 4.300972 4.301203 5.375559 6.290581 21 H 5.638638 4.848342 4.848434 5.638652 6.680383 22 O 3.946695 2.931902 3.853545 4.375014 4.898586 23 O 4.375015 3.853368 2.931973 3.946766 5.404873 6 7 8 9 10 6 H 0.000000 7 H 2.897225 0.000000 8 H 2.343533 1.746805 0.000000 9 C 3.387218 3.499767 3.844583 0.000000 10 H 4.289344 4.542057 4.922933 1.087078 0.000000 11 C 3.844621 3.005095 3.387212 1.411432 2.167294 12 H 4.922973 3.866786 4.289342 2.167296 2.490685 13 H 4.211518 2.585933 2.505042 3.385364 4.268872 14 H 2.505055 4.223372 4.211484 2.134906 2.458062 15 C 3.333654 3.894652 2.805491 3.157437 3.897995 16 H 3.433157 3.756965 2.340054 3.975426 4.831877 17 C 2.805465 4.280400 3.333510 2.831474 3.427743 18 H 2.339952 4.500219 3.432836 3.464755 4.079494 19 C 5.004601 5.825734 5.004625 3.694682 3.831001 20 H 5.719538 6.290706 5.719622 3.741857 3.608734 21 H 5.652935 6.680411 5.652920 4.756908 4.888743 22 O 4.024948 5.404903 4.643549 3.067657 3.222868 23 O 4.643631 4.898663 4.025073 3.555108 4.010492 11 12 13 14 15 11 C 0.000000 12 H 1.087077 0.000000 13 H 2.134916 2.458086 0.000000 14 H 3.385369 4.268872 4.890679 0.000000 15 C 2.831433 3.427689 2.702968 3.751203 0.000000 16 H 3.464638 4.079315 2.635527 4.484934 1.081403 17 C 3.157535 3.898123 3.751258 2.702929 1.383407 18 H 3.975508 4.831992 4.484861 2.635672 2.212272 19 C 3.694787 3.831176 4.312162 4.311887 2.244526 20 H 3.742017 3.609023 4.650998 4.650577 3.089282 21 H 4.756980 4.888863 5.128028 5.127839 2.863191 22 O 3.555365 4.010843 4.540060 3.069201 2.259530 23 O 3.067560 3.222760 3.069419 4.539807 1.392869 16 17 18 19 20 16 H 0.000000 17 C 2.212291 0.000000 18 H 2.692452 1.081404 0.000000 19 C 3.161881 2.244521 3.161892 0.000000 20 H 4.046446 3.089256 4.046428 1.093570 0.000000 21 H 3.563235 2.863206 3.563282 1.104527 1.806987 22 O 3.257683 1.392856 2.109941 1.420533 2.062527 23 O 2.109961 2.259510 3.257676 1.420509 2.062525 21 22 23 21 H 0.000000 22 O 2.074970 0.000000 23 O 2.074948 2.288094 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 -2.082710 0.779021 -0.707219 2 6 0 -1.102747 1.366358 0.287169 3 6 0 -1.102912 -1.366426 0.286740 4 6 0 -2.082775 -0.778639 -0.707487 5 1 0 -3.087730 1.140068 -0.448810 6 1 0 -1.882805 1.172119 -1.713111 7 1 0 -3.087836 -1.139686 -0.449241 8 1 0 -1.882864 -1.171414 -1.713505 9 6 0 -0.813562 0.705471 1.466859 10 1 0 -0.370234 1.244938 2.300030 11 6 0 -0.813666 -0.705961 1.466648 12 1 0 -0.370415 -1.245747 2.299652 13 1 0 -0.964169 -2.445376 0.237970 14 1 0 -0.963835 2.445303 0.238760 15 6 0 0.755772 -0.691643 -0.889975 16 1 0 0.450586 -1.346119 -1.694931 17 6 0 0.755789 0.691764 -0.889875 18 1 0 0.450581 1.346333 -1.694749 19 6 0 2.587465 -0.000032 0.207511 20 1 0 2.855775 -0.000063 1.267655 21 1 0 3.494594 -0.000037 -0.422644 22 8 0 1.797180 1.144059 -0.083040 23 8 0 1.797124 -1.144035 -0.083122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534270 0.9990749 0.9274477 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 649.1483275765 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 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\endo_molecule\endo_molecule_B3LYP_fresh_transitionstate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 -0.000004 0.000021 Ang= -0.01 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) = -500.490586538 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000468 0.000000699 -0.000000749 2 6 -0.000002517 0.000000863 -0.000000635 3 6 0.000000513 -0.000000765 -0.000002375 4 6 0.000000178 0.000000641 -0.000000709 5 1 -0.000000211 0.000000249 -0.000001383 6 1 -0.000000745 -0.000000364 -0.000000875 7 1 -0.000000208 0.000000141 -0.000002114 8 1 -0.000001076 -0.000000057 -0.000000840 9 6 0.000002311 -0.000001242 0.000000405 10 1 0.000001185 -0.000000020 -0.000000185 11 6 0.000000462 -0.000001459 -0.000001225 12 1 0.000001360 0.000000125 0.000000260 13 1 -0.000001304 -0.000000046 0.000000557 14 1 0.000000201 0.000000057 -0.000001165 15 6 -0.000003024 -0.000002396 0.000006039 16 1 -0.000002707 -0.000000246 -0.000000332 17 6 0.000002904 0.000002926 0.000000417 18 1 -0.000000898 -0.000001190 0.000000973 19 6 0.000000480 -0.000007331 -0.000000607 20 1 0.000001639 0.000001418 0.000001040 21 1 -0.000001359 -0.000001545 0.000002713 22 8 -0.000004220 0.000005102 0.000002507 23 8 0.000006566 0.000004439 -0.000001716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007331 RMS 0.000002121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005202 RMS 0.000000858 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03904 0.00057 0.00209 0.00296 0.00525 Eigenvalues --- 0.01395 0.01430 0.01641 0.01678 0.02378 Eigenvalues --- 0.02415 0.02534 0.02715 0.03106 0.03199 Eigenvalues --- 0.03691 0.04067 0.04269 0.04573 0.04603 Eigenvalues --- 0.04719 0.05393 0.05707 0.06243 0.07083 Eigenvalues --- 0.07266 0.08317 0.08425 0.08512 0.08915 Eigenvalues --- 0.09913 0.10256 0.10608 0.11508 0.11740 Eigenvalues --- 0.11745 0.13034 0.15123 0.18163 0.18455 Eigenvalues --- 0.24421 0.24754 0.25900 0.26965 0.28053 Eigenvalues --- 0.31788 0.31873 0.32184 0.32473 0.32606 Eigenvalues --- 0.33238 0.33567 0.34063 0.34742 0.35247 Eigenvalues --- 0.35315 0.35513 0.35702 0.35726 0.36148 Eigenvalues --- 0.36938 0.40872 0.45395 Eigenvectors required to have negative eigenvalues: R7 R11 D69 D67 D76 1 0.60021 0.58771 0.15335 -0.14887 -0.13060 D72 R18 D20 D43 D1 1 0.12603 -0.12022 -0.11076 0.10800 0.10486 RFO step: Lambda0=4.594696498D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R2 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R3 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R4 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R5 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 4.34829 0.00000 0.00000 -0.00002 -0.00002 4.34827 R8 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R9 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 4.34830 0.00000 0.00000 0.00007 0.00007 4.34837 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R18 2.61426 0.00000 0.00000 -0.00001 -0.00001 2.61425 R19 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63212 0.00000 0.00000 0.00001 0.00001 2.63213 R22 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R23 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R24 2.68442 -0.00001 0.00000 -0.00003 -0.00003 2.68439 R25 2.68437 0.00000 0.00000 0.00003 0.00003 2.68441 A1 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A2 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A3 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A4 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A5 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A6 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A7 2.10607 0.00000 0.00000 0.00000 0.00000 2.10606 A8 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A9 1.64393 0.00000 0.00000 0.00002 0.00002 1.64395 A10 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A11 1.69851 0.00000 0.00000 -0.00001 -0.00001 1.69851 A12 1.73626 0.00000 0.00000 -0.00001 -0.00001 1.73625 A13 2.10607 0.00000 0.00000 0.00000 0.00000 2.10608 A14 2.02366 0.00000 0.00000 0.00002 0.00002 2.02369 A15 1.64394 0.00000 0.00000 -0.00002 -0.00002 1.64392 A16 2.07696 0.00000 0.00000 -0.00002 -0.00002 2.07695 A17 1.69847 0.00000 0.00000 0.00001 0.00001 1.69848 A18 1.73629 0.00000 0.00000 -0.00002 -0.00002 1.73628 A19 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A20 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A21 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A22 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A23 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A24 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A25 2.09668 0.00000 0.00000 0.00001 0.00001 2.09668 A26 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A27 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A28 2.06892 0.00000 0.00000 0.00001 0.00001 2.06894 A29 2.09668 0.00000 0.00000 -0.00001 -0.00001 2.09668 A30 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A31 1.54601 0.00000 0.00000 0.00001 0.00001 1.54602 A32 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86837 A33 1.78486 0.00000 0.00000 -0.00002 -0.00002 1.78484 A34 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A35 2.03266 0.00000 0.00000 -0.00001 -0.00001 2.03265 A36 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A37 1.86837 0.00000 0.00000 0.00002 0.00002 1.86839 A38 1.54610 0.00000 0.00000 -0.00002 -0.00002 1.54609 A39 1.78480 0.00000 0.00000 0.00003 0.00003 1.78483 A40 2.22086 0.00000 0.00000 0.00002 0.00002 2.22088 A41 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90155 A42 2.03264 0.00000 0.00000 -0.00001 -0.00001 2.03263 A43 1.93005 0.00000 0.00000 -0.00001 -0.00001 1.93005 A44 1.91219 0.00000 0.00000 0.00002 0.00002 1.91221 A45 1.91222 0.00000 0.00000 -0.00003 -0.00003 1.91219 A46 1.91794 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A48 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A49 1.84720 0.00000 0.00000 0.00002 0.00002 1.84722 A50 1.84722 0.00000 0.00000 -0.00001 -0.00001 1.84721 D1 -0.55050 0.00000 0.00000 -0.00001 -0.00001 -0.55051 D2 3.00532 0.00000 0.00000 0.00000 0.00000 3.00532 D3 1.21341 0.00000 0.00000 0.00000 0.00000 1.21341 D4 1.55806 0.00000 0.00000 -0.00001 -0.00001 1.55805 D5 -1.16930 0.00000 0.00000 -0.00001 -0.00001 -1.16930 D6 -2.96121 0.00000 0.00000 -0.00001 -0.00001 -2.96121 D7 -2.72544 0.00000 0.00000 -0.00002 -0.00002 -2.72546 D8 0.83038 0.00000 0.00000 -0.00001 -0.00001 0.83037 D9 -0.96153 0.00000 0.00000 -0.00001 -0.00001 -0.96154 D10 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D11 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 D12 -2.16727 0.00000 0.00000 0.00000 0.00000 -2.16727 D13 -2.09727 0.00000 0.00000 0.00000 0.00000 -2.09727 D14 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D15 2.01859 0.00000 0.00000 0.00001 0.00001 2.01860 D16 2.16736 0.00000 0.00000 0.00000 0.00000 2.16736 D17 -2.01851 0.00000 0.00000 0.00001 0.00001 -2.01850 D18 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D19 -2.81017 0.00000 0.00000 -0.00001 -0.00001 -2.81017 D20 0.58095 0.00000 0.00000 0.00002 0.00002 0.58097 D21 -0.09519 0.00000 0.00000 -0.00002 -0.00002 -0.09521 D22 -2.98726 0.00000 0.00000 0.00001 0.00001 -2.98725 D23 1.73971 0.00000 0.00000 -0.00003 -0.00003 1.73969 D24 -1.15236 0.00000 0.00000 0.00000 0.00000 -1.15235 D25 -1.12717 0.00000 0.00000 0.00010 0.00010 -1.12708 D26 1.11963 0.00000 0.00000 0.00011 0.00011 1.11974 D27 -3.12513 0.00000 0.00000 0.00010 0.00010 -3.12503 D28 0.99640 0.00000 0.00000 0.00010 0.00010 0.99649 D29 -3.03999 0.00000 0.00000 0.00011 0.00011 -3.03988 D30 -1.00156 0.00000 0.00000 0.00010 0.00010 -1.00146 D31 3.11054 0.00000 0.00000 0.00010 0.00010 3.11064 D32 -0.92585 0.00000 0.00000 0.00012 0.00012 -0.92573 D33 1.11258 0.00000 0.00000 0.00011 0.00011 1.11269 D34 0.55045 0.00000 0.00000 -0.00001 -0.00001 0.55044 D35 -1.55812 0.00000 0.00000 -0.00001 -0.00001 -1.55812 D36 2.72540 0.00000 0.00000 -0.00001 -0.00001 2.72539 D37 -3.00539 0.00000 0.00000 0.00002 0.00002 -3.00537 D38 1.16924 0.00000 0.00000 0.00002 0.00002 1.16925 D39 -0.83043 0.00000 0.00000 0.00001 0.00001 -0.83042 D40 -1.21343 0.00000 0.00000 0.00000 0.00000 -1.21344 D41 2.96119 0.00000 0.00000 -0.00001 -0.00001 2.96118 D42 0.96152 0.00000 0.00000 -0.00001 -0.00001 0.96151 D43 -0.58097 0.00000 0.00000 0.00002 0.00002 -0.58095 D44 2.81019 0.00000 0.00000 0.00000 0.00000 2.81019 D45 2.98726 0.00000 0.00000 -0.00001 -0.00001 2.98724 D46 0.09523 0.00000 0.00000 -0.00003 -0.00003 0.09519 D47 1.15233 0.00000 0.00000 0.00000 0.00000 1.15234 D48 -1.73970 0.00000 0.00000 -0.00002 -0.00002 -1.73971 D49 -1.11986 0.00000 0.00000 0.00010 0.00010 -1.11976 D50 1.12695 0.00000 0.00000 0.00010 0.00010 1.12704 D51 3.12489 0.00000 0.00000 0.00011 0.00011 3.12500 D52 3.03975 0.00000 0.00000 0.00010 0.00010 3.03985 D53 -0.99662 0.00000 0.00000 0.00010 0.00010 -0.99653 D54 1.00132 0.00000 0.00000 0.00011 0.00011 1.00143 D55 0.92559 0.00000 0.00000 0.00012 0.00012 0.92571 D56 -3.11078 0.00000 0.00000 0.00011 0.00011 -3.11067 D57 -1.11284 0.00000 0.00000 0.00013 0.00013 -1.11271 D58 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D59 2.89301 0.00000 0.00000 -0.00001 -0.00001 2.89299 D60 -2.89298 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D61 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D62 0.00012 0.00000 0.00000 -0.00010 -0.00010 0.00002 D63 -1.77278 0.00000 0.00000 -0.00010 -0.00010 -1.77287 D64 1.91803 0.00000 0.00000 -0.00006 -0.00006 1.91797 D65 1.77293 0.00000 0.00000 -0.00010 -0.00010 1.77283 D66 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00007 D67 -2.59234 0.00000 0.00000 -0.00007 -0.00007 -2.59241 D68 -1.91784 0.00000 0.00000 -0.00007 -0.00007 -1.91792 D69 2.59244 0.00000 0.00000 -0.00007 -0.00007 2.59237 D70 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D71 -2.16075 0.00000 0.00000 0.00009 0.00009 -2.16066 D72 2.47167 0.00000 0.00000 0.00009 0.00009 2.47176 D73 -0.18725 0.00000 0.00000 0.00007 0.00007 -0.18718 D74 2.16061 0.00000 0.00000 0.00003 0.00003 2.16064 D75 0.18714 0.00000 0.00000 0.00000 0.00000 0.18715 D76 -2.47174 0.00000 0.00000 0.00002 0.00002 -2.47172 D77 -2.37608 0.00000 0.00000 0.00006 0.00006 -2.37602 D78 1.78321 0.00000 0.00000 0.00006 0.00006 1.78326 D79 -0.30147 0.00000 0.00000 0.00004 0.00004 -0.30142 D80 2.37610 0.00000 0.00000 -0.00006 -0.00006 2.37604 D81 -1.78317 0.00000 0.00000 -0.00008 -0.00008 -1.78325 D82 0.30151 0.00000 0.00000 -0.00007 -0.00007 0.30144 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000341 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-9.307595D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5577 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3828 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,17) 2.301 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3828 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R11 R(3,15) 2.301 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0987 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0871 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4114 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,23) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0936 -DE/DX = 0.0 ! ! R23 R(19,21) 1.1045 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4205 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.8249 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.0585 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.165 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.1843 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9626 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.3238 -DE/DX = 0.0 ! ! A7 A(1,2,9) 120.6688 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.9491 -DE/DX = 0.0 ! ! A9 A(1,2,17) 94.1901 -DE/DX = 0.0 ! ! A10 A(9,2,14) 118.9999 -DE/DX = 0.0 ! ! A11 A(9,2,17) 97.3175 -DE/DX = 0.0 ! ! A12 A(14,2,17) 99.4803 -DE/DX = 0.0 ! ! A13 A(4,3,11) 120.6691 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.9474 -DE/DX = 0.0 ! ! A15 A(4,3,15) 94.191 -DE/DX = 0.0 ! ! A16 A(11,3,13) 119.0011 -DE/DX = 0.0 ! ! A17 A(11,3,15) 97.3152 -DE/DX = 0.0 ! ! A18 A(13,3,15) 99.4823 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8259 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.184 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9629 -DE/DX = 0.0 ! ! A22 A(3,4,7) 108.0577 -DE/DX = 0.0 ! ! A23 A(3,4,8) 110.1646 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.3238 -DE/DX = 0.0 ! ! A25 A(2,9,10) 120.1307 -DE/DX = 0.0 ! ! A26 A(2,9,11) 118.5418 -DE/DX = 0.0 ! ! A27 A(10,9,11) 119.762 -DE/DX = 0.0 ! ! A28 A(3,11,9) 118.5406 -DE/DX = 0.0 ! ! A29 A(3,11,12) 120.1311 -DE/DX = 0.0 ! ! A30 A(9,11,12) 119.7623 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.5798 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.0512 -DE/DX = 0.0 ! ! A33 A(3,15,23) 102.2648 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2481 -DE/DX = 0.0 ! ! A35 A(16,15,23) 116.4627 -DE/DX = 0.0 ! ! A36 A(17,15,23) 108.9498 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.0496 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.5852 -DE/DX = 0.0 ! ! A39 A(2,17,22) 102.2617 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.246 -DE/DX = 0.0 ! ! A41 A(15,17,22) 108.952 -DE/DX = 0.0 ! ! A42 A(18,17,22) 116.4618 -DE/DX = 0.0 ! ! A43 A(20,19,21) 110.5838 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.5606 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.5622 -DE/DX = 0.0 ! ! A46 A(21,19,22) 109.89 -DE/DX = 0.0 ! ! A47 A(21,19,23) 109.8899 -DE/DX = 0.0 ! ! A48 A(22,19,23) 107.2922 -DE/DX = 0.0 ! ! A49 A(17,22,19) 105.8368 -DE/DX = 0.0 ! ! A50 A(15,23,19) 105.8378 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -31.5416 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 172.1923 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 69.5234 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 89.2704 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -66.9957 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -169.6646 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -156.1565 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 47.5774 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -55.0915 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0027 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.1699 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -124.1756 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.165 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0022 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 115.6566 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 124.1805 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -115.6523 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -161.0108 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 33.286 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) -5.4541 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -171.1573 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 99.6781 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -66.0252 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -64.5823 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 64.1498 -DE/DX = 0.0 ! ! D27 D(1,2,17,22) -179.0567 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 57.0893 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) -174.1787 -DE/DX = 0.0 ! ! D30 D(9,2,17,22) -57.3852 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 178.2206 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) -53.0474 -DE/DX = 0.0 ! ! D33 D(14,2,17,22) 63.7461 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 31.5383 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -89.2735 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 156.1541 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -172.196 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 66.9922 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -47.5802 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -69.5245 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 169.6637 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 55.0913 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -33.2871 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 161.0118 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 171.1573 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) 5.4562 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 66.0238 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -99.6773 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -64.1635 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 64.5692 -DE/DX = 0.0 ! ! D51 D(4,3,15,23) 179.0432 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) 174.1649 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -57.1024 -DE/DX = 0.0 ! ! D54 D(11,3,15,23) 57.3716 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) 53.0325 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -178.2348 -DE/DX = 0.0 ! ! D57 D(13,3,15,23) -63.7608 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0019 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 165.757 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) -165.7554 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) -0.0003 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0069 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -101.5726 -DE/DX = 0.0 ! ! D64 D(3,15,17,22) 109.8949 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 101.5816 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.002 -DE/DX = 0.0 ! ! D67 D(16,15,17,22) -148.5304 -DE/DX = 0.0 ! ! D68 D(23,15,17,2) -109.8844 -DE/DX = 0.0 ! ! D69 D(23,15,17,18) 148.5361 -DE/DX = 0.0 ! ! D70 D(23,15,17,22) 0.0036 -DE/DX = 0.0 ! ! D71 D(3,15,23,19) -123.8019 -DE/DX = 0.0 ! ! D72 D(16,15,23,19) 141.6164 -DE/DX = 0.0 ! ! D73 D(17,15,23,19) -10.7285 -DE/DX = 0.0 ! ! D74 D(2,17,22,19) 123.7936 -DE/DX = 0.0 ! ! D75 D(15,17,22,19) 10.7226 -DE/DX = 0.0 ! ! D76 D(18,17,22,19) -141.6204 -DE/DX = 0.0 ! ! D77 D(20,19,22,17) -136.1393 -DE/DX = 0.0 ! ! D78 D(21,19,22,17) 102.1702 -DE/DX = 0.0 ! ! D79 D(23,19,22,17) -17.2727 -DE/DX = 0.0 ! ! D80 D(20,19,23,15) 136.1406 -DE/DX = 0.0 ! ! D81 D(21,19,23,15) -102.168 -DE/DX = 0.0 ! ! D82 D(22,19,23,15) 17.275 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085797 -0.778660 -0.731336 2 6 0 1.139144 -1.366233 0.294678 3 6 0 1.138893 1.366551 0.294502 4 6 0 2.085623 0.779000 -0.731459 5 1 0 3.098823 -1.139578 -0.506145 6 1 0 1.852986 -1.171698 -1.730149 7 1 0 3.098579 1.140175 -0.506364 8 1 0 1.852687 1.171835 -1.730324 9 6 0 0.888805 -0.705495 1.483300 10 1 0 0.473189 -1.245103 2.330546 11 6 0 0.888694 0.705937 1.483219 12 1 0 0.472991 1.245582 2.330397 13 1 0 0.998463 2.445485 0.250422 14 1 0 0.998875 -2.445194 0.250761 15 6 0 -0.757376 0.691594 -0.820530 16 1 0 -0.478916 1.346189 -1.635024 17 6 0 -0.757186 -0.691813 -0.820561 18 1 0 -0.478509 -1.346263 -1.635096 19 6 0 -2.551892 -0.000390 0.336520 20 1 0 -2.785202 -0.000494 1.404913 21 1 0 -3.479250 -0.000465 -0.263469 22 8 0 -1.771419 -1.144336 0.020035 23 8 0 -1.771704 1.143757 0.020167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514628 0.000000 3 C 2.559473 2.732784 0.000000 4 C 1.557660 2.559454 1.514632 0.000000 5 H 1.098724 2.129091 3.280708 2.181349 0.000000 6 H 1.098320 2.155768 3.324432 2.203798 1.746805 7 H 2.181345 3.280722 2.129085 1.098724 2.279754 8 H 2.203803 3.324389 2.155768 1.098321 2.897258 9 C 2.518484 1.382776 2.401908 2.922544 3.005079 10 H 3.491876 2.145443 3.377777 4.009092 3.866769 11 C 2.922557 2.401925 1.382773 2.518488 3.499738 12 H 4.009103 3.377794 2.145444 3.491883 4.542021 13 H 3.541363 3.814570 1.088927 2.218824 4.223338 14 H 2.218840 1.088927 3.814567 3.541357 2.585986 15 C 3.202067 3.012496 2.301021 2.845737 4.280456 16 H 3.450998 3.701229 2.518092 2.777588 4.500403 17 C 2.845708 2.301014 3.012530 3.201998 3.894632 18 H 2.777521 2.518179 3.701175 3.450809 3.756934 19 C 4.822259 3.935865 3.936012 4.822301 5.825669 20 H 5.375475 4.300972 4.301203 5.375559 6.290581 21 H 5.638638 4.848342 4.848434 5.638652 6.680383 22 O 3.946695 2.931902 3.853545 4.375014 4.898586 23 O 4.375015 3.853368 2.931973 3.946766 5.404873 6 7 8 9 10 6 H 0.000000 7 H 2.897225 0.000000 8 H 2.343533 1.746805 0.000000 9 C 3.387218 3.499767 3.844583 0.000000 10 H 4.289344 4.542057 4.922933 1.087078 0.000000 11 C 3.844621 3.005095 3.387212 1.411432 2.167294 12 H 4.922973 3.866786 4.289342 2.167296 2.490685 13 H 4.211518 2.585933 2.505042 3.385364 4.268872 14 H 2.505055 4.223372 4.211484 2.134906 2.458062 15 C 3.333654 3.894652 2.805491 3.157437 3.897995 16 H 3.433157 3.756965 2.340054 3.975426 4.831877 17 C 2.805465 4.280400 3.333510 2.831474 3.427743 18 H 2.339952 4.500219 3.432836 3.464755 4.079494 19 C 5.004601 5.825734 5.004625 3.694682 3.831001 20 H 5.719538 6.290706 5.719622 3.741857 3.608734 21 H 5.652935 6.680411 5.652920 4.756908 4.888743 22 O 4.024948 5.404903 4.643549 3.067657 3.222868 23 O 4.643631 4.898663 4.025073 3.555108 4.010492 11 12 13 14 15 11 C 0.000000 12 H 1.087077 0.000000 13 H 2.134916 2.458086 0.000000 14 H 3.385369 4.268872 4.890679 0.000000 15 C 2.831433 3.427689 2.702968 3.751203 0.000000 16 H 3.464638 4.079315 2.635527 4.484934 1.081403 17 C 3.157535 3.898123 3.751258 2.702929 1.383407 18 H 3.975508 4.831992 4.484861 2.635672 2.212272 19 C 3.694787 3.831176 4.312162 4.311887 2.244526 20 H 3.742017 3.609023 4.650998 4.650577 3.089282 21 H 4.756980 4.888863 5.128028 5.127839 2.863191 22 O 3.555365 4.010843 4.540060 3.069201 2.259530 23 O 3.067560 3.222760 3.069419 4.539807 1.392869 16 17 18 19 20 16 H 0.000000 17 C 2.212291 0.000000 18 H 2.692452 1.081404 0.000000 19 C 3.161881 2.244521 3.161892 0.000000 20 H 4.046446 3.089256 4.046428 1.093570 0.000000 21 H 3.563235 2.863206 3.563282 1.104527 1.806987 22 O 3.257683 1.392856 2.109941 1.420533 2.062527 23 O 2.109961 2.259510 3.257676 1.420509 2.062525 21 22 23 21 H 0.000000 22 O 2.074970 0.000000 23 O 2.074948 2.288094 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 -2.082710 0.779021 -0.707219 2 6 0 -1.102747 1.366358 0.287169 3 6 0 -1.102912 -1.366426 0.286740 4 6 0 -2.082775 -0.778639 -0.707487 5 1 0 -3.087730 1.140068 -0.448810 6 1 0 -1.882805 1.172119 -1.713111 7 1 0 -3.087836 -1.139686 -0.449241 8 1 0 -1.882864 -1.171414 -1.713505 9 6 0 -0.813562 0.705471 1.466859 10 1 0 -0.370234 1.244938 2.300030 11 6 0 -0.813666 -0.705961 1.466648 12 1 0 -0.370415 -1.245747 2.299652 13 1 0 -0.964169 -2.445376 0.237970 14 1 0 -0.963835 2.445303 0.238760 15 6 0 0.755772 -0.691643 -0.889975 16 1 0 0.450586 -1.346119 -1.694931 17 6 0 0.755789 0.691764 -0.889875 18 1 0 0.450581 1.346333 -1.694749 19 6 0 2.587465 -0.000032 0.207511 20 1 0 2.855775 -0.000063 1.267655 21 1 0 3.494594 -0.000037 -0.422644 22 8 0 1.797180 1.144059 -0.083040 23 8 0 1.797124 -1.144035 -0.083122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534270 0.9990749 0.9274477 ********************************************************************** 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56388 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18122 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55040 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01187 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 2 2S -0.00010 0.00009 -0.00005 -0.00009 -0.00007 3 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 4 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 5 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 6 3S 0.00073 -0.00062 0.00003 0.00021 -0.00052 7 3PX 0.00039 -0.00027 0.00022 0.00031 0.00031 8 3PY -0.00016 -0.00004 -0.00017 0.00004 0.00019 9 3PZ 0.00011 -0.00014 0.00006 -0.00029 -0.00052 10 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 11 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 12 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 13 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 14 4XZ 0.00002 -0.00002 0.00002 -0.00002 -0.00001 15 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00009 -0.00011 0.00008 -0.00040 -0.00093 18 2PX -0.00002 0.00005 0.00004 -0.00006 -0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 20 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00077 0.00070 -0.00054 0.00143 0.00418 22 3PX 0.00001 -0.00015 -0.00018 0.00077 0.00116 23 3PY 0.00033 -0.00027 0.00038 -0.00028 -0.00133 24 3PZ 0.00010 -0.00030 -0.00029 -0.00005 0.00027 25 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 26 4YY 0.00000 -0.00001 0.00003 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174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00196 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02512 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61893 178 2PY 0.00000 0.00000 0.66750 179 2PZ 0.00000 0.00000 0.00000 0.74388 180 3S 0.45391 0.00000 0.00000 0.00000 0.76068 181 3PX 0.00000 0.18662 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24767 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23556 182 3PY 0.00000 0.27450 183 3PZ 0.00000 0.00000 0.33562 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.68146 3 2PX 0.70886 4 2PY 0.68425 5 2PZ 0.71024 6 3S 0.58576 7 3PX 0.31162 8 3PY 0.27243 9 3PZ 0.30474 10 4XX 0.00442 11 4YY -0.00230 12 4ZZ 0.00462 13 4XY 0.00713 14 4XZ 0.00536 15 4YZ 0.00752 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60227 19 2PY 0.72575 20 2PZ 0.69715 21 3S 0.58678 22 3PX 0.33969 23 3PY 0.24543 24 3PZ 0.24618 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72573 35 2PZ 0.69719 36 3S 0.58679 37 3PX 0.33971 38 3PY 0.24542 39 3PZ 0.24618 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70886 49 2PY 0.68425 50 2PZ 0.71024 51 3S 0.58576 52 3PX 0.31162 53 3PY 0.27241 54 3PZ 0.30476 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00535 60 4YZ 0.00752 61 5 H 1S 0.52925 62 2S 0.32172 63 6 H 1S 0.53342 64 2S 0.33924 65 7 H 1S 0.52925 66 2S 0.32172 67 8 H 1S 0.53342 68 2S 0.33924 69 9 C 1S 1.99196 70 2S 0.70788 71 2PX 0.60696 72 2PY 0.74878 73 2PZ 0.72128 74 3S 0.49775 75 3PX 0.40281 76 3PY 0.20001 77 3PZ 0.21534 78 4XX -0.01975 79 4YY 0.00166 80 4ZZ 0.00313 81 4XY 0.00646 82 4XZ 0.00532 83 4YZ 0.01200 84 10 H 1S 0.53326 85 2S 0.34344 86 11 C 1S 1.99196 87 2S 0.70788 88 2PX 0.60696 89 2PY 0.74878 90 2PZ 0.72129 91 3S 0.49775 92 3PX 0.40281 93 3PY 0.20003 94 3PZ 0.21532 95 4XX -0.01975 96 4YY 0.00166 97 4ZZ 0.00312 98 4XY 0.00646 99 4XZ 0.00532 100 4YZ 0.01200 101 12 H 1S 0.53326 102 2S 0.34344 103 13 H 1S 0.53316 104 2S 0.34212 105 14 H 1S 0.53316 106 2S 0.34211 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60644 110 2PY 0.75456 111 2PZ 0.64392 112 3S 0.48907 113 3PX 0.27374 114 3PY 0.17607 115 3PZ 0.24779 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 H 1S 0.52886 123 2S 0.31107 124 17 C 1S 1.99220 125 2S 0.70368 126 2PX 0.60644 127 2PY 0.75458 128 2PZ 0.64391 129 3S 0.48907 130 3PX 0.27372 131 3PY 0.17607 132 3PZ 0.24779 133 4XX -0.00674 134 4YY 0.00492 135 4ZZ -0.00147 136 4XY 0.01211 137 4XZ 0.01183 138 4YZ 0.01347 139 18 H 1S 0.52886 140 2S 0.31107 141 19 C 1S 1.99194 142 2S 0.71161 143 2PX 0.67632 144 2PY 0.53364 145 2PZ 0.77482 146 3S 0.44897 147 3PX 0.18880 148 3PY 0.10122 149 3PZ 0.28845 150 4XX 0.00762 151 4YY 0.00402 152 4ZZ 0.01050 153 4XY 0.02513 154 4XZ 0.01633 155 4YZ 0.01270 156 20 H 1S 0.54104 157 2S 0.30638 158 21 H 1S 0.54065 159 2S 0.33334 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90462 163 2PY 0.96623 164 2PZ 1.04403 165 3S 1.01131 166 3PX 0.48632 167 3PY 0.56109 168 3PZ 0.60067 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00583 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90462 178 2PY 0.96625 179 2PZ 1.04402 180 3S 1.01130 181 3PX 0.48633 182 3PY 0.56110 183 3PZ 0.60065 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075078 0.371238 -0.035091 0.329150 0.368640 0.356913 2 C 0.371238 4.996745 -0.023076 -0.035091 -0.034290 -0.037708 3 C -0.035091 -0.023076 4.996753 0.371239 0.002205 0.001629 4 C 0.329150 -0.035091 0.371239 5.075082 -0.035154 -0.028745 5 H 0.368640 -0.034290 0.002205 -0.035154 0.601476 -0.043450 6 H 0.356913 -0.037708 0.001629 -0.028745 -0.043450 0.625245 7 H -0.035154 0.002205 -0.034290 0.368642 -0.010679 0.004711 8 H -0.028744 0.001629 -0.037709 0.356910 0.004711 -0.011487 9 C -0.024796 0.567555 -0.040452 -0.030118 -0.005806 0.003490 10 H 0.005622 -0.049076 0.005863 -0.000116 -0.000064 -0.000185 11 C -0.030116 -0.040452 0.567554 -0.024796 0.001827 0.000899 12 H -0.000116 0.005863 -0.049076 0.005622 -0.000002 0.000016 13 H 0.005215 0.000197 0.361727 -0.053192 -0.000109 -0.000165 14 H -0.053190 0.361729 0.000197 0.005215 -0.000542 -0.001211 15 C -0.008677 -0.005099 0.108689 -0.016331 0.000388 0.000464 16 H 0.000177 0.001567 -0.025388 -0.002066 0.000014 -0.000511 17 C -0.016333 0.108685 -0.005099 -0.008677 0.002107 -0.005289 18 H -0.002065 -0.025385 0.001566 0.000177 -0.000275 0.007913 19 C 0.000003 0.001062 0.001062 0.000003 0.000000 -0.000011 20 H -0.000003 0.000223 0.000223 -0.000003 0.000000 -0.000001 21 H 0.000003 -0.000104 -0.000104 0.000003 0.000000 0.000001 22 O 0.000367 -0.020448 -0.000063 0.000172 -0.000024 0.000142 23 O 0.000172 -0.000063 -0.020445 0.000367 -0.000001 -0.000004 7 8 9 10 11 12 1 C -0.035154 -0.028744 -0.024796 0.005622 -0.030116 -0.000116 2 C 0.002205 0.001629 0.567555 -0.049076 -0.040452 0.005863 3 C -0.034290 -0.037709 -0.040452 0.005863 0.567554 -0.049076 4 C 0.368642 0.356910 -0.030118 -0.000116 -0.024796 0.005622 5 H -0.010679 0.004711 -0.005806 -0.000064 0.001827 -0.000002 6 H 0.004711 -0.011487 0.003490 -0.000185 0.000899 0.000016 7 H 0.601473 -0.043449 0.001827 -0.000002 -0.005806 -0.000064 8 H -0.043449 0.625248 0.000899 0.000016 0.003489 -0.000185 9 C 0.001827 0.000899 4.863745 0.366954 0.513846 -0.050070 10 H -0.000002 0.000016 0.366954 0.612035 -0.050071 -0.007056 11 C -0.005806 0.003489 0.513846 -0.050071 4.863731 0.366954 12 H -0.000064 -0.000185 -0.050070 -0.007056 0.366954 0.612031 13 H -0.000542 -0.001211 0.007059 -0.000146 -0.038390 -0.007911 14 H -0.000109 -0.000165 -0.038391 -0.007911 0.007059 -0.000146 15 C 0.002106 -0.005288 -0.027141 0.000247 -0.014280 0.000046 16 H -0.000275 0.007912 0.001155 0.000012 -0.000242 -0.000105 17 C 0.000388 0.000464 -0.014277 0.000046 -0.027137 0.000247 18 H 0.000014 -0.000511 -0.000241 -0.000105 0.001155 0.000012 19 C 0.000000 -0.000011 0.002094 0.000109 0.002093 0.000109 20 H 0.000000 -0.000001 -0.000027 0.000088 -0.000027 0.000088 21 H 0.000000 0.000001 0.000173 0.000002 0.000173 0.000002 22 O -0.000001 -0.000004 0.001623 0.000455 0.002494 -0.000013 23 O -0.000024 0.000142 0.002496 -0.000013 0.001625 0.000455 13 14 15 16 17 18 1 C 0.005215 -0.053190 -0.008677 0.000177 -0.016333 -0.002065 2 C 0.000197 0.361729 -0.005099 0.001567 0.108685 -0.025385 3 C 0.361727 0.000197 0.108689 -0.025388 -0.005099 0.001566 4 C -0.053192 0.005215 -0.016331 -0.002066 -0.008677 0.000177 5 H -0.000109 -0.000542 0.000388 0.000014 0.002107 -0.000275 6 H -0.000165 -0.001211 0.000464 -0.000511 -0.005289 0.007913 7 H -0.000542 -0.000109 0.002106 -0.000275 0.000388 0.000014 8 H -0.001211 -0.000165 -0.005288 0.007912 0.000464 -0.000511 9 C 0.007059 -0.038391 -0.027141 0.001155 -0.014277 -0.000241 10 H -0.000146 -0.007911 0.000247 0.000012 0.000046 -0.000105 11 C -0.038390 0.007059 -0.014280 -0.000242 -0.027137 0.001155 12 H -0.007911 -0.000146 0.000046 -0.000105 0.000247 0.000012 13 H 0.610158 -0.000003 -0.008925 0.000007 0.000944 -0.000045 14 H -0.000003 0.610153 0.000944 -0.000045 -0.008926 0.000007 15 C -0.008925 0.000944 4.925838 0.363412 0.511376 -0.045551 16 H 0.000007 -0.000045 0.363412 0.566950 -0.045551 -0.000242 17 C 0.000944 -0.008926 0.511376 -0.045551 4.925832 0.363409 18 H -0.000045 0.000007 -0.045551 -0.000242 0.363409 0.566955 19 C -0.000074 -0.000074 -0.062515 0.005511 -0.062514 0.005511 20 H 0.000003 0.000003 0.005087 -0.000316 0.005085 -0.000316 21 H 0.000000 0.000000 0.005052 0.000721 0.005053 0.000721 22 O -0.000014 0.000695 -0.040898 0.002095 0.232651 -0.034867 23 O 0.000694 -0.000014 0.232647 -0.034864 -0.040897 0.002095 19 20 21 22 23 1 C 0.000003 -0.000003 0.000003 0.000367 0.000172 2 C 0.001062 0.000223 -0.000104 -0.020448 -0.000063 3 C 0.001062 0.000223 -0.000104 -0.000063 -0.020445 4 C 0.000003 -0.000003 0.000003 0.000172 0.000367 5 H 0.000000 0.000000 0.000000 -0.000024 -0.000001 6 H -0.000011 -0.000001 0.000001 0.000142 -0.000004 7 H 0.000000 0.000000 0.000000 -0.000001 -0.000024 8 H -0.000011 -0.000001 0.000001 -0.000004 0.000142 9 C 0.002094 -0.000027 0.000173 0.001623 0.002496 10 H 0.000109 0.000088 0.000002 0.000455 -0.000013 11 C 0.002093 -0.000027 0.000173 0.002494 0.001625 12 H 0.000109 0.000088 0.000002 -0.000013 0.000455 13 H -0.000074 0.000003 0.000000 -0.000014 0.000694 14 H -0.000074 0.000003 0.000000 0.000695 -0.000014 15 C -0.062515 0.005087 0.005052 -0.040898 0.232647 16 H 0.005511 -0.000316 0.000721 0.002095 -0.034864 17 C -0.062514 0.005085 0.005053 0.232651 -0.040897 18 H 0.005511 -0.000316 0.000721 -0.034867 0.002095 19 C 4.653403 0.370048 0.344924 0.265663 0.265675 20 H 0.370048 0.603069 -0.067645 -0.034079 -0.034080 21 H 0.344924 -0.067645 0.685957 -0.050472 -0.050474 22 O 0.265663 -0.034079 -0.050472 8.198883 -0.046017 23 O 0.265675 -0.034080 -0.050474 -0.046017 8.198863 Mulliken charges: 1 1 C -0.278293 2 C -0.147905 3 C -0.147914 4 C -0.278293 5 H 0.149025 6 H 0.127346 7 H 0.149027 8 H 0.127344 9 C -0.101598 10 H 0.123298 11 C -0.101584 12 H 0.123300 13 H 0.124723 14 H 0.124726 15 C 0.078408 16 H 0.160072 17 C 0.078411 18 H 0.160066 19 C 0.207924 20 H 0.152579 21 H 0.126013 22 O -0.478339 23 O -0.478335 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001922 2 C -0.023179 3 C -0.023191 4 C -0.001922 9 C 0.021700 11 C 0.021715 15 C 0.238480 17 C 0.238477 19 C 0.486517 22 O -0.478339 23 O -0.478335 Electronic spatial extent (au): = 1485.1462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3031 ZZ= -62.1438 XY= -0.0004 XZ= 2.8241 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= -0.0004 XZ= 2.8241 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7695 YYY= 0.0000 ZZZ= -0.9038 XYY= -4.0794 XXY= -0.0006 XXZ= 0.4502 XZZ= 11.0205 YZZ= -0.0007 YYZ= -2.8062 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8769 YYYY= -453.5188 ZZZZ= -374.8189 XXXY= -0.0043 XXXZ= 18.8575 YYYX= 0.0009 YYYZ= 0.0004 ZZZX= 10.3962 ZZZY= -0.0003 XXYY= -281.2171 XXZZ= -255.2225 YYZZ= -134.5002 XXYZ= 0.0010 YYXZ= 1.1863 ZZXY= -0.0001 N-N= 6.491483275765D+02 E-N=-2.463404416693D+03 KE= 4.958692677882D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026207 2 O -19.168144 29.026412 3 O -10.286020 15.888299 4 O -10.237379 15.880867 5 O -10.236772 15.892191 6 O -10.185784 15.881675 7 O -10.185614 15.887769 8 O -10.184999 15.891273 9 O -10.184983 15.885145 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102111 2.290467 13 O -1.006405 2.783780 14 O -0.830584 1.393774 15 O -0.761098 1.732918 16 O -0.735993 1.473515 17 O -0.729959 1.511904 18 O -0.641461 1.871418 19 O -0.607849 1.696471 20 O -0.606734 1.505413 21 O -0.585296 1.405905 22 O -0.528808 1.344196 23 O -0.500669 1.235655 24 O -0.494693 0.988534 25 O -0.470843 1.372465 26 O -0.453094 1.129698 27 O -0.451444 1.558048 28 O -0.439883 1.455841 29 O -0.408474 1.373782 30 O -0.397517 1.222883 31 O -0.388483 1.335135 32 O -0.379529 1.738128 33 O -0.362683 1.577322 34 O -0.351210 2.030310 35 O -0.345826 1.372140 36 O -0.328499 2.080091 37 O -0.322521 1.474732 38 O -0.317248 1.376124 39 O -0.274647 1.485732 40 O -0.196483 1.364467 41 O -0.190518 1.731244 42 V -0.004620 1.485938 43 V 0.015431 1.609498 44 V 0.081002 0.915253 45 V 0.109310 1.687718 46 V 0.112676 1.183769 47 V 0.119651 0.934084 48 V 0.130578 1.027786 49 V 0.133834 1.168532 50 V 0.145666 1.769719 51 V 0.154505 1.476285 52 V 0.169648 1.340501 53 V 0.171651 1.166008 54 V 0.175192 1.480641 55 V 0.180017 1.673945 56 V 0.197234 1.280021 57 V 0.202998 1.210218 58 V 0.212509 2.247450 59 V 0.242897 1.377334 60 V 0.243185 1.426398 61 V 0.247893 1.298387 62 V 0.305768 1.659863 63 V 0.317428 1.461587 64 V 0.328667 1.784411 65 V 0.375842 2.420552 66 V 0.435525 1.974864 67 V 0.470782 1.836075 68 V 0.482677 1.849503 69 V 0.487317 1.723745 70 V 0.505737 1.943613 71 V 0.530409 2.088948 72 V 0.534100 2.108908 73 V 0.546822 2.682768 74 V 0.570172 2.010614 75 V 0.573647 2.105155 76 V 0.582500 1.892907 77 V 0.582919 2.333177 78 V 0.605967 2.037507 79 V 0.626448 1.941500 80 V 0.646684 2.544743 81 V 0.651716 2.585752 82 V 0.680284 2.396482 83 V 0.691771 2.207438 84 V 0.725478 2.419976 85 V 0.738149 2.502922 86 V 0.747102 2.102209 87 V 0.763059 2.595444 88 V 0.804859 2.689962 89 V 0.813027 2.493335 90 V 0.824739 2.636257 91 V 0.835676 2.550328 92 V 0.847819 2.543865 93 V 0.849115 2.717495 94 V 0.859119 2.467519 95 V 0.866605 2.758920 96 V 0.882303 2.477158 97 V 0.888054 2.763385 98 V 0.891082 2.716574 99 V 0.897252 2.421034 100 V 0.904017 2.640397 101 V 0.919499 2.645903 102 V 0.950554 2.581708 103 V 0.962275 2.723176 104 V 0.973370 2.502667 105 V 0.985602 2.701842 106 V 1.011355 2.626804 107 V 1.053439 2.444072 108 V 1.076123 2.863406 109 V 1.120430 2.670352 110 V 1.129676 2.448734 111 V 1.140321 2.491328 112 V 1.148112 2.912318 113 V 1.199615 2.731639 114 V 1.202986 2.409998 115 V 1.251522 2.443011 116 V 1.289973 2.614806 117 V 1.314326 3.088136 118 V 1.329334 2.513778 119 V 1.399916 2.550918 120 V 1.415036 2.593794 121 V 1.441401 2.613824 122 V 1.462982 2.614758 123 V 1.486727 2.665693 124 V 1.533137 2.751283 125 V 1.563876 2.815548 126 V 1.584142 2.784677 127 V 1.629002 2.826460 128 V 1.644030 2.794678 129 V 1.679847 2.875071 130 V 1.732425 2.883888 131 V 1.746850 2.873357 132 V 1.759801 3.108729 133 V 1.792166 3.008144 134 V 1.857998 3.081156 135 V 1.870891 3.167643 136 V 1.893815 3.375193 137 V 1.898637 3.266012 138 V 1.944176 3.272836 139 V 1.961285 3.454017 140 V 1.963133 3.439959 141 V 1.988868 3.731254 142 V 2.013168 3.677574 143 V 2.015465 3.676387 144 V 2.023241 3.500494 145 V 2.059262 3.569049 146 V 2.077821 3.498387 147 V 2.098822 3.469746 148 V 2.113565 3.535473 149 V 2.181222 3.674460 150 V 2.183716 3.631544 151 V 2.237847 3.551361 152 V 2.261896 3.625852 153 V 2.278233 3.580958 154 V 2.279631 3.533988 155 V 2.316286 3.724505 156 V 2.318613 3.591503 157 V 2.372401 3.754121 158 V 2.414593 3.847199 159 V 2.448601 3.809398 160 V 2.459893 3.794907 161 V 2.464061 3.874407 162 V 2.482326 3.840148 163 V 2.510895 4.035292 164 V 2.550402 3.953413 165 V 2.590777 4.382835 166 V 2.633653 4.414811 167 V 2.648751 4.252941 168 V 2.674128 4.230541 169 V 2.691905 4.389534 170 V 2.701511 4.314819 171 V 2.754759 4.306821 172 V 2.767585 4.287593 173 V 2.803462 4.638543 174 V 2.888680 4.501844 175 V 2.896751 4.660087 176 V 2.943394 4.756894 177 V 3.132757 4.935433 178 V 3.137583 4.878512 179 V 4.011874 10.923877 180 V 4.124326 10.774085 181 V 4.127735 10.127346 182 V 4.223122 10.317896 183 V 4.288363 10.231842 184 V 4.360766 10.435648 185 V 4.379918 10.329799 186 V 4.448626 10.394577 187 V 4.509005 10.502710 188 V 4.603264 10.567499 189 V 4.870964 11.529701 Total kinetic energy from orbitals= 4.958692677882D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RB3LYP|6-31G(d)|C9H12O2|FD915|08-Ma r-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1 |C,2.0857972381,-0.7786596035,-0.7313362309|C,1.1391442378,-1.36623304 63,0.2946775366|C,1.1388929149,1.3665511268,0.2945016754|C,2.085623466 7,0.7790002975,-0.7314592609|H,3.0988230922,-1.1395782397,-0.506144901 7|H,1.8529855992,-1.1716975923,-1.7301491092|H,3.0985790444,1.14017544 01,-0.5063637675|H,1.85268651,1.1718353196,-1.7303240595|C,0.888804670 7,-0.705495029,1.4833004079|H,0.4731887448,-1.2451033847,2.3305455254| C,0.8886937476,0.7059369419,1.483219405|H,0.4729908255,1.2455815321,2. 3303972984|H,0.998462501,2.4454851281,0.2504215957|H,0.9988749157,-2.4 451942946,0.2507607759|C,-0.7573756909,0.69159448,-0.8205304888|H,-0.4 789163001,1.3461887522,-1.6350235389|C,-0.7571856665,-0.6918125319,-0. 8205605728|H,-0.4785092118,-1.3462633844,-1.6350960344|C,-2.5518924792 ,-0.0003899771,0.3365200062|H,-2.78520218,-0.0004943165,1.4049126632|H ,-3.4792500696,-0.0004652897,-0.2634692348|O,-1.7714193367,-1.14433641 69,0.0200351129|O,-1.7717035737,1.1437570883,0.0201671967||Version=EM6 4W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=3.875e-009|RMSF=2.121e-00 6|Dipole=0.0361978,0.0000455,-0.4279113|Quadrupole=0.1932301,-1.711195 6,1.5179655,0.0001886,-2.0605879,-0.0005537|PG=C01 [X(C9H12O2)]||@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 34 minutes 3.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 15:22:29 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_B3LYP_fresh_transitionstate2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0857972381,-0.7786596035,-0.7313362309 C,0,1.1391442378,-1.3662330463,0.2946775366 C,0,1.1388929149,1.3665511268,0.2945016754 C,0,2.0856234667,0.7790002975,-0.7314592609 H,0,3.0988230922,-1.1395782397,-0.5061449017 H,0,1.8529855992,-1.1716975923,-1.7301491092 H,0,3.0985790444,1.1401754401,-0.5063637675 H,0,1.85268651,1.1718353196,-1.7303240595 C,0,0.8888046707,-0.705495029,1.4833004079 H,0,0.4731887448,-1.2451033847,2.3305455254 C,0,0.8886937476,0.7059369419,1.483219405 H,0,0.4729908255,1.2455815321,2.3303972984 H,0,0.998462501,2.4454851281,0.2504215957 H,0,0.9988749157,-2.4451942946,0.2507607759 C,0,-0.7573756909,0.69159448,-0.8205304888 H,0,-0.4789163001,1.3461887522,-1.6350235389 C,0,-0.7571856665,-0.6918125319,-0.8205605728 H,0,-0.4785092118,-1.3462633844,-1.6350960344 C,0,-2.5518924792,-0.0003899771,0.3365200062 H,0,-2.78520218,-0.0004943165,1.4049126632 H,0,-3.4792500696,-0.0004652897,-0.2634692348 O,0,-1.7714193367,-1.1443364169,0.0200351129 O,0,-1.7717035737,1.1437570883,0.0201671967 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5577 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3828 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.301 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3828 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.301 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0987 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.4114 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3834 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0936 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.1045 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8249 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.0585 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.165 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.1843 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.9626 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.3238 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 120.6688 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.9491 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 94.1901 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 118.9999 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 97.3175 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 99.4803 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 120.6691 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 115.9474 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 94.191 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 119.0011 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 97.3152 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 99.4823 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8259 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.184 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.9629 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 108.0577 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 110.1646 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.3238 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 120.1307 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 118.5418 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 119.762 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 118.5406 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 120.1311 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 119.7623 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 88.5798 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.0512 calculate D2E/DX2 analytically ! ! A33 A(3,15,23) 102.2648 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 127.2481 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 116.4627 calculate D2E/DX2 analytically ! ! A36 A(17,15,23) 108.9498 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.0496 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 88.5852 calculate D2E/DX2 analytically ! ! A39 A(2,17,22) 102.2617 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 127.246 calculate D2E/DX2 analytically ! ! A41 A(15,17,22) 108.952 calculate D2E/DX2 analytically ! ! A42 A(18,17,22) 116.4618 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 110.5838 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 109.5606 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 109.5622 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 109.89 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 109.8899 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 107.2922 calculate D2E/DX2 analytically ! ! A49 A(17,22,19) 105.8368 calculate D2E/DX2 analytically ! ! A50 A(15,23,19) 105.8378 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -31.5416 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 172.1923 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 69.5234 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 89.2704 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -66.9957 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -169.6646 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -156.1565 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 47.5774 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -55.0915 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0027 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.1699 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -124.1756 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.165 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0022 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 115.6566 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 124.1805 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -115.6523 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0022 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -161.0108 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 33.286 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) -5.4541 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) -171.1573 calculate D2E/DX2 analytically ! ! D23 D(17,2,9,10) 99.6781 calculate D2E/DX2 analytically ! ! D24 D(17,2,9,11) -66.0252 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -64.5823 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,18) 64.1498 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,22) -179.0567 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,15) 57.0893 calculate D2E/DX2 analytically ! ! D29 D(9,2,17,18) -174.1787 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,22) -57.3852 calculate D2E/DX2 analytically ! ! D31 D(14,2,17,15) 178.2206 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,18) -53.0474 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,22) 63.7461 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 31.5383 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -89.2735 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 156.1541 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -172.196 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 66.9922 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -47.5802 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -69.5245 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 169.6637 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 55.0913 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -33.2871 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 161.0118 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) 171.1573 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) 5.4562 calculate D2E/DX2 analytically ! ! D47 D(15,3,11,9) 66.0238 calculate D2E/DX2 analytically ! ! D48 D(15,3,11,12) -99.6773 calculate D2E/DX2 analytically ! ! D49 D(4,3,15,16) -64.1635 calculate D2E/DX2 analytically ! ! D50 D(4,3,15,17) 64.5692 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,23) 179.0432 calculate D2E/DX2 analytically ! ! D52 D(11,3,15,16) 174.1649 calculate D2E/DX2 analytically ! ! D53 D(11,3,15,17) -57.1024 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,23) 57.3716 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,16) 53.0325 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,17) -178.2348 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,23) -63.7608 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0019 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 165.757 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,3) -165.7554 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) -0.0003 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0069 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -101.5726 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,22) 109.8949 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 101.5816 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.002 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,22) -148.5304 calculate D2E/DX2 analytically ! ! D68 D(23,15,17,2) -109.8844 calculate D2E/DX2 analytically ! ! D69 D(23,15,17,18) 148.5361 calculate D2E/DX2 analytically ! ! D70 D(23,15,17,22) 0.0036 calculate D2E/DX2 analytically ! ! D71 D(3,15,23,19) -123.8019 calculate D2E/DX2 analytically ! ! D72 D(16,15,23,19) 141.6164 calculate D2E/DX2 analytically ! ! D73 D(17,15,23,19) -10.7285 calculate D2E/DX2 analytically ! ! D74 D(2,17,22,19) 123.7936 calculate D2E/DX2 analytically ! ! D75 D(15,17,22,19) 10.7226 calculate D2E/DX2 analytically ! ! D76 D(18,17,22,19) -141.6204 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,17) -136.1393 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,17) 102.1702 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,17) -17.2727 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,15) 136.1406 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,15) -102.168 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,15) 17.275 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085797 -0.778660 -0.731336 2 6 0 1.139144 -1.366233 0.294678 3 6 0 1.138893 1.366551 0.294502 4 6 0 2.085623 0.779000 -0.731459 5 1 0 3.098823 -1.139578 -0.506145 6 1 0 1.852986 -1.171698 -1.730149 7 1 0 3.098579 1.140175 -0.506364 8 1 0 1.852687 1.171835 -1.730324 9 6 0 0.888805 -0.705495 1.483300 10 1 0 0.473189 -1.245103 2.330546 11 6 0 0.888694 0.705937 1.483219 12 1 0 0.472991 1.245582 2.330397 13 1 0 0.998463 2.445485 0.250422 14 1 0 0.998875 -2.445194 0.250761 15 6 0 -0.757376 0.691594 -0.820530 16 1 0 -0.478916 1.346189 -1.635024 17 6 0 -0.757186 -0.691813 -0.820561 18 1 0 -0.478509 -1.346263 -1.635096 19 6 0 -2.551892 -0.000390 0.336520 20 1 0 -2.785202 -0.000494 1.404913 21 1 0 -3.479250 -0.000465 -0.263469 22 8 0 -1.771419 -1.144336 0.020035 23 8 0 -1.771704 1.143757 0.020167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514628 0.000000 3 C 2.559473 2.732784 0.000000 4 C 1.557660 2.559454 1.514632 0.000000 5 H 1.098724 2.129091 3.280708 2.181349 0.000000 6 H 1.098320 2.155768 3.324432 2.203798 1.746805 7 H 2.181345 3.280722 2.129085 1.098724 2.279754 8 H 2.203803 3.324389 2.155768 1.098321 2.897258 9 C 2.518484 1.382776 2.401908 2.922544 3.005079 10 H 3.491876 2.145443 3.377777 4.009092 3.866769 11 C 2.922557 2.401925 1.382773 2.518488 3.499738 12 H 4.009103 3.377794 2.145444 3.491883 4.542021 13 H 3.541363 3.814570 1.088927 2.218824 4.223338 14 H 2.218840 1.088927 3.814567 3.541357 2.585986 15 C 3.202067 3.012496 2.301021 2.845737 4.280456 16 H 3.450998 3.701229 2.518092 2.777588 4.500403 17 C 2.845708 2.301014 3.012530 3.201998 3.894632 18 H 2.777521 2.518179 3.701175 3.450809 3.756934 19 C 4.822259 3.935865 3.936012 4.822301 5.825669 20 H 5.375475 4.300972 4.301203 5.375559 6.290581 21 H 5.638638 4.848342 4.848434 5.638652 6.680383 22 O 3.946695 2.931902 3.853545 4.375014 4.898586 23 O 4.375015 3.853368 2.931973 3.946766 5.404873 6 7 8 9 10 6 H 0.000000 7 H 2.897225 0.000000 8 H 2.343533 1.746805 0.000000 9 C 3.387218 3.499767 3.844583 0.000000 10 H 4.289344 4.542057 4.922933 1.087078 0.000000 11 C 3.844621 3.005095 3.387212 1.411432 2.167294 12 H 4.922973 3.866786 4.289342 2.167296 2.490685 13 H 4.211518 2.585933 2.505042 3.385364 4.268872 14 H 2.505055 4.223372 4.211484 2.134906 2.458062 15 C 3.333654 3.894652 2.805491 3.157437 3.897995 16 H 3.433157 3.756965 2.340054 3.975426 4.831877 17 C 2.805465 4.280400 3.333510 2.831474 3.427743 18 H 2.339952 4.500219 3.432836 3.464755 4.079494 19 C 5.004601 5.825734 5.004625 3.694682 3.831001 20 H 5.719538 6.290706 5.719622 3.741857 3.608734 21 H 5.652935 6.680411 5.652920 4.756908 4.888743 22 O 4.024948 5.404903 4.643549 3.067657 3.222868 23 O 4.643631 4.898663 4.025073 3.555108 4.010492 11 12 13 14 15 11 C 0.000000 12 H 1.087077 0.000000 13 H 2.134916 2.458086 0.000000 14 H 3.385369 4.268872 4.890679 0.000000 15 C 2.831433 3.427689 2.702968 3.751203 0.000000 16 H 3.464638 4.079315 2.635527 4.484934 1.081403 17 C 3.157535 3.898123 3.751258 2.702929 1.383407 18 H 3.975508 4.831992 4.484861 2.635672 2.212272 19 C 3.694787 3.831176 4.312162 4.311887 2.244526 20 H 3.742017 3.609023 4.650998 4.650577 3.089282 21 H 4.756980 4.888863 5.128028 5.127839 2.863191 22 O 3.555365 4.010843 4.540060 3.069201 2.259530 23 O 3.067560 3.222760 3.069419 4.539807 1.392869 16 17 18 19 20 16 H 0.000000 17 C 2.212291 0.000000 18 H 2.692452 1.081404 0.000000 19 C 3.161881 2.244521 3.161892 0.000000 20 H 4.046446 3.089256 4.046428 1.093570 0.000000 21 H 3.563235 2.863206 3.563282 1.104527 1.806987 22 O 3.257683 1.392856 2.109941 1.420533 2.062527 23 O 2.109961 2.259510 3.257676 1.420509 2.062525 21 22 23 21 H 0.000000 22 O 2.074970 0.000000 23 O 2.074948 2.288094 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 -2.082710 0.779021 -0.707219 2 6 0 -1.102747 1.366358 0.287169 3 6 0 -1.102912 -1.366426 0.286740 4 6 0 -2.082775 -0.778639 -0.707487 5 1 0 -3.087730 1.140068 -0.448810 6 1 0 -1.882805 1.172119 -1.713111 7 1 0 -3.087836 -1.139686 -0.449241 8 1 0 -1.882864 -1.171414 -1.713505 9 6 0 -0.813562 0.705471 1.466859 10 1 0 -0.370234 1.244938 2.300030 11 6 0 -0.813666 -0.705961 1.466648 12 1 0 -0.370415 -1.245747 2.299652 13 1 0 -0.964169 -2.445376 0.237970 14 1 0 -0.963835 2.445303 0.238760 15 6 0 0.755772 -0.691643 -0.889975 16 1 0 0.450586 -1.346119 -1.694931 17 6 0 0.755789 0.691764 -0.889875 18 1 0 0.450581 1.346333 -1.694749 19 6 0 2.587465 -0.000032 0.207511 20 1 0 2.855775 -0.000063 1.267655 21 1 0 3.494594 -0.000037 -0.422644 22 8 0 1.797180 1.144059 -0.083040 23 8 0 1.797124 -1.144035 -0.083122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534270 0.9990749 0.9274477 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.935751763115 1.472136944962 -1.336449712750 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 -3.935751763115 1.472136944962 -1.336449712750 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 -3.935751763115 1.472136944962 -1.336449712750 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.935751763115 1.472136944962 -1.336449712750 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.083889791512 2.582043154214 0.542669950577 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 -2.083889791512 2.582043154214 0.542669950577 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 -2.083889791512 2.582043154214 0.542669950577 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.083889791512 2.582043154214 0.542669950577 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084202418497 -2.582170472687 0.541859680567 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.084202418497 -2.582170472687 0.541859680567 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.084202418497 -2.582170472687 0.541859680567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084202418497 -2.582170472687 0.541859680567 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.935873730498 -1.471413657334 -1.336956500099 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 -3.935873730498 -1.471413657334 -1.336956500099 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 -3.935873730498 -1.471413657334 -1.336956500099 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.935873730498 -1.471413657334 -1.336956500099 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.834964296135 2.154416123234 -0.848128380167 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 -5.834964296135 2.154416123234 -0.848128380167 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -3.557985010426 2.214984562951 -3.237310373762 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 -3.557985010426 2.214984562951 -3.237310373762 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -5.835164631090 -2.153693944975 -0.848942748862 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -5.835164631090 -2.153693944975 -0.848942748862 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -3.558096779326 -2.213650808130 -3.238056012898 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -3.558096779326 -2.213650808130 -3.238056012898 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.537409669727 1.333147425762 2.771961584986 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.537409669727 1.333147425762 2.771961584986 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.537409669727 1.333147425762 2.771961584986 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.537409669727 1.333147425762 2.771961584986 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.699640494756 2.352592496050 4.346425884701 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 -0.699640494756 2.352592496050 4.346425884701 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -1.537606184768 -1.334072430126 2.771562827437 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 -1.537606184768 -1.334072430126 2.771562827437 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 -1.537606184768 -1.334072430126 2.771562827437 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -1.537606184768 -1.334072430126 2.771562827437 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.699983488871 -2.354119836749 4.345712099269 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 -0.699983488871 -2.354119836749 4.345712099269 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.822016133688 -4.621091444440 0.449697742925 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 -1.822016133688 -4.621091444440 0.449697742925 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.821384562927 4.620953181068 0.451191692207 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.821384562927 4.620953181068 0.451191692207 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.428202181122 -1.307016134612 -1.681809513461 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 1.428202181122 -1.307016134612 -1.681809513461 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 1.428202181122 -1.307016134612 -1.681809513461 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.428202181122 -1.307016134612 -1.681809513461 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.851483417812 -2.543797120298 -3.202955980114 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.851483417812 -2.543797120298 -3.202955980114 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.428234433592 1.307244266565 -1.681620394626 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 1.428234433592 1.307244266565 -1.681620394626 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 1.428234433592 1.307244266565 -1.681620394626 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.428234433592 1.307244266565 -1.681620394626 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.851474961208 2.544200092224 -3.202611930645 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 0.851474961208 2.544200092224 -3.202611930645 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.889599375929 -0.000061122397 0.392138788539 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 4.889599375929 -0.000061122397 0.392138788539 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 4.889599375929 -0.000061122397 0.392138788539 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.889599375929 -0.000061122397 0.392138788539 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 5.396632827813 -0.000119597979 2.395521007358 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 5.396632827813 -0.000119597979 2.395521007358 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.603825849564 -0.000069865404 -0.798681276979 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 6.603825849564 -0.000069865404 -0.798681276979 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396177731016 2.161958083637 -0.156922405946 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 3.396177731016 2.161958083637 -0.156922405946 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 3.396177731016 2.161958083637 -0.156922405946 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396177731016 2.161958083637 -0.156922405946 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.396072737193 -2.161912044091 -0.157077842810 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 3.396072737193 -2.161912044091 -0.157077842810 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 3.396072737193 -2.161912044091 -0.157077842810 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.396072737193 -2.161912044091 -0.157077842810 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 649.1483275765 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 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\endo_molecule\endo_molecule_B3LYP_fresh_transitionstate2.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) = -500.490586538 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.84D-13 1.00D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.46D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56388 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18122 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55040 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01187 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 2 2S -0.00009 0.00009 -0.00005 -0.00009 -0.00007 3 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 4 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 5 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 6 3S 0.00071 -0.00064 0.00003 0.00021 -0.00052 7 3PX 0.00038 -0.00028 0.00022 0.00031 0.00031 8 3PY -0.00017 -0.00004 -0.00017 0.00004 0.00019 9 3PZ 0.00010 -0.00014 0.00006 -0.00029 -0.00052 10 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 11 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 12 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 13 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 14 4XZ 0.00001 -0.00002 0.00002 -0.00002 -0.00001 15 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00008 -0.00011 0.00008 -0.00040 -0.00093 18 2PX -0.00002 0.00005 0.00004 -0.00006 -0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 20 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00074 0.00073 -0.00054 0.00143 0.00418 22 3PX 0.00001 -0.00015 -0.00018 0.00077 0.00117 23 3PY 0.00032 -0.00028 0.00038 -0.00028 -0.00133 24 3PZ 0.00009 -0.00031 -0.00029 -0.00005 0.00027 25 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 29 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 30 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00012 -0.00007 0.00008 -0.00040 0.00093 33 2PX 0.00003 0.00003 0.00004 -0.00006 0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 36 3S 0.00097 0.00037 -0.00054 0.00143 -0.00418 37 3PX -0.00007 -0.00013 -0.00018 0.00077 -0.00116 38 3PY 0.00041 0.00013 -0.00038 0.00028 -0.00133 39 3PZ -0.00020 -0.00025 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 45 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 47 2S 0.00012 0.00005 -0.00005 -0.00009 0.00007 48 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 49 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 50 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 51 3S -0.00091 -0.00030 0.00003 0.00021 0.00052 52 3PX -0.00046 -0.00011 0.00022 0.00031 -0.00031 53 3PY -0.00014 0.00010 0.00017 -0.00004 0.00019 54 3PZ -0.00015 -0.00009 0.00006 -0.00029 0.00052 55 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 56 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 57 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 58 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 59 4XZ -0.00002 -0.00002 0.00002 -0.00002 0.00001 60 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 61 5 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 62 2S 0.00009 -0.00004 0.00011 0.00031 0.00036 63 6 H 1S -0.00005 0.00004 -0.00002 -0.00003 -0.00004 64 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 65 7 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 66 2S -0.00010 0.00000 0.00011 0.00031 -0.00036 67 8 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174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00196 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02512 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61893 178 2PY 0.00000 0.00000 0.66750 179 2PZ 0.00000 0.00000 0.00000 0.74388 180 3S 0.45391 0.00000 0.00000 0.00000 0.76068 181 3PX 0.00000 0.18662 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24767 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23556 182 3PY 0.00000 0.27450 183 3PZ 0.00000 0.00000 0.33562 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.68146 3 2PX 0.70886 4 2PY 0.68425 5 2PZ 0.71024 6 3S 0.58576 7 3PX 0.31162 8 3PY 0.27243 9 3PZ 0.30474 10 4XX 0.00442 11 4YY -0.00230 12 4ZZ 0.00462 13 4XY 0.00713 14 4XZ 0.00536 15 4YZ 0.00752 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60227 19 2PY 0.72575 20 2PZ 0.69715 21 3S 0.58678 22 3PX 0.33969 23 3PY 0.24543 24 3PZ 0.24618 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72573 35 2PZ 0.69719 36 3S 0.58679 37 3PX 0.33971 38 3PY 0.24542 39 3PZ 0.24618 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70886 49 2PY 0.68425 50 2PZ 0.71024 51 3S 0.58576 52 3PX 0.31162 53 3PY 0.27241 54 3PZ 0.30476 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00535 60 4YZ 0.00752 61 5 H 1S 0.52925 62 2S 0.32172 63 6 H 1S 0.53342 64 2S 0.33924 65 7 H 1S 0.52925 66 2S 0.32172 67 8 H 1S 0.53342 68 2S 0.33924 69 9 C 1S 1.99196 70 2S 0.70788 71 2PX 0.60696 72 2PY 0.74878 73 2PZ 0.72128 74 3S 0.49775 75 3PX 0.40281 76 3PY 0.20001 77 3PZ 0.21534 78 4XX -0.01975 79 4YY 0.00166 80 4ZZ 0.00313 81 4XY 0.00646 82 4XZ 0.00532 83 4YZ 0.01200 84 10 H 1S 0.53326 85 2S 0.34345 86 11 C 1S 1.99196 87 2S 0.70788 88 2PX 0.60696 89 2PY 0.74878 90 2PZ 0.72129 91 3S 0.49775 92 3PX 0.40281 93 3PY 0.20003 94 3PZ 0.21532 95 4XX -0.01975 96 4YY 0.00166 97 4ZZ 0.00312 98 4XY 0.00646 99 4XZ 0.00532 100 4YZ 0.01200 101 12 H 1S 0.53326 102 2S 0.34344 103 13 H 1S 0.53316 104 2S 0.34212 105 14 H 1S 0.53316 106 2S 0.34211 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60644 110 2PY 0.75456 111 2PZ 0.64392 112 3S 0.48907 113 3PX 0.27374 114 3PY 0.17607 115 3PZ 0.24779 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 H 1S 0.52886 123 2S 0.31107 124 17 C 1S 1.99220 125 2S 0.70368 126 2PX 0.60644 127 2PY 0.75458 128 2PZ 0.64391 129 3S 0.48907 130 3PX 0.27372 131 3PY 0.17607 132 3PZ 0.24779 133 4XX -0.00674 134 4YY 0.00492 135 4ZZ -0.00147 136 4XY 0.01211 137 4XZ 0.01183 138 4YZ 0.01347 139 18 H 1S 0.52886 140 2S 0.31107 141 19 C 1S 1.99194 142 2S 0.71161 143 2PX 0.67632 144 2PY 0.53364 145 2PZ 0.77482 146 3S 0.44897 147 3PX 0.18880 148 3PY 0.10122 149 3PZ 0.28845 150 4XX 0.00762 151 4YY 0.00402 152 4ZZ 0.01050 153 4XY 0.02513 154 4XZ 0.01633 155 4YZ 0.01270 156 20 H 1S 0.54104 157 2S 0.30638 158 21 H 1S 0.54065 159 2S 0.33334 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90462 163 2PY 0.96623 164 2PZ 1.04403 165 3S 1.01131 166 3PX 0.48632 167 3PY 0.56109 168 3PZ 0.60067 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00583 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90462 178 2PY 0.96625 179 2PZ 1.04402 180 3S 1.01130 181 3PX 0.48633 182 3PY 0.56110 183 3PZ 0.60065 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075078 0.371238 -0.035091 0.329150 0.368640 0.356913 2 C 0.371238 4.996745 -0.023076 -0.035091 -0.034290 -0.037708 3 C -0.035091 -0.023076 4.996753 0.371239 0.002205 0.001629 4 C 0.329150 -0.035091 0.371239 5.075082 -0.035154 -0.028745 5 H 0.368640 -0.034290 0.002205 -0.035154 0.601476 -0.043450 6 H 0.356913 -0.037708 0.001629 -0.028745 -0.043450 0.625245 7 H -0.035154 0.002205 -0.034290 0.368642 -0.010679 0.004711 8 H -0.028744 0.001629 -0.037709 0.356910 0.004711 -0.011487 9 C -0.024796 0.567555 -0.040452 -0.030118 -0.005806 0.003490 10 H 0.005622 -0.049076 0.005863 -0.000116 -0.000064 -0.000185 11 C -0.030116 -0.040452 0.567554 -0.024796 0.001827 0.000899 12 H -0.000116 0.005863 -0.049076 0.005622 -0.000002 0.000016 13 H 0.005215 0.000197 0.361727 -0.053192 -0.000109 -0.000165 14 H -0.053190 0.361729 0.000197 0.005215 -0.000542 -0.001211 15 C -0.008677 -0.005099 0.108689 -0.016331 0.000388 0.000464 16 H 0.000177 0.001567 -0.025388 -0.002066 0.000014 -0.000511 17 C -0.016333 0.108685 -0.005099 -0.008677 0.002107 -0.005289 18 H -0.002065 -0.025385 0.001566 0.000177 -0.000275 0.007913 19 C 0.000003 0.001062 0.001062 0.000003 0.000000 -0.000011 20 H -0.000003 0.000223 0.000223 -0.000003 0.000000 -0.000001 21 H 0.000003 -0.000104 -0.000104 0.000003 0.000000 0.000001 22 O 0.000367 -0.020448 -0.000063 0.000172 -0.000024 0.000142 23 O 0.000172 -0.000063 -0.020445 0.000367 -0.000001 -0.000004 7 8 9 10 11 12 1 C -0.035154 -0.028744 -0.024796 0.005622 -0.030116 -0.000116 2 C 0.002205 0.001629 0.567555 -0.049076 -0.040452 0.005863 3 C -0.034290 -0.037709 -0.040452 0.005863 0.567554 -0.049076 4 C 0.368642 0.356910 -0.030118 -0.000116 -0.024796 0.005622 5 H -0.010679 0.004711 -0.005806 -0.000064 0.001827 -0.000002 6 H 0.004711 -0.011487 0.003490 -0.000185 0.000899 0.000016 7 H 0.601473 -0.043449 0.001827 -0.000002 -0.005806 -0.000064 8 H -0.043449 0.625248 0.000899 0.000016 0.003489 -0.000185 9 C 0.001827 0.000899 4.863745 0.366954 0.513846 -0.050070 10 H -0.000002 0.000016 0.366954 0.612035 -0.050071 -0.007056 11 C -0.005806 0.003489 0.513846 -0.050071 4.863731 0.366954 12 H -0.000064 -0.000185 -0.050070 -0.007056 0.366954 0.612032 13 H -0.000542 -0.001211 0.007059 -0.000146 -0.038390 -0.007911 14 H -0.000109 -0.000165 -0.038391 -0.007911 0.007059 -0.000146 15 C 0.002106 -0.005288 -0.027141 0.000247 -0.014280 0.000046 16 H -0.000275 0.007912 0.001155 0.000012 -0.000242 -0.000105 17 C 0.000388 0.000464 -0.014277 0.000046 -0.027137 0.000247 18 H 0.000014 -0.000511 -0.000241 -0.000105 0.001155 0.000012 19 C 0.000000 -0.000011 0.002094 0.000109 0.002093 0.000109 20 H 0.000000 -0.000001 -0.000027 0.000088 -0.000027 0.000088 21 H 0.000000 0.000001 0.000173 0.000002 0.000173 0.000002 22 O -0.000001 -0.000004 0.001623 0.000455 0.002494 -0.000013 23 O -0.000024 0.000142 0.002496 -0.000013 0.001625 0.000455 13 14 15 16 17 18 1 C 0.005215 -0.053190 -0.008677 0.000177 -0.016333 -0.002065 2 C 0.000197 0.361729 -0.005099 0.001567 0.108685 -0.025385 3 C 0.361727 0.000197 0.108689 -0.025388 -0.005099 0.001566 4 C -0.053192 0.005215 -0.016331 -0.002066 -0.008677 0.000177 5 H -0.000109 -0.000542 0.000388 0.000014 0.002107 -0.000275 6 H -0.000165 -0.001211 0.000464 -0.000511 -0.005289 0.007913 7 H -0.000542 -0.000109 0.002106 -0.000275 0.000388 0.000014 8 H -0.001211 -0.000165 -0.005288 0.007912 0.000464 -0.000511 9 C 0.007059 -0.038391 -0.027141 0.001155 -0.014277 -0.000241 10 H -0.000146 -0.007911 0.000247 0.000012 0.000046 -0.000105 11 C -0.038390 0.007059 -0.014280 -0.000242 -0.027137 0.001155 12 H -0.007911 -0.000146 0.000046 -0.000105 0.000247 0.000012 13 H 0.610158 -0.000003 -0.008925 0.000007 0.000944 -0.000045 14 H -0.000003 0.610153 0.000944 -0.000045 -0.008926 0.000007 15 C -0.008925 0.000944 4.925839 0.363412 0.511376 -0.045551 16 H 0.000007 -0.000045 0.363412 0.566950 -0.045551 -0.000242 17 C 0.000944 -0.008926 0.511376 -0.045551 4.925831 0.363409 18 H -0.000045 0.000007 -0.045551 -0.000242 0.363409 0.566956 19 C -0.000074 -0.000074 -0.062515 0.005511 -0.062514 0.005511 20 H 0.000003 0.000003 0.005087 -0.000316 0.005085 -0.000316 21 H 0.000000 0.000000 0.005053 0.000721 0.005053 0.000721 22 O -0.000014 0.000695 -0.040898 0.002095 0.232651 -0.034867 23 O 0.000694 -0.000014 0.232647 -0.034864 -0.040897 0.002095 19 20 21 22 23 1 C 0.000003 -0.000003 0.000003 0.000367 0.000172 2 C 0.001062 0.000223 -0.000104 -0.020448 -0.000063 3 C 0.001062 0.000223 -0.000104 -0.000063 -0.020445 4 C 0.000003 -0.000003 0.000003 0.000172 0.000367 5 H 0.000000 0.000000 0.000000 -0.000024 -0.000001 6 H -0.000011 -0.000001 0.000001 0.000142 -0.000004 7 H 0.000000 0.000000 0.000000 -0.000001 -0.000024 8 H -0.000011 -0.000001 0.000001 -0.000004 0.000142 9 C 0.002094 -0.000027 0.000173 0.001623 0.002496 10 H 0.000109 0.000088 0.000002 0.000455 -0.000013 11 C 0.002093 -0.000027 0.000173 0.002494 0.001625 12 H 0.000109 0.000088 0.000002 -0.000013 0.000455 13 H -0.000074 0.000003 0.000000 -0.000014 0.000694 14 H -0.000074 0.000003 0.000000 0.000695 -0.000014 15 C -0.062515 0.005087 0.005053 -0.040898 0.232647 16 H 0.005511 -0.000316 0.000721 0.002095 -0.034864 17 C -0.062514 0.005085 0.005053 0.232651 -0.040897 18 H 0.005511 -0.000316 0.000721 -0.034867 0.002095 19 C 4.653403 0.370048 0.344924 0.265663 0.265675 20 H 0.370048 0.603069 -0.067645 -0.034079 -0.034080 21 H 0.344924 -0.067645 0.685957 -0.050472 -0.050474 22 O 0.265663 -0.034079 -0.050472 8.198882 -0.046017 23 O 0.265675 -0.034080 -0.050474 -0.046017 8.198863 Mulliken charges: 1 1 C -0.278293 2 C -0.147905 3 C -0.147913 4 C -0.278293 5 H 0.149025 6 H 0.127346 7 H 0.149027 8 H 0.127344 9 C -0.101597 10 H 0.123297 11 C -0.101584 12 H 0.123300 13 H 0.124723 14 H 0.124726 15 C 0.078407 16 H 0.160072 17 C 0.078412 18 H 0.160066 19 C 0.207924 20 H 0.152579 21 H 0.126013 22 O -0.478339 23 O -0.478335 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001922 2 C -0.023179 3 C -0.023191 4 C -0.001922 9 C 0.021700 11 C 0.021715 15 C 0.238479 17 C 0.238477 19 C 0.486517 22 O -0.478339 23 O -0.478335 APT charges: 1 1 C 0.094293 2 C 0.096352 3 C 0.096374 4 C 0.094282 5 H -0.051919 6 H -0.045912 7 H -0.051915 8 H -0.045913 9 C -0.068048 10 H 0.007984 11 C -0.068051 12 H 0.007989 13 H -0.023352 14 H -0.023344 15 C 0.311525 16 H 0.010276 17 C 0.311561 18 H 0.010274 19 C 0.812943 20 H -0.052740 21 H -0.128397 22 O -0.647126 23 O -0.647135 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003539 2 C 0.073009 3 C 0.073022 4 C -0.003546 9 C -0.060064 11 C -0.060062 15 C 0.321801 17 C 0.321835 19 C 0.631806 22 O -0.647126 23 O -0.647135 Electronic spatial extent (au): = 1485.1462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3031 ZZ= -62.1438 XY= -0.0004 XZ= 2.8241 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= -0.0004 XZ= 2.8241 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7695 YYY= 0.0000 ZZZ= -0.9038 XYY= -4.0794 XXY= -0.0006 XXZ= 0.4502 XZZ= 11.0205 YZZ= -0.0007 YYZ= -2.8062 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8769 YYYY= -453.5188 ZZZZ= -374.8190 XXXY= -0.0043 XXXZ= 18.8575 YYYX= 0.0009 YYYZ= 0.0004 ZZZX= 10.3962 ZZZY= -0.0003 XXYY= -281.2172 XXZZ= -255.2225 YYZZ= -134.5002 XXYZ= 0.0010 YYXZ= 1.1863 ZZXY= -0.0001 N-N= 6.491483275765D+02 E-N=-2.463404413064D+03 KE= 4.958692664880D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026210 2 O -19.168144 29.026409 3 O -10.286020 15.888299 4 O -10.237379 15.880867 5 O -10.236772 15.892191 6 O -10.185784 15.881675 7 O -10.185614 15.887769 8 O -10.184999 15.891275 9 O -10.184983 15.885144 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102111 2.290467 13 O -1.006405 2.783780 14 O -0.830584 1.393774 15 O -0.761098 1.732917 16 O -0.735993 1.473515 17 O -0.729959 1.511904 18 O -0.641461 1.871418 19 O -0.607849 1.696473 20 O -0.606734 1.505411 21 O -0.585296 1.405905 22 O -0.528808 1.344196 23 O -0.500669 1.235655 24 O -0.494693 0.988534 25 O -0.470843 1.372465 26 O -0.453094 1.129699 27 O -0.451444 1.558048 28 O -0.439883 1.455841 29 O -0.408474 1.373782 30 O -0.397517 1.222883 31 O -0.388483 1.335135 32 O -0.379529 1.738128 33 O -0.362683 1.577322 34 O -0.351210 2.030310 35 O -0.345826 1.372140 36 O -0.328499 2.080091 37 O -0.322521 1.474732 38 O -0.317248 1.376124 39 O -0.274647 1.485732 40 O -0.196483 1.364467 41 O -0.190518 1.731244 42 V -0.004620 1.485938 43 V 0.015431 1.609498 44 V 0.081002 0.915253 45 V 0.109310 1.687718 46 V 0.112676 1.183769 47 V 0.119651 0.934084 48 V 0.130578 1.027786 49 V 0.133834 1.168532 50 V 0.145666 1.769720 51 V 0.154505 1.476285 52 V 0.169648 1.340501 53 V 0.171651 1.166007 54 V 0.175192 1.480642 55 V 0.180017 1.673945 56 V 0.197234 1.280021 57 V 0.202998 1.210218 58 V 0.212509 2.247449 59 V 0.242897 1.377334 60 V 0.243185 1.426398 61 V 0.247893 1.298387 62 V 0.305768 1.659863 63 V 0.317428 1.461587 64 V 0.328667 1.784411 65 V 0.375842 2.420552 66 V 0.435525 1.974864 67 V 0.470782 1.836075 68 V 0.482677 1.849502 69 V 0.487317 1.723745 70 V 0.505737 1.943613 71 V 0.530409 2.088950 72 V 0.534100 2.108907 73 V 0.546822 2.682768 74 V 0.570172 2.010614 75 V 0.573647 2.105155 76 V 0.582500 1.892907 77 V 0.582919 2.333177 78 V 0.605967 2.037507 79 V 0.626448 1.941500 80 V 0.646684 2.544744 81 V 0.651716 2.585752 82 V 0.680284 2.396482 83 V 0.691771 2.207438 84 V 0.725478 2.419976 85 V 0.738149 2.502922 86 V 0.747102 2.102209 87 V 0.763059 2.595444 88 V 0.804859 2.689962 89 V 0.813027 2.493336 90 V 0.824739 2.636256 91 V 0.835676 2.550328 92 V 0.847819 2.543865 93 V 0.849115 2.717495 94 V 0.859119 2.467519 95 V 0.866605 2.758920 96 V 0.882303 2.477158 97 V 0.888054 2.763385 98 V 0.891082 2.716575 99 V 0.897252 2.421034 100 V 0.904018 2.640397 101 V 0.919499 2.645903 102 V 0.950554 2.581708 103 V 0.962275 2.723176 104 V 0.973370 2.502667 105 V 0.985602 2.701843 106 V 1.011355 2.626804 107 V 1.053439 2.444072 108 V 1.076123 2.863406 109 V 1.120430 2.670352 110 V 1.129676 2.448734 111 V 1.140321 2.491328 112 V 1.148112 2.912318 113 V 1.199615 2.731639 114 V 1.202986 2.409998 115 V 1.251522 2.443011 116 V 1.289973 2.614806 117 V 1.314326 3.088136 118 V 1.329334 2.513778 119 V 1.399916 2.550918 120 V 1.415036 2.593794 121 V 1.441401 2.613824 122 V 1.462982 2.614758 123 V 1.486727 2.665693 124 V 1.533137 2.751283 125 V 1.563876 2.815548 126 V 1.584142 2.784677 127 V 1.629002 2.826460 128 V 1.644030 2.794678 129 V 1.679847 2.875071 130 V 1.732425 2.883888 131 V 1.746850 2.873357 132 V 1.759801 3.108729 133 V 1.792166 3.008144 134 V 1.857998 3.081156 135 V 1.870891 3.167643 136 V 1.893815 3.375193 137 V 1.898637 3.266012 138 V 1.944176 3.272836 139 V 1.961285 3.454017 140 V 1.963133 3.439959 141 V 1.988868 3.731255 142 V 2.013168 3.677574 143 V 2.015465 3.676387 144 V 2.023241 3.500494 145 V 2.059262 3.569049 146 V 2.077821 3.498387 147 V 2.098822 3.469746 148 V 2.113565 3.535472 149 V 2.181222 3.674460 150 V 2.183716 3.631544 151 V 2.237847 3.551361 152 V 2.261896 3.625852 153 V 2.278233 3.580958 154 V 2.279631 3.533988 155 V 2.316286 3.724505 156 V 2.318613 3.591503 157 V 2.372401 3.754121 158 V 2.414593 3.847199 159 V 2.448601 3.809398 160 V 2.459893 3.794907 161 V 2.464061 3.874407 162 V 2.482326 3.840148 163 V 2.510895 4.035292 164 V 2.550402 3.953413 165 V 2.590777 4.382835 166 V 2.633653 4.414811 167 V 2.648751 4.252941 168 V 2.674128 4.230541 169 V 2.691905 4.389534 170 V 2.701511 4.314819 171 V 2.754759 4.306821 172 V 2.767585 4.287593 173 V 2.803462 4.638543 174 V 2.888680 4.501844 175 V 2.896751 4.660087 176 V 2.943394 4.756894 177 V 3.132757 4.935433 178 V 3.137583 4.878511 179 V 4.011874 10.923877 180 V 4.124326 10.774086 181 V 4.127735 10.127346 182 V 4.223122 10.317896 183 V 4.288363 10.231842 184 V 4.360766 10.435648 185 V 4.379918 10.329799 186 V 4.448626 10.394577 187 V 4.509005 10.502710 188 V 4.603264 10.567499 189 V 4.870964 11.529701 Total kinetic energy from orbitals= 4.958692664880D+02 Exact polarizability: 113.355 0.001 96.187 -1.770 0.000 95.221 Approx polarizability: 162.475 0.005 176.000 -16.890 0.000 166.127 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 --- -520.9544 -6.3713 -4.6627 -4.5550 0.0011 0.0011 Low frequencies --- 0.0011 65.8920 111.1362 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1838941 6.7622305 5.4527670 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 -- -520.9544 65.8816 111.1355 Red. masses -- 7.0573 3.4204 2.2873 Frc consts -- 1.1285 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 5 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 6 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 7 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 8 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 9 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 10 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 11 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 12 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 13 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 14 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 15 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 16 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 17 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 18 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 19 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 20 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 21 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 22 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8409 162.6240 167.6512 Red. masses -- 4.4023 2.6031 4.6577 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0842 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 5 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 6 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 7 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 8 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 9 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 10 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 11 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 12 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 13 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 14 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 15 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 16 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 17 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 18 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 19 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 21 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 22 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 23 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 7 8 9 A A A Frequencies -- 232.5639 264.5733 391.1507 Red. masses -- 4.1728 4.1079 3.2720 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0750 0.7800 3.5607 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 4 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 5 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.05 -0.02 0.30 6 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.19 0.01 0.06 7 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.05 0.02 0.30 8 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.19 -0.01 0.06 9 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 10 1 -0.08 -0.02 0.06 0.01 0.01 0.10 -0.33 -0.02 0.16 11 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 12 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 -0.33 0.02 0.16 13 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 14 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 15 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.11 0.00 -0.17 16 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 17 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.11 0.00 -0.17 18 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 19 6 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.03 0.00 -0.01 20 1 0.00 0.13 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.03 21 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 22 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 0.04 23 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.5296 549.2890 582.5811 Red. masses -- 3.2828 5.4809 3.8357 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0243 0.0082 1.1337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 4 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 5 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 0.06 0.02 0.16 6 1 0.13 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 7 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 8 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 9 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 10 1 0.52 -0.08 -0.21 0.04 0.02 0.31 -0.28 0.00 0.09 11 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.02 12 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 13 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 14 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 15 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 16 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 17 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 18 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 19 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 20 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 21 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 22 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 23 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 13 14 15 A A A Frequencies -- 597.3798 700.9953 744.6198 Red. masses -- 5.4916 1.1696 6.5792 Frc consts -- 1.1547 0.3386 2.1493 IR Inten -- 2.4051 19.8460 1.5317 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 5 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 6 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 7 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 8 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 9 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 10 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 11 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 12 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 13 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 14 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 15 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 16 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 17 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 18 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 19 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 20 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 21 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 22 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 23 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.2001 817.5880 818.3798 Red. masses -- 1.1467 1.6037 1.5530 Frc consts -- 0.4123 0.6316 0.6128 IR Inten -- 15.4347 0.9231 26.6397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 -0.01 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 -0.01 0.00 0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 0.01 0.00 -0.01 4 6 -0.02 -0.02 0.03 0.06 0.02 0.00 0.04 0.00 0.01 5 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 -0.07 -0.02 -0.11 6 1 0.19 -0.10 0.02 0.10 0.02 0.04 0.06 -0.02 0.00 7 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 0.07 -0.02 0.11 8 1 0.19 0.10 0.02 -0.10 0.02 -0.04 -0.06 -0.02 0.00 9 6 -0.04 0.00 0.02 -0.07 0.04 0.08 0.01 0.00 0.03 10 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 0.13 -0.05 0.00 11 6 -0.04 0.00 0.02 0.07 0.04 -0.08 -0.01 0.00 -0.03 12 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 -0.13 -0.05 0.00 13 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 0.02 0.00 -0.02 14 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 -0.02 0.00 0.02 15 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.12 0.07 0.03 16 1 0.38 0.18 -0.33 0.01 -0.02 -0.05 -0.40 -0.20 0.48 17 6 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.12 0.07 -0.03 18 1 0.38 -0.18 -0.33 -0.01 -0.02 0.05 0.40 -0.20 -0.48 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 22 8 0.00 0.01 0.00 0.03 0.04 0.02 0.01 -0.03 0.01 23 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 -0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.6012 849.3880 866.8277 Red. masses -- 1.9909 1.6200 3.8472 Frc consts -- 0.8229 0.6886 1.7032 IR Inten -- 0.6362 1.7939 11.9649 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 5 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 6 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 7 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 8 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 9 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 10 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 11 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 12 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 13 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 14 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 16 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 18 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 21 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8627 961.4588 961.7339 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6565 0.1784 0.7973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 -0.07 0.04 -0.01 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.02 -0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 4 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 5 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 6 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 7 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 8 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 9 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 10 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 -0.53 0.12 0.32 11 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.12 0.04 -0.03 12 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 0.53 0.12 -0.32 13 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.05 -0.11 0.11 14 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.05 -0.11 -0.11 15 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 16 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 17 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 18 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.01 -0.01 19 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 20 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 21 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 972.1222 1008.1377 1016.8871 Red. masses -- 3.5433 1.7772 5.8224 Frc consts -- 1.9729 1.0642 3.5473 IR Inten -- 62.0261 6.3565 2.3034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 2 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 3 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 4 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 5 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 6 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 7 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 8 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 9 6 0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 10 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 11 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 12 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 13 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 14 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 15 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 16 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 17 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 18 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 19 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 20 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 21 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 0.20 22 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 23 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 28 29 30 A A A Frequencies -- 1024.9494 1051.8564 1072.3358 Red. masses -- 2.8536 2.0157 1.8903 Frc consts -- 1.7662 1.3140 1.2807 IR Inten -- 4.6115 5.3946 82.5900 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.15 0.05 -0.10 -0.01 0.14 -0.01 0.01 -0.01 2 6 -0.04 -0.14 0.04 0.08 0.04 -0.04 0.04 -0.01 -0.01 3 6 -0.04 0.14 0.04 -0.08 0.04 0.04 0.04 0.01 -0.01 4 6 0.03 -0.15 0.05 0.10 -0.01 -0.14 -0.01 -0.01 -0.01 5 1 0.04 0.18 0.05 -0.21 0.05 -0.40 0.05 0.14 0.04 6 1 0.18 0.30 0.14 0.40 -0.13 0.19 -0.02 -0.05 -0.04 7 1 0.04 -0.18 0.05 0.21 0.05 0.40 0.05 -0.14 0.04 8 1 0.18 -0.30 0.14 -0.40 -0.13 -0.19 -0.02 0.05 -0.04 9 6 -0.01 -0.12 -0.13 -0.04 -0.02 -0.05 -0.01 0.03 0.01 10 1 -0.17 -0.11 -0.07 -0.06 -0.02 -0.04 0.03 0.10 -0.05 11 6 -0.01 0.12 -0.13 0.04 -0.02 0.05 -0.01 -0.03 0.01 12 1 -0.17 0.11 -0.07 0.06 -0.02 0.04 0.03 -0.10 -0.05 13 1 0.19 0.16 0.33 0.12 0.07 -0.08 -0.13 -0.02 0.06 14 1 0.19 -0.16 0.33 -0.12 0.07 0.08 -0.13 0.02 0.06 15 6 0.02 0.02 0.03 -0.03 -0.01 -0.01 0.06 0.10 0.05 16 1 0.05 0.10 -0.04 -0.01 0.01 -0.03 -0.27 0.52 -0.16 17 6 0.02 -0.02 0.03 0.03 -0.01 0.01 0.06 -0.10 0.05 18 1 0.05 -0.10 -0.04 0.01 0.01 0.03 -0.27 -0.52 -0.16 19 6 -0.03 0.00 -0.02 0.00 -0.01 0.00 0.13 0.00 0.01 20 1 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 0.05 21 1 -0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 0.11 22 8 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 23 8 -0.01 0.02 -0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2057 1111.3770 1163.9661 Red. masses -- 3.0193 1.7462 1.5058 Frc consts -- 2.0757 1.2707 1.2020 IR Inten -- 1.4128 4.7875 9.4476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 3 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 4 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 5 1 -0.01 0.03 -0.05 0.08 0.24 0.07 0.01 0.02 0.01 6 1 0.03 -0.03 0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 7 1 0.01 0.03 0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 8 1 -0.03 -0.03 -0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 9 6 -0.01 0.00 -0.01 0.01 0.10 0.04 0.00 0.00 0.00 10 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 11 6 0.01 0.00 0.01 0.01 -0.10 0.04 0.00 0.00 0.00 12 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 13 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 14 1 0.02 0.01 0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 15 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 16 1 0.60 0.07 -0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 17 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 18 1 -0.60 0.07 0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 19 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 20 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 21 1 0.00 -0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 22 8 0.12 -0.05 0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 23 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6584 1191.3257 1198.8471 Red. masses -- 1.1792 1.1627 1.9776 Frc consts -- 0.9799 0.9723 1.6746 IR Inten -- 65.3291 0.0072 235.6293 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.02 -0.02 0.04 -0.06 -0.01 0.00 0.00 3 6 0.00 0.00 0.02 0.02 0.04 0.06 -0.01 0.00 0.00 4 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 0.03 0.01 0.04 0.04 0.09 0.02 -0.04 -0.10 -0.02 6 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 -0.05 -0.12 -0.05 7 1 0.03 -0.01 0.04 -0.04 0.09 -0.02 -0.04 0.10 -0.02 8 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 -0.05 0.12 -0.05 9 6 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 10 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 -0.03 0.21 -0.13 11 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 12 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 -0.03 -0.21 -0.13 13 1 0.22 0.02 0.34 0.24 0.05 0.49 0.13 0.01 0.19 14 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 0.13 -0.01 0.19 15 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 16 1 -0.03 0.06 -0.07 0.03 0.00 -0.01 0.37 -0.35 0.20 17 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 18 1 -0.03 -0.06 -0.07 -0.03 0.00 0.01 0.37 0.35 0.20 19 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 20 1 -0.12 0.00 -0.02 0.00 0.01 0.00 0.17 0.00 0.04 21 1 0.03 0.00 0.05 0.00 -0.01 0.00 0.02 0.00 -0.05 22 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 23 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 37 38 39 A A A Frequencies -- 1212.5804 1233.9271 1290.5963 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3209 4.8140 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 2 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 5 1 0.00 0.00 0.00 0.25 0.43 0.28 0.16 0.48 0.15 6 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 -0.09 -0.42 -0.14 7 1 0.00 0.00 0.00 0.25 -0.43 0.28 -0.16 0.48 -0.15 8 1 0.00 0.00 0.00 -0.15 0.22 -0.15 0.09 -0.42 0.14 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 10 1 0.00 0.01 0.00 0.02 -0.17 0.09 0.01 0.02 -0.01 11 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 12 1 0.00 0.01 0.00 0.02 0.17 0.09 -0.01 0.02 0.01 13 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 -0.01 -0.01 14 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 -0.01 0.01 15 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 16 1 0.03 -0.08 0.02 0.11 -0.06 0.01 0.03 -0.06 0.04 17 6 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.01 0.01 18 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 -0.03 -0.06 -0.04 19 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 21 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 22 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0094 1324.0187 1370.2927 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5260 9.8588 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.06 0.13 0.05 0.05 0.08 0.05 2 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 5 1 -0.02 -0.06 -0.03 -0.13 -0.27 -0.14 -0.13 -0.29 -0.13 6 1 0.00 0.07 0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 7 1 0.02 -0.06 0.03 -0.13 0.27 -0.14 0.13 -0.29 0.13 8 1 0.00 0.07 -0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 9 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 10 1 0.00 0.01 -0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 11 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 12 1 0.00 0.01 0.01 0.04 0.14 0.12 0.03 0.23 0.13 13 1 0.00 0.00 0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 14 1 0.00 0.00 -0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 15 6 -0.06 0.06 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 16 1 0.36 -0.46 0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 17 6 0.06 0.06 0.05 0.02 0.03 0.00 0.00 0.00 0.00 18 1 -0.36 -0.46 -0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1412 1459.6377 1461.2402 Red. masses -- 1.5824 1.3463 2.8435 Frc consts -- 1.8408 1.6900 3.5772 IR Inten -- 2.7883 5.4396 58.7528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 2 6 0.06 0.04 0.08 0.00 0.00 0.00 0.06 -0.06 0.05 3 6 -0.06 0.04 -0.08 0.00 0.00 0.00 0.06 0.06 0.05 4 6 0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 5 1 0.06 0.18 0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 6 1 0.11 0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 7 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 8 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 9 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 10 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 11 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 12 1 0.06 0.40 0.25 0.00 0.01 0.01 -0.01 0.12 0.08 13 1 0.15 0.05 0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 14 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 15 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 16 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 17 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 18 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.18 19 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 20 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 21 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 22 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 23 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 46 47 48 A A A Frequencies -- 1483.5665 1518.1599 1539.0043 Red. masses -- 1.8469 1.0984 1.2157 Frc consts -- 2.3950 1.4916 1.6965 IR Inten -- 9.7003 0.8049 9.8820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 5 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 6 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 7 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 8 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 9 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 10 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 11 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 12 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 13 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 14 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 15 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 16 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 17 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 18 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 21 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1568.9698 1573.4640 1613.1396 Red. masses -- 2.6951 1.2343 3.8024 Frc consts -- 3.9089 1.8004 5.8297 IR Inten -- 18.6269 1.2024 1.7835 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 2 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 4 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 5 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 6 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 7 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 8 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 9 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.21 10 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 11 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.22 12 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 13 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 14 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 15 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 16 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 17 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 18 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 19 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 20 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 21 1 -0.23 0.00 -0.35 0.38 0.00 0.57 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7247 3016.5000 3032.3279 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.6979 36.2149 76.5049 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 -0.03 0.03 -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 -0.03 -0.03 -0.02 5 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 6 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.42 7 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 8 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.16 0.42 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 14 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 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 0.00 0.00 0.00 0.00 19 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 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 55 56 57 A A A Frequencies -- 3033.4182 3058.2841 3111.4741 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7218 54.7738 40.9671 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 5 1 -0.36 0.13 0.08 -0.42 0.15 0.10 0.00 0.00 0.00 6 1 -0.11 -0.21 0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 7 1 0.36 0.13 -0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 8 1 0.11 -0.20 -0.54 -0.10 0.19 0.49 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 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 -- 3160.3537 3163.3308 3182.8080 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0101 2.4057 29.6813 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 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 7 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 9 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.04 10 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 -0.26 -0.31 -0.49 11 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.04 12 1 0.13 -0.16 0.24 0.08 -0.10 0.16 0.26 -0.31 0.49 13 1 -0.08 0.62 0.03 -0.09 0.66 0.03 0.04 -0.31 -0.02 14 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 -0.04 -0.31 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 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 0.00 0.00 0.00 0.00 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 0.00 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 0.00 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 61 62 63 A A A Frequencies -- 3198.6408 3240.2284 3259.6102 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2848 0.3589 8.2298 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 14 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 16 1 0.00 0.00 0.00 0.21 0.43 0.51 0.20 0.44 0.51 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 0.00 0.00 0.00 -0.21 0.43 -0.52 0.20 -0.44 0.51 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 -- 923.884631806.412321945.92230 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.4 (Joules/Mol) 121.38776 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 159.90 189.69 233.98 241.21 (Kelvin) 334.61 380.66 562.78 759.00 790.30 838.20 859.50 1008.57 1071.34 1123.97 1176.33 1177.46 1205.12 1222.08 1247.17 1332.11 1383.32 1383.72 1398.67 1450.48 1463.07 1474.67 1513.38 1542.85 1554.17 1599.02 1674.69 1708.77 1714.05 1724.87 1744.63 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.09 2102.40 2134.52 2184.29 2214.28 2257.39 2263.86 2320.95 4268.45 4340.07 4362.84 4364.41 4400.18 4476.71 4547.04 4551.32 4579.35 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133024D-72 -72.876071 -167.803355 Total V=0 0.126377D+17 16.101668 37.075461 Vib (Bot) 0.279720D-86 -86.553277 -199.296285 Vib (Bot) 1 0.313221D+01 0.495850 1.141738 Vib (Bot) 2 0.184245D+01 0.265397 0.611098 Vib (Bot) 3 0.154558D+01 0.189092 0.435399 Vib (Bot) 4 0.124214D+01 0.094169 0.216833 Vib (Bot) 5 0.120297D+01 0.080255 0.184794 Vib (Bot) 6 0.845946D+00 -0.072657 -0.167300 Vib (Bot) 7 0.732469D+00 -0.135211 -0.311334 Vib (Bot) 8 0.458604D+00 -0.338562 -0.779569 Vib (Bot) 9 0.303863D+00 -0.517322 -1.191179 Vib (Bot) 10 0.285896D+00 -0.543792 -1.252127 Vib (Bot) 11 0.260887D+00 -0.583547 -1.343666 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383773 Vib (V=0) 0.265743D+03 2.424462 5.582530 Vib (V=0) 1 0.367186D+01 0.564887 1.300699 Vib (V=0) 2 0.240909D+01 0.381854 0.879250 Vib (V=0) 3 0.212444D+01 0.327245 0.753510 Vib (V=0) 4 0.183899D+01 0.264580 0.609218 Vib (V=0) 5 0.180274D+01 0.255934 0.589309 Vib (V=0) 6 0.148266D+01 0.171042 0.393839 Vib (V=0) 7 0.138685D+01 0.142031 0.327038 Vib (V=0) 8 0.117847D+01 0.071317 0.164214 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031798 0.073219 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645099D+06 5.809626 13.377159 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000461 0.000000680 -0.000000751 2 6 -0.000002549 0.000000894 -0.000000560 3 6 0.000000518 -0.000000793 -0.000002342 4 6 0.000000175 0.000000641 -0.000000694 5 1 -0.000000207 0.000000253 -0.000001386 6 1 -0.000000739 -0.000000358 -0.000000873 7 1 -0.000000206 0.000000144 -0.000002117 8 1 -0.000001079 -0.000000052 -0.000000852 9 6 0.000002309 -0.000001201 0.000000342 10 1 0.000001191 -0.000000010 -0.000000200 11 6 0.000000488 -0.000001551 -0.000001237 12 1 0.000001356 0.000000141 0.000000270 13 1 -0.000001306 -0.000000020 0.000000551 14 1 0.000000208 0.000000070 -0.000001171 15 6 -0.000002953 -0.000002478 0.000006008 16 1 -0.000002711 -0.000000216 -0.000000359 17 6 0.000002811 0.000002861 0.000000448 18 1 -0.000000898 -0.000001154 0.000001001 19 6 0.000000490 -0.000007416 -0.000000632 20 1 0.000001632 0.000001435 0.000001061 21 1 -0.000001370 -0.000001526 0.000002716 22 8 -0.000004134 0.000005140 0.000002451 23 8 0.000006515 0.000004516 -0.000001674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007416 RMS 0.000002120 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005206 RMS 0.000000856 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03049 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11630 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42543 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R7 R11 D67 D69 D72 1 0.56945 0.56944 -0.17309 0.17305 0.15255 D76 D20 D43 D1 D34 1 -0.15253 -0.12040 0.12040 0.11463 -0.11463 Angle between quadratic step and forces= 74.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R2 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R3 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R4 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R5 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 4.34829 0.00000 0.00000 0.00004 0.00004 4.34833 R8 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 4.34830 0.00000 0.00000 0.00002 0.00002 4.34832 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R18 2.61426 0.00000 0.00000 -0.00001 -0.00001 2.61425 R19 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R22 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R23 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R24 2.68442 -0.00001 0.00000 -0.00002 -0.00002 2.68440 R25 2.68437 0.00000 0.00000 0.00002 0.00002 2.68440 A1 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A2 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A3 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A4 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A5 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A6 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A7 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A8 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A9 1.64393 0.00000 0.00000 0.00001 0.00001 1.64393 A10 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A11 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A12 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A13 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A14 2.02366 0.00000 0.00000 0.00002 0.00002 2.02368 A15 1.64394 0.00000 0.00000 -0.00001 -0.00001 1.64394 A16 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A17 1.69847 0.00000 0.00000 0.00002 0.00002 1.69849 A18 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A19 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A20 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A21 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A22 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A23 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A24 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A25 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A26 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A27 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A28 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A29 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A30 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A31 1.54601 0.00000 0.00000 0.00004 0.00004 1.54605 A32 1.86840 0.00000 0.00000 -0.00001 -0.00001 1.86838 A33 1.78486 0.00000 0.00000 -0.00002 -0.00002 1.78483 A34 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A35 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A36 1.90153 0.00000 0.00000 0.00002 0.00002 1.90156 A37 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A38 1.54610 0.00000 0.00000 -0.00005 -0.00005 1.54605 A39 1.78480 0.00000 0.00000 0.00003 0.00003 1.78483 A40 2.22086 0.00000 0.00000 0.00003 0.00003 2.22089 A41 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A42 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A43 1.93005 0.00000 0.00000 -0.00001 -0.00001 1.93005 A44 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A45 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A46 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A47 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A48 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A49 1.84720 0.00000 0.00000 0.00001 0.00001 1.84721 A50 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 D1 -0.55050 0.00000 0.00000 0.00003 0.00003 -0.55047 D2 3.00532 0.00000 0.00000 0.00002 0.00002 3.00534 D3 1.21341 0.00000 0.00000 0.00001 0.00001 1.21342 D4 1.55806 0.00000 0.00000 0.00003 0.00003 1.55809 D5 -1.16930 0.00000 0.00000 0.00001 0.00001 -1.16928 D6 -2.96121 0.00000 0.00000 0.00001 0.00001 -2.96120 D7 -2.72544 0.00000 0.00000 0.00002 0.00002 -2.72542 D8 0.83038 0.00000 0.00000 0.00001 0.00001 0.83039 D9 -0.96153 0.00000 0.00000 0.00000 0.00000 -0.96153 D10 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D11 2.09736 0.00000 0.00000 -0.00004 -0.00004 2.09732 D12 -2.16727 0.00000 0.00000 -0.00005 -0.00005 -2.16732 D13 -2.09727 0.00000 0.00000 -0.00005 -0.00005 -2.09732 D14 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D15 2.01859 0.00000 0.00000 -0.00004 -0.00004 2.01855 D16 2.16736 0.00000 0.00000 -0.00004 -0.00004 2.16732 D17 -2.01851 0.00000 0.00000 -0.00004 -0.00004 -2.01855 D18 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D19 -2.81017 0.00000 0.00000 -0.00002 -0.00002 -2.81018 D20 0.58095 0.00000 0.00000 0.00001 0.00001 0.58096 D21 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D22 -2.98726 0.00000 0.00000 0.00002 0.00002 -2.98724 D23 1.73971 0.00000 0.00000 -0.00001 -0.00001 1.73970 D24 -1.15236 0.00000 0.00000 0.00001 0.00001 -1.15234 D25 -1.12717 0.00000 0.00000 0.00011 0.00011 -1.12706 D26 1.11963 0.00000 0.00000 0.00012 0.00012 1.11975 D27 -3.12513 0.00000 0.00000 0.00011 0.00011 -3.12502 D28 0.99640 0.00000 0.00000 0.00011 0.00011 0.99651 D29 -3.03999 0.00000 0.00000 0.00013 0.00013 -3.03987 D30 -1.00156 0.00000 0.00000 0.00011 0.00011 -1.00145 D31 3.11054 0.00000 0.00000 0.00012 0.00012 3.11066 D32 -0.92585 0.00000 0.00000 0.00013 0.00013 -0.92572 D33 1.11258 0.00000 0.00000 0.00012 0.00012 1.11270 D34 0.55045 0.00000 0.00000 0.00003 0.00003 0.55048 D35 -1.55812 0.00000 0.00000 0.00003 0.00003 -1.55809 D36 2.72540 0.00000 0.00000 0.00002 0.00002 2.72543 D37 -3.00539 0.00000 0.00000 0.00005 0.00005 -3.00534 D38 1.16924 0.00000 0.00000 0.00005 0.00005 1.16928 D39 -0.83043 0.00000 0.00000 0.00004 0.00004 -0.83039 D40 -1.21343 0.00000 0.00000 0.00001 0.00001 -1.21342 D41 2.96119 0.00000 0.00000 0.00001 0.00001 2.96120 D42 0.96152 0.00000 0.00000 0.00000 0.00000 0.96153 D43 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D44 2.81019 0.00000 0.00000 0.00000 0.00000 2.81018 D45 2.98726 0.00000 0.00000 -0.00002 -0.00002 2.98724 D46 0.09523 0.00000 0.00000 -0.00003 -0.00003 0.09520 D47 1.15233 0.00000 0.00000 0.00001 0.00001 1.15234 D48 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D49 -1.11986 0.00000 0.00000 0.00011 0.00011 -1.11975 D50 1.12695 0.00000 0.00000 0.00011 0.00011 1.12706 D51 3.12489 0.00000 0.00000 0.00012 0.00012 3.12502 D52 3.03975 0.00000 0.00000 0.00012 0.00012 3.03987 D53 -0.99662 0.00000 0.00000 0.00012 0.00012 -0.99651 D54 1.00132 0.00000 0.00000 0.00012 0.00012 1.00145 D55 0.92559 0.00000 0.00000 0.00013 0.00013 0.92572 D56 -3.11078 0.00000 0.00000 0.00013 0.00013 -3.11066 D57 -1.11284 0.00000 0.00000 0.00014 0.00014 -1.11270 D58 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D59 2.89301 0.00000 0.00000 -0.00002 -0.00002 2.89298 D60 -2.89298 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D63 -1.77278 0.00000 0.00000 -0.00007 -0.00007 -1.77285 D64 1.91803 0.00000 0.00000 -0.00009 -0.00009 1.91794 D65 1.77293 0.00000 0.00000 -0.00008 -0.00008 1.77285 D66 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D67 -2.59234 0.00000 0.00000 -0.00005 -0.00005 -2.59239 D68 -1.91784 0.00000 0.00000 -0.00010 -0.00010 -1.91794 D69 2.59244 0.00000 0.00000 -0.00005 -0.00005 2.59240 D70 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D71 -2.16075 0.00000 0.00000 0.00010 0.00010 -2.16065 D72 2.47167 0.00000 0.00000 0.00007 0.00007 2.47174 D73 -0.18725 0.00000 0.00000 0.00008 0.00008 -0.18717 D74 2.16061 0.00000 0.00000 0.00005 0.00005 2.16065 D75 0.18714 0.00000 0.00000 0.00002 0.00002 0.18717 D76 -2.47174 0.00000 0.00000 0.00000 0.00000 -2.47174 D77 -2.37608 0.00000 0.00000 0.00004 0.00004 -2.37604 D78 1.78321 0.00000 0.00000 0.00004 0.00004 1.78325 D79 -0.30147 0.00000 0.00000 0.00003 0.00003 -0.30144 D80 2.37610 0.00000 0.00000 -0.00007 -0.00007 2.37604 D81 -1.78317 0.00000 0.00000 -0.00008 -0.00008 -1.78325 D82 0.30151 0.00000 0.00000 -0.00007 -0.00007 0.30144 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-9.310351D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5577 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3828 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,17) 2.301 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,11) 1.3828 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R11 R(3,15) 2.301 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0987 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0871 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4114 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,23) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0936 -DE/DX = 0.0 ! ! R23 R(19,21) 1.1045 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4205 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.8249 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.0585 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.165 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.1843 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9626 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.3238 -DE/DX = 0.0 ! ! A7 A(1,2,9) 120.6688 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.9491 -DE/DX = 0.0 ! ! A9 A(1,2,17) 94.1901 -DE/DX = 0.0 ! ! A10 A(9,2,14) 118.9999 -DE/DX = 0.0 ! ! A11 A(9,2,17) 97.3175 -DE/DX = 0.0 ! ! A12 A(14,2,17) 99.4803 -DE/DX = 0.0 ! ! A13 A(4,3,11) 120.6691 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.9474 -DE/DX = 0.0 ! ! A15 A(4,3,15) 94.191 -DE/DX = 0.0 ! ! A16 A(11,3,13) 119.0011 -DE/DX = 0.0 ! ! A17 A(11,3,15) 97.3152 -DE/DX = 0.0 ! ! A18 A(13,3,15) 99.4823 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8259 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.184 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9629 -DE/DX = 0.0 ! ! A22 A(3,4,7) 108.0577 -DE/DX = 0.0 ! ! A23 A(3,4,8) 110.1646 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.3238 -DE/DX = 0.0 ! ! A25 A(2,9,10) 120.1307 -DE/DX = 0.0 ! ! A26 A(2,9,11) 118.5418 -DE/DX = 0.0 ! ! A27 A(10,9,11) 119.762 -DE/DX = 0.0 ! ! A28 A(3,11,9) 118.5406 -DE/DX = 0.0 ! ! A29 A(3,11,12) 120.1311 -DE/DX = 0.0 ! ! A30 A(9,11,12) 119.7623 -DE/DX = 0.0 ! ! A31 A(3,15,16) 88.5798 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.0512 -DE/DX = 0.0 ! ! A33 A(3,15,23) 102.2648 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2481 -DE/DX = 0.0 ! ! A35 A(16,15,23) 116.4627 -DE/DX = 0.0 ! ! A36 A(17,15,23) 108.9498 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.0496 -DE/DX = 0.0 ! ! A38 A(2,17,18) 88.5852 -DE/DX = 0.0 ! ! A39 A(2,17,22) 102.2617 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.246 -DE/DX = 0.0 ! ! A41 A(15,17,22) 108.952 -DE/DX = 0.0 ! ! A42 A(18,17,22) 116.4618 -DE/DX = 0.0 ! ! A43 A(20,19,21) 110.5838 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.5606 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.5622 -DE/DX = 0.0 ! ! A46 A(21,19,22) 109.89 -DE/DX = 0.0 ! ! A47 A(21,19,23) 109.8899 -DE/DX = 0.0 ! ! A48 A(22,19,23) 107.2922 -DE/DX = 0.0 ! ! A49 A(17,22,19) 105.8368 -DE/DX = 0.0 ! ! A50 A(15,23,19) 105.8378 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -31.5416 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 172.1923 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 69.5234 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 89.2704 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -66.9957 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -169.6646 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -156.1565 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 47.5774 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -55.0915 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0027 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.1699 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -124.1756 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.165 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0022 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 115.6566 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 124.1805 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -115.6523 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -161.0108 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 33.286 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) -5.4541 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -171.1573 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 99.6781 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -66.0252 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -64.5823 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 64.1498 -DE/DX = 0.0 ! ! D27 D(1,2,17,22) -179.0567 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 57.0893 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) -174.1787 -DE/DX = 0.0 ! ! D30 D(9,2,17,22) -57.3852 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 178.2206 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) -53.0474 -DE/DX = 0.0 ! ! D33 D(14,2,17,22) 63.7461 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 31.5383 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -89.2735 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 156.1541 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -172.196 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 66.9922 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -47.5802 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -69.5245 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 169.6637 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 55.0913 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -33.2871 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 161.0118 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 171.1573 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) 5.4562 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 66.0238 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -99.6773 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -64.1635 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 64.5692 -DE/DX = 0.0 ! ! D51 D(4,3,15,23) 179.0432 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) 174.1649 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -57.1024 -DE/DX = 0.0 ! ! D54 D(11,3,15,23) 57.3716 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) 53.0325 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -178.2348 -DE/DX = 0.0 ! ! D57 D(13,3,15,23) -63.7608 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0019 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 165.757 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) -165.7554 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) -0.0003 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0069 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -101.5726 -DE/DX = 0.0 ! ! D64 D(3,15,17,22) 109.8949 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 101.5816 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.002 -DE/DX = 0.0 ! ! D67 D(16,15,17,22) -148.5304 -DE/DX = 0.0 ! ! D68 D(23,15,17,2) -109.8844 -DE/DX = 0.0 ! ! D69 D(23,15,17,18) 148.5361 -DE/DX = 0.0 ! ! D70 D(23,15,17,22) 0.0036 -DE/DX = 0.0 ! ! D71 D(3,15,23,19) -123.8019 -DE/DX = 0.0 ! ! D72 D(16,15,23,19) 141.6164 -DE/DX = 0.0 ! ! D73 D(17,15,23,19) -10.7285 -DE/DX = 0.0 ! ! D74 D(2,17,22,19) 123.7936 -DE/DX = 0.0 ! ! D75 D(15,17,22,19) 10.7226 -DE/DX = 0.0 ! ! D76 D(18,17,22,19) -141.6204 -DE/DX = 0.0 ! ! D77 D(20,19,22,17) -136.1393 -DE/DX = 0.0 ! ! D78 D(21,19,22,17) 102.1702 -DE/DX = 0.0 ! ! D79 D(23,19,22,17) -17.2727 -DE/DX = 0.0 ! ! D80 D(20,19,23,15) 136.1406 -DE/DX = 0.0 ! ! D81 D(21,19,23,15) -102.168 -DE/DX = 0.0 ! ! 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IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 9 minutes 48.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 15:32:17 2018.