Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3108. 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 07-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_mi n_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.42785 0.77931 -0.80256 C 0.72401 1.30238 0.0988 C 0.72391 -1.30238 0.09904 C -0.42782 -0.77938 -0.80249 H -0.40504 1.23363 -1.81074 H -0.40496 -1.2339 -1.81061 C 0.60102 0.67081 1.4697 H 0.52358 1.30981 2.33465 C 0.60084 -0.67054 1.4698 H 0.52282 -1.30936 2.33484 H 0.70673 -2.40846 0.1448 H 0.70698 2.40848 0.14435 C 2.04022 -0.77341 -0.53652 H 2.90167 -1.15591 0.03919 H 2.15642 -1.1657 -1.56054 C 2.04022 0.7732 -0.53674 H 2.90172 1.15585 0.03879 H 2.15632 1.1652 -1.56088 C -2.32562 0.00002 0.33544 H -2.10683 0.00001 1.41242 H -3.38859 0.00014 0.05962 O -1.72274 1.15208 -0.28328 O -1.7228 -1.15206 -0.28331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 estimate D2E/DX2 ! ! R2 R(1,4) 1.5587 estimate D2E/DX2 ! ! R3 R(1,5) 1.1061 estimate D2E/DX2 ! ! R4 R(1,22) 1.4441 estimate D2E/DX2 ! ! R5 R(2,7) 1.5144 estimate D2E/DX2 ! ! R6 R(2,12) 1.1072 estimate D2E/DX2 ! ! R7 R(2,16) 1.5545 estimate D2E/DX2 ! ! R8 R(3,4) 1.5533 estimate D2E/DX2 ! ! R9 R(3,9) 1.5144 estimate D2E/DX2 ! ! R10 R(3,11) 1.1072 estimate D2E/DX2 ! ! R11 R(3,13) 1.5545 estimate D2E/DX2 ! ! R12 R(4,6) 1.1061 estimate D2E/DX2 ! ! R13 R(4,23) 1.4441 estimate D2E/DX2 ! ! R14 R(7,8) 1.0782 estimate D2E/DX2 ! ! R15 R(7,9) 1.3413 estimate D2E/DX2 ! ! R16 R(9,10) 1.0782 estimate D2E/DX2 ! ! R17 R(13,14) 1.1045 estimate D2E/DX2 ! ! R18 R(13,15) 1.1027 estimate D2E/DX2 ! ! R19 R(13,16) 1.5466 estimate D2E/DX2 ! ! R20 R(16,17) 1.1045 estimate D2E/DX2 ! ! R21 R(16,18) 1.1027 estimate D2E/DX2 ! ! R22 R(19,20) 1.099 estimate D2E/DX2 ! ! R23 R(19,21) 1.0982 estimate D2E/DX2 ! ! R24 R(19,22) 1.44 estimate D2E/DX2 ! ! R25 R(19,23) 1.44 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.6764 estimate D2E/DX2 ! ! A2 A(2,1,5) 112.0433 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.6753 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.2552 estimate D2E/DX2 ! ! A5 A(4,1,22) 104.96 estimate D2E/DX2 ! ! A6 A(5,1,22) 103.9 estimate D2E/DX2 ! ! A7 A(1,2,7) 108.9434 estimate D2E/DX2 ! ! A8 A(1,2,12) 110.4197 estimate D2E/DX2 ! ! A9 A(1,2,16) 106.0222 estimate D2E/DX2 ! ! A10 A(7,2,12) 112.2191 estimate D2E/DX2 ! ! A11 A(7,2,16) 107.271 estimate D2E/DX2 ! ! A12 A(12,2,16) 111.712 estimate D2E/DX2 ! ! A13 A(4,3,9) 108.9419 estimate D2E/DX2 ! ! A14 A(4,3,11) 110.4172 estimate D2E/DX2 ! ! A15 A(4,3,13) 106.0211 estimate D2E/DX2 ! ! A16 A(9,3,11) 112.2191 estimate D2E/DX2 ! ! A17 A(9,3,13) 107.2728 estimate D2E/DX2 ! ! A18 A(11,3,13) 111.7152 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.6783 estimate D2E/DX2 ! ! A20 A(1,4,6) 114.261 estimate D2E/DX2 ! ! A21 A(1,4,23) 104.9556 estimate D2E/DX2 ! ! A22 A(3,4,6) 112.0428 estimate D2E/DX2 ! ! A23 A(3,4,23) 111.6754 estimate D2E/DX2 ! ! A24 A(6,4,23) 103.8964 estimate D2E/DX2 ! ! A25 A(2,7,8) 119.0053 estimate D2E/DX2 ! ! A26 A(2,7,9) 114.6535 estimate D2E/DX2 ! ! A27 A(8,7,9) 126.3412 estimate D2E/DX2 ! ! A28 A(3,9,7) 114.6545 estimate D2E/DX2 ! ! A29 A(3,9,10) 119.0059 estimate D2E/DX2 ! ! A30 A(7,9,10) 126.3396 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.2384 estimate D2E/DX2 ! ! A32 A(3,13,15) 110.3558 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8982 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.1795 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.2671 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.8312 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8993 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.2368 estimate D2E/DX2 ! ! A39 A(2,16,18) 110.3547 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2666 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.8314 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.1813 estimate D2E/DX2 ! ! A43 A(20,19,21) 116.0297 estimate D2E/DX2 ! ! A44 A(20,19,22) 109.7381 estimate D2E/DX2 ! ! A45 A(20,19,23) 109.7394 estimate D2E/DX2 ! ! A46 A(21,19,22) 107.2925 estimate D2E/DX2 ! ! A47 A(21,19,23) 107.3002 estimate D2E/DX2 ! ! A48 A(22,19,23) 106.2726 estimate D2E/DX2 ! ! A49 A(1,22,19) 108.8685 estimate D2E/DX2 ! ! A50 A(4,23,19) 108.8693 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -53.7689 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -177.4375 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 61.3906 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 178.2449 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 54.5763 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -66.5956 estimate D2E/DX2 ! ! D7 D(22,1,2,7) 62.1523 estimate D2E/DX2 ! ! D8 D(22,1,2,12) -61.5163 estimate D2E/DX2 ! ! D9 D(22,1,2,16) 177.3118 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0077 estimate D2E/DX2 ! ! D11 D(2,1,4,6) -126.7455 estimate D2E/DX2 ! ! D12 D(2,1,4,23) 120.1095 estimate D2E/DX2 ! ! D13 D(5,1,4,3) 126.7554 estimate D2E/DX2 ! ! D14 D(5,1,4,6) 0.0022 estimate D2E/DX2 ! ! D15 D(5,1,4,23) -113.1428 estimate D2E/DX2 ! ! D16 D(22,1,4,3) -120.0955 estimate D2E/DX2 ! ! D17 D(22,1,4,6) 113.1513 estimate D2E/DX2 ! ! D18 D(22,1,4,23) 0.0063 estimate D2E/DX2 ! ! D19 D(2,1,22,19) -103.8907 estimate D2E/DX2 ! ! D20 D(4,1,22,19) 14.8755 estimate D2E/DX2 ! ! D21 D(5,1,22,19) 135.1515 estimate D2E/DX2 ! ! D22 D(1,2,7,8) -123.3219 estimate D2E/DX2 ! ! D23 D(1,2,7,9) 56.6788 estimate D2E/DX2 ! ! D24 D(12,2,7,8) -0.7294 estimate D2E/DX2 ! ! D25 D(12,2,7,9) 179.2714 estimate D2E/DX2 ! ! D26 D(16,2,7,8) 122.3284 estimate D2E/DX2 ! ! D27 D(16,2,7,9) -57.6708 estimate D2E/DX2 ! ! D28 D(1,2,16,13) -61.5454 estimate D2E/DX2 ! ! D29 D(1,2,16,17) 177.3578 estimate D2E/DX2 ! ! D30 D(1,2,16,18) 60.9806 estimate D2E/DX2 ! ! D31 D(7,2,16,13) 54.749 estimate D2E/DX2 ! ! D32 D(7,2,16,17) -66.3478 estimate D2E/DX2 ! ! D33 D(7,2,16,18) 177.275 estimate D2E/DX2 ! ! D34 D(12,2,16,13) 178.1192 estimate D2E/DX2 ! ! D35 D(12,2,16,17) 57.0224 estimate D2E/DX2 ! ! D36 D(12,2,16,18) -59.3548 estimate D2E/DX2 ! ! D37 D(9,3,4,1) 53.7601 estimate D2E/DX2 ! ! D38 D(9,3,4,6) -178.2449 estimate D2E/DX2 ! ! D39 D(9,3,4,23) -62.157 estimate D2E/DX2 ! ! D40 D(11,3,4,1) 177.426 estimate D2E/DX2 ! ! D41 D(11,3,4,6) -54.5789 estimate D2E/DX2 ! ! D42 D(11,3,4,23) 61.509 estimate D2E/DX2 ! ! D43 D(13,3,4,1) -61.4002 estimate D2E/DX2 ! ! D44 D(13,3,4,6) 66.5948 estimate D2E/DX2 ! ! D45 D(13,3,4,23) -177.3173 estimate D2E/DX2 ! ! D46 D(4,3,9,7) -56.6922 estimate D2E/DX2 ! ! D47 D(4,3,9,10) 123.2951 estimate D2E/DX2 ! ! D48 D(11,3,9,7) -179.2806 estimate D2E/DX2 ! ! D49 D(11,3,9,10) 0.7068 estimate D2E/DX2 ! ! D50 D(13,3,9,7) 57.6563 estimate D2E/DX2 ! ! D51 D(13,3,9,10) -122.3563 estimate D2E/DX2 ! ! D52 D(4,3,13,14) -177.3639 estimate D2E/DX2 ! ! D53 D(4,3,13,15) -60.9874 estimate D2E/DX2 ! ! D54 D(4,3,13,16) 61.5384 estimate D2E/DX2 ! ! D55 D(9,3,13,14) 66.343 estimate D2E/DX2 ! ! D56 D(9,3,13,15) -177.2805 estimate D2E/DX2 ! ! D57 D(9,3,13,16) -54.7547 estimate D2E/DX2 ! ! D58 D(11,3,13,14) -57.0305 estimate D2E/DX2 ! ! D59 D(11,3,13,15) 59.3461 estimate D2E/DX2 ! ! D60 D(11,3,13,16) -178.1282 estimate D2E/DX2 ! ! D61 D(1,4,23,19) -14.8861 estimate D2E/DX2 ! ! D62 D(3,4,23,19) 103.8798 estimate D2E/DX2 ! ! D63 D(6,4,23,19) -135.1651 estimate D2E/DX2 ! ! D64 D(2,7,9,3) 0.0114 estimate D2E/DX2 ! ! D65 D(2,7,9,10) -179.9748 estimate D2E/DX2 ! ! D66 D(8,7,9,3) -179.9878 estimate D2E/DX2 ! ! D67 D(8,7,9,10) 0.026 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0059 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 120.482 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -122.2377 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.4718 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0043 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.2846 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 122.25 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.2739 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0064 estimate D2E/DX2 ! ! D77 D(20,19,22,1) 94.1627 estimate D2E/DX2 ! ! D78 D(21,19,22,1) -138.9671 estimate D2E/DX2 ! ! D79 D(23,19,22,1) -24.427 estimate D2E/DX2 ! ! D80 D(20,19,23,4) -94.1571 estimate D2E/DX2 ! ! D81 D(21,19,23,4) 138.9666 estimate D2E/DX2 ! ! D82 D(22,19,23,4) 24.4318 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427853 0.779305 -0.802558 2 6 0 0.724005 1.302382 0.098795 3 6 0 0.723911 -1.302379 0.099041 4 6 0 -0.427823 -0.779378 -0.802492 5 1 0 -0.405042 1.233633 -1.810741 6 1 0 -0.404957 -1.233902 -1.810610 7 6 0 0.601024 0.670810 1.469698 8 1 0 0.523581 1.309808 2.334654 9 6 0 0.600836 -0.670537 1.469803 10 1 0 0.522820 -1.309355 2.334843 11 1 0 0.706731 -2.408462 0.144799 12 1 0 0.706982 2.408475 0.144349 13 6 0 2.040218 -0.773408 -0.536518 14 1 0 2.901671 -1.155914 0.039187 15 1 0 2.156422 -1.165703 -1.560537 16 6 0 2.040224 0.773195 -0.536739 17 1 0 2.901723 1.155848 0.038791 18 1 0 2.156317 1.165200 -1.560883 19 6 0 -2.325620 0.000017 0.335437 20 1 0 -2.106825 0.000013 1.412417 21 1 0 -3.388594 0.000136 0.059623 22 8 0 -1.722742 1.152082 -0.283281 23 8 0 -1.722804 -1.152060 -0.283307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553327 0.000000 3 C 2.544180 2.604761 0.000000 4 C 1.558683 2.544160 1.553314 0.000000 5 H 1.106059 2.219415 3.369445 2.251510 0.000000 6 H 2.251598 3.369439 2.219414 1.106082 2.467535 7 C 2.496699 1.514392 2.405676 2.885207 3.477099 8 H 3.320958 2.244836 3.444070 3.887358 4.248817 9 C 2.885111 2.405669 1.514384 2.496660 3.924235 10 H 3.887102 3.444061 2.244838 3.320763 4.951119 11 H 3.513776 3.711169 1.107162 2.199656 4.280775 12 H 2.199700 1.107162 3.711169 3.513787 2.537563 13 C 2.927980 2.538689 1.554481 2.482338 3.410448 14 H 3.941997 3.284662 2.183500 3.454813 4.479567 15 H 3.322057 3.301007 2.196581 2.720699 3.518595 16 C 2.482358 1.554469 2.538681 2.927860 2.795427 17 H 3.454812 2.183467 3.284718 3.941920 3.789659 18 H 2.720644 2.196558 3.300921 3.321795 2.574427 19 C 2.346027 3.324510 3.324418 2.346055 3.133131 20 H 2.886582 3.381622 3.381456 2.886576 3.847939 21 H 3.180636 4.314029 4.314023 3.180731 3.731134 22 O 1.444074 2.480956 3.486640 2.382632 2.018940 23 O 2.382581 3.486712 2.480968 1.444099 3.124273 6 7 8 9 10 6 H 0.000000 7 C 3.924327 0.000000 8 H 4.951349 1.078177 0.000000 9 C 3.477083 1.341347 2.162337 0.000000 10 H 4.248676 2.162324 2.619163 1.078179 0.000000 11 H 2.537531 3.353871 4.319090 2.187975 2.457265 12 H 4.280792 2.187980 2.457263 3.353865 4.319079 13 C 2.795397 2.860410 3.857928 2.471382 3.291573 14 H 3.789673 3.267455 4.123623 2.752471 3.309458 15 H 2.574461 3.869673 4.895594 3.442092 4.226497 16 C 3.410293 2.471350 3.291361 2.860491 3.858175 17 H 4.479433 2.752448 3.309116 3.267653 4.124107 18 H 3.518264 3.442060 4.226340 3.869691 4.895755 19 C 3.133212 3.209635 3.718920 3.209451 3.718291 20 H 3.847961 2.790286 3.079792 2.790046 3.079017 21 H 3.731315 4.284293 4.711276 4.284152 4.710685 22 O 3.124454 2.950330 3.453177 3.434277 4.237428 23 O 2.018929 3.434539 4.238014 2.950349 3.452865 11 12 13 14 15 11 H 0.000000 12 H 4.816937 0.000000 13 C 2.217156 3.516458 0.000000 14 H 2.529386 4.187193 1.104467 0.000000 15 H 2.560122 4.216902 1.102730 1.764825 0.000000 16 C 3.516481 2.217105 1.546603 2.189804 2.195675 17 H 4.187306 2.529250 2.189795 2.311762 2.915977 18 H 4.216837 2.560102 2.195678 2.916050 2.330903 19 C 3.877147 3.877352 4.518742 5.361764 5.004230 20 H 3.914550 3.914869 4.646988 5.320429 5.326596 21 H 4.751872 4.751949 5.515955 6.395647 5.893327 22 O 4.331635 2.768565 4.234561 5.178419 4.695894 23 O 2.768476 4.331762 3.790492 4.635708 4.084103 16 17 18 19 20 16 C 0.000000 17 H 1.104463 0.000000 18 H 1.102731 1.764844 0.000000 19 C 4.518749 5.361815 5.004142 0.000000 20 H 4.647046 5.320560 5.326589 1.098980 0.000000 21 H 5.515916 6.395639 5.893170 1.098174 1.863594 22 O 3.790476 4.635668 4.084059 1.439975 2.085707 23 O 4.234526 5.178459 4.695687 1.439970 2.085719 21 22 23 21 H 0.000000 22 O 2.054173 0.000000 23 O 2.054267 2.304142 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427853 -0.779305 -0.802558 2 6 0 -0.724005 -1.302382 0.098795 3 6 0 -0.723911 1.302379 0.099041 4 6 0 0.427823 0.779378 -0.802492 5 1 0 0.405042 -1.233633 -1.810741 6 1 0 0.404957 1.233902 -1.810610 7 6 0 -0.601024 -0.670810 1.469698 8 1 0 -0.523581 -1.309808 2.334654 9 6 0 -0.600836 0.670537 1.469803 10 1 0 -0.522820 1.309355 2.334843 11 1 0 -0.706731 2.408462 0.144799 12 1 0 -0.706982 -2.408475 0.144349 13 6 0 -2.040218 0.773408 -0.536518 14 1 0 -2.901671 1.155914 0.039187 15 1 0 -2.156422 1.165703 -1.560537 16 6 0 -2.040224 -0.773195 -0.536739 17 1 0 -2.901723 -1.155848 0.038791 18 1 0 -2.156317 -1.165200 -1.560883 19 6 0 2.325620 -0.000017 0.335437 20 1 0 2.106825 -0.000013 1.412417 21 1 0 3.388594 -0.000136 0.059623 22 8 0 1.722742 -1.152082 -0.283281 23 8 0 1.722804 1.152060 -0.283307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269128 1.1689373 1.0615285 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.808524664559 -1.472673232141 -1.516614595302 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 0.808524664559 -1.472673232141 -1.516614595302 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 0.808524664559 -1.472673232141 -1.516614595302 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.808524664559 -1.472673232141 -1.516614595302 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.368171613022 -2.461145258381 0.186695723753 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 -1.368171613022 -2.461145258381 0.186695723753 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 -1.368171613022 -2.461145258381 0.186695723753 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.368171613022 -2.461145258381 0.186695723753 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.367993413038 2.461139673220 0.187160596382 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 -1.367993413038 2.461139673220 0.187160596382 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 -1.367993413038 2.461139673220 0.187160596382 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.367993413038 2.461139673220 0.187160596382 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.808468311304 1.472810765850 -1.516489873377 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 0.808468311304 1.472810765850 -1.516489873377 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 0.808468311304 1.472810765850 -1.516489873377 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.808468311304 1.472810765850 -1.516489873377 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.765418023066 -2.331228721688 -3.421804357133 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 0.765418023066 -2.331228721688 -3.421804357133 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.765257932267 2.331736651640 -3.421556803010 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 0.765257932267 2.331736651640 -3.421556803010 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.135771066302 -1.267647171892 2.777326948504 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.135771066302 -1.267647171892 2.777326948504 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.135771066302 -1.267647171892 2.777326948504 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.135771066302 -1.267647171892 2.777326948504 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.989425144177 -2.475178408174 4.411856905500 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.989425144177 -2.475178408174 4.411856905500 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.135415506463 1.267131307235 2.777525369748 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.135415506463 1.267131307235 2.777525369748 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.135415506463 1.267131307235 2.777525369748 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.135415506463 1.267131307235 2.777525369748 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.987986493735 2.474322359048 4.412214063740 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.987986493735 2.474322359048 4.412214063740 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.335527677846 4.551333619729 0.273630684770 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.335527677846 4.551333619729 0.273630684770 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.336003045293 -4.551358109580 0.272780308010 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.336003045293 -4.551358109580 0.272780308010 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.855453264726 1.461529636870 -1.013871854909 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.855453264726 1.461529636870 -1.013871854909 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.855453264726 1.461529636870 -1.013871854909 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.855453264726 1.461529636870 -1.013871854909 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -5.483363428002 2.184361408154 0.074052928424 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -5.483363428002 2.184361408154 0.074052928424 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -4.075046915069 2.202859775408 -2.948987319781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -4.075046915069 2.202859775408 -2.948987319781 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.855464938988 -1.461126469428 -1.014289484385 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.855464938988 -1.461126469428 -1.014289484385 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.855464938988 -1.461126469428 -1.014289484385 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.855464938988 -1.461126469428 -1.014289484385 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -5.483462195851 -2.184235656247 0.073304596875 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -5.483462195851 -2.184235656247 0.073304596875 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -4.074849000073 -2.201908536936 -2.949641165023 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 -4.074849000073 -2.201908536936 -2.949641165023 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.394784727840 -0.000032745672 0.633884295291 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 4.394784727840 -0.000032745672 0.633884295291 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 4.394784727840 -0.000032745672 0.633884295291 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.394784727840 -0.000032745672 0.633884295291 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 3.981322098596 -0.000025139247 2.669081545886 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 3.981322098596 -0.000025139247 2.669081545886 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.403514474192 -0.000257853948 0.112671371675 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 6.403514474192 -0.000257853948 0.112671371675 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.255510166081 -2.177119952016 -0.535323278196 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 3.255510166081 -2.177119952016 -0.535323278196 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 3.255510166081 -2.177119952016 -0.535323278196 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.255510166081 -2.177119952016 -0.535323278196 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.255627829537 2.177077399250 -0.535372411075 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 3.255627829537 2.177077399250 -0.535372411075 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 3.255627829537 2.177077399250 -0.535372411075 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.255627829537 2.177077399250 -0.535372411075 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 673.3903728277 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= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.580885825 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14337 -10.27060 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19464 -10.19461 -10.18921 -10.18902 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06222 -0.97498 -0.86204 -0.74931 Alpha occ. eigenvalues -- -0.74902 -0.74084 -0.63567 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52570 -0.49654 -0.49607 -0.47689 Alpha occ. eigenvalues -- -0.46110 -0.43032 -0.42452 -0.41246 -0.39979 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37523 -0.34913 -0.34170 Alpha occ. eigenvalues -- -0.31701 -0.30649 -0.30442 -0.26334 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09035 0.11845 0.12089 Alpha virt. eigenvalues -- 0.13806 0.13863 0.14088 0.15924 0.16033 Alpha virt. eigenvalues -- 0.16433 0.18110 0.18348 0.19328 0.20298 Alpha virt. eigenvalues -- 0.20975 0.22029 0.22512 0.23266 0.23913 Alpha virt. eigenvalues -- 0.25365 0.28705 0.30580 0.34318 0.40799 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50693 0.52659 0.53344 Alpha virt. eigenvalues -- 0.53517 0.56051 0.56512 0.58067 0.59861 Alpha virt. eigenvalues -- 0.60460 0.61548 0.63634 0.64229 0.65559 Alpha virt. eigenvalues -- 0.68559 0.68664 0.70674 0.73103 0.74871 Alpha virt. eigenvalues -- 0.79249 0.80415 0.81912 0.82141 0.84076 Alpha virt. eigenvalues -- 0.84227 0.85030 0.85278 0.85970 0.86769 Alpha virt. eigenvalues -- 0.88539 0.89105 0.90077 0.91517 0.93341 Alpha virt. eigenvalues -- 0.94734 0.95283 0.97226 0.98337 1.01662 Alpha virt. eigenvalues -- 1.06265 1.10886 1.11575 1.14433 1.17299 Alpha virt. eigenvalues -- 1.19063 1.21364 1.26270 1.28298 1.30349 Alpha virt. eigenvalues -- 1.39417 1.39422 1.47804 1.48993 1.50921 Alpha virt. eigenvalues -- 1.58531 1.62197 1.64346 1.68472 1.70449 Alpha virt. eigenvalues -- 1.70813 1.71068 1.74897 1.75293 1.76027 Alpha virt. eigenvalues -- 1.80416 1.82720 1.83027 1.86332 1.86747 Alpha virt. eigenvalues -- 1.92172 1.95433 1.96246 1.96575 1.98461 Alpha virt. eigenvalues -- 2.02639 2.03327 2.05958 2.06117 2.10108 Alpha virt. eigenvalues -- 2.10344 2.13531 2.20948 2.21996 2.22740 Alpha virt. eigenvalues -- 2.24040 2.27068 2.29007 2.30056 2.36056 Alpha virt. eigenvalues -- 2.39369 2.40474 2.43588 2.43879 2.46792 Alpha virt. eigenvalues -- 2.47784 2.54222 2.59413 2.61430 2.65741 Alpha virt. eigenvalues -- 2.66300 2.69370 2.69574 2.70081 2.74811 Alpha virt. eigenvalues -- 2.77574 2.84213 2.86885 2.89206 2.92710 Alpha virt. eigenvalues -- 2.97418 3.13475 4.00059 4.17351 4.18043 Alpha virt. eigenvalues -- 4.26864 4.30017 4.42950 4.43193 4.56432 Alpha virt. eigenvalues -- 4.56628 4.71900 4.98232 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14337 -10.27060 -10.23983 -10.23965 1 1 C 1S -0.00001 0.00000 -0.00021 0.69455 0.71019 2 2S -0.00006 0.00015 -0.00042 0.03466 0.03682 3 2PX -0.00020 0.00024 -0.00001 0.00037 0.00025 4 2PY 0.00007 -0.00011 -0.00015 0.00010 -0.00003 5 2PZ -0.00008 0.00008 -0.00003 0.00038 0.00046 6 3S 0.00129 -0.00140 0.00126 -0.01036 -0.02568 7 3PX 0.00115 -0.00096 0.00063 0.00022 0.00000 8 3PY -0.00019 0.00043 0.00049 0.00078 -0.00484 9 3PZ 0.00037 -0.00013 0.00088 -0.00154 -0.00471 10 4XX -0.00017 0.00017 0.00008 -0.00607 -0.00592 11 4YY -0.00009 0.00003 -0.00008 -0.00633 -0.00584 12 4ZZ -0.00004 0.00004 -0.00008 -0.00601 -0.00576 13 4XY 0.00005 -0.00009 0.00004 -0.00005 0.00001 14 4XZ -0.00005 0.00006 0.00013 0.00006 0.00004 15 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00001 16 2 C 1S -0.00001 0.00001 0.00005 0.00133 0.00134 17 2S -0.00004 0.00008 0.00020 -0.00023 -0.00047 18 2PX -0.00004 0.00006 -0.00003 -0.00007 0.00021 19 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 20 2PZ -0.00001 0.00001 0.00000 -0.00001 -0.00030 21 3S -0.00014 -0.00001 -0.00135 0.00337 0.00611 22 3PX 0.00015 -0.00037 -0.00021 0.00178 0.00278 23 3PY -0.00001 -0.00016 -0.00075 0.00047 0.00163 24 3PZ 0.00003 -0.00026 -0.00046 -0.00054 -0.00020 25 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 26 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 27 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 28 4XY 0.00001 -0.00003 -0.00003 0.00002 0.00008 29 4XZ -0.00002 0.00001 -0.00003 0.00006 0.00006 30 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 31 3 C 1S 0.00001 0.00001 0.00005 0.00135 -0.00131 32 2S 0.00007 0.00005 0.00020 -0.00024 0.00047 33 2PX 0.00006 0.00004 -0.00003 -0.00007 -0.00021 34 2PY -0.00002 0.00000 -0.00003 0.00004 -0.00002 35 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 36 3S 0.00013 -0.00006 -0.00135 0.00350 -0.00604 37 3PX -0.00028 -0.00028 -0.00021 0.00184 -0.00274 38 3PY 0.00006 0.00015 0.00075 -0.00050 0.00162 39 3PZ -0.00013 -0.00023 -0.00046 -0.00055 0.00019 40 4XX 0.00002 -0.00001 0.00001 -0.00022 0.00012 41 4YY 0.00003 0.00001 0.00002 -0.00013 0.00021 42 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00025 43 4XY 0.00002 0.00002 0.00003 -0.00002 0.00008 44 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 45 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 46 4 C 1S 0.00001 -0.00001 -0.00021 0.70983 -0.69491 47 2S 0.00011 0.00012 -0.00042 0.03546 -0.03606 48 2PX 0.00028 0.00015 -0.00001 0.00037 -0.00024 49 2PY 0.00011 0.00007 0.00015 -0.00010 -0.00003 50 2PZ 0.00011 0.00004 -0.00003 0.00039 -0.00045 51 3S -0.00173 -0.00079 0.00127 -0.01092 0.02545 52 3PX -0.00144 -0.00044 0.00063 0.00022 0.00001 53 3PY -0.00034 -0.00032 -0.00049 -0.00067 -0.00485 54 3PZ -0.00040 0.00002 0.00088 -0.00164 0.00468 55 4XX 0.00022 0.00009 0.00008 -0.00620 0.00578 56 4YY 0.00010 -0.00001 -0.00008 -0.00645 0.00570 57 4ZZ 0.00005 0.00002 -0.00008 -0.00613 0.00562 58 4XY 0.00008 0.00006 -0.00004 0.00005 0.00001 59 4XZ 0.00007 0.00004 0.00013 0.00006 -0.00004 60 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 61 5 H 1S -0.00006 0.00010 0.00005 -0.00020 0.00013 62 2S 0.00002 0.00010 0.00024 0.00149 0.00099 63 6 H 1S 0.00009 0.00007 0.00005 -0.00019 -0.00013 64 2S 0.00002 0.00010 0.00024 0.00151 -0.00096 65 7 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 66 2S -0.00003 -0.00006 -0.00013 -0.00026 -0.00058 67 2PX -0.00003 0.00003 -0.00006 -0.00001 0.00004 68 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 69 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 70 3S 0.00021 0.00020 0.00100 -0.00008 0.00293 71 3PX 0.00004 0.00002 0.00004 -0.00002 0.00005 72 3PY 0.00008 0.00005 -0.00010 0.00041 0.00226 73 3PZ -0.00008 -0.00018 -0.00053 -0.00038 -0.00103 74 4XX -0.00005 0.00000 -0.00011 -0.00009 -0.00017 75 4YY -0.00004 0.00001 -0.00005 -0.00008 -0.00020 76 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 77 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 78 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 79 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 80 8 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 81 2S 0.00001 0.00009 0.00000 0.00026 0.00062 82 9 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 83 2S 0.00000 -0.00006 -0.00013 -0.00028 0.00057 84 2PX 0.00004 0.00001 -0.00006 0.00000 -0.00004 85 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 86 2PZ -0.00002 0.00001 0.00002 0.00017 -0.00024 87 3S -0.00012 0.00027 0.00100 -0.00001 -0.00293 88 3PX -0.00002 0.00003 0.00004 -0.00002 -0.00005 89 3PY 0.00005 -0.00008 0.00010 -0.00046 0.00225 90 3PZ 0.00000 -0.00020 -0.00053 -0.00040 0.00102 91 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 92 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 93 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 94 4XY 0.00002 0.00000 0.00001 -0.00007 0.00009 95 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 96 4YZ 0.00000 0.00000 -0.00003 -0.00003 -0.00008 97 10 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 98 2S 0.00003 0.00008 0.00000 0.00028 -0.00062 99 11 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 100 2S -0.00004 -0.00005 -0.00021 0.00005 -0.00002 101 12 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 102 2S 0.00002 -0.00006 -0.00021 0.00004 0.00002 103 13 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00007 104 2S 0.00012 0.00007 -0.00005 -0.00017 0.00019 105 2PX 0.00004 0.00002 0.00001 -0.00011 0.00014 106 2PY 0.00000 -0.00002 0.00002 0.00002 0.00004 107 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 108 3S -0.00074 -0.00034 0.00020 0.00045 -0.00042 109 3PX -0.00047 -0.00017 0.00024 0.00041 -0.00082 110 3PY 0.00006 -0.00009 -0.00011 0.00009 -0.00040 111 3PZ 0.00012 -0.00001 -0.00002 -0.00040 0.00079 112 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 113 4YY 0.00004 0.00003 -0.00002 -0.00005 0.00008 114 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 115 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00003 116 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 117 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 118 14 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 119 2S -0.00014 -0.00003 0.00009 0.00042 -0.00059 120 15 H 1S 0.00007 0.00002 -0.00003 -0.00005 0.00010 121 2S 0.00004 0.00003 0.00000 -0.00037 0.00049 122 16 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 123 2S -0.00009 0.00011 -0.00005 -0.00016 -0.00019 124 2PX -0.00002 0.00003 0.00001 -0.00010 -0.00014 125 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 126 2PZ 0.00001 -0.00001 0.00004 0.00008 0.00002 127 3S 0.00055 -0.00060 0.00020 0.00045 0.00043 128 3PX 0.00037 -0.00034 0.00024 0.00040 0.00083 129 3PY 0.00009 0.00006 0.00011 -0.00008 -0.00040 130 3PZ -0.00011 0.00004 -0.00002 -0.00039 -0.00080 131 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 132 4YY -0.00002 0.00004 -0.00002 -0.00005 -0.00009 133 4ZZ -0.00002 0.00005 -0.00001 -0.00005 -0.00008 134 4XY 0.00000 0.00002 0.00001 -0.00002 0.00003 135 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00005 136 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 137 17 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 138 2S 0.00012 -0.00008 0.00009 0.00041 0.00060 139 18 H 1S -0.00005 0.00005 -0.00003 -0.00005 -0.00010 140 2S -0.00003 0.00004 0.00000 -0.00036 -0.00050 141 19 C 1S 0.00001 0.00003 0.99307 0.00008 0.00000 142 2S 0.00007 0.00033 0.04861 -0.00070 -0.00001 143 2PX -0.00003 -0.00017 -0.00070 0.00006 0.00000 144 2PY 0.00040 -0.00008 0.00000 0.00000 0.00018 145 2PZ -0.00004 -0.00021 -0.00055 -0.00008 0.00000 146 3S -0.00058 -0.00288 -0.01442 0.00287 0.00003 147 3PX 0.00011 0.00056 0.00115 -0.00176 -0.00002 148 3PY -0.00108 0.00022 0.00000 0.00000 0.00002 149 3PZ 0.00015 0.00077 0.00023 -0.00023 0.00000 150 4XX 0.00002 0.00012 -0.00870 0.00004 0.00000 151 4YY 0.00008 0.00040 -0.00876 -0.00007 0.00000 152 4ZZ 0.00003 0.00013 -0.00873 -0.00012 0.00000 153 4XY -0.00014 0.00003 0.00000 0.00000 -0.00001 154 4XZ 0.00002 0.00009 -0.00003 0.00019 0.00000 155 4YZ -0.00018 0.00004 0.00000 0.00000 0.00002 156 20 H 1S 0.00003 0.00015 -0.00003 -0.00020 0.00000 157 2S -0.00001 -0.00004 0.00288 -0.00057 -0.00001 158 21 H 1S 0.00003 0.00017 -0.00020 0.00000 0.00000 159 2S 0.00002 0.00011 0.00232 0.00038 0.00000 160 22 O 1S -0.55049 0.82610 -0.00010 -0.00006 -0.00018 161 2S -0.01422 0.02142 -0.00015 -0.00011 -0.00066 162 2PX 0.00019 -0.00028 -0.00009 0.00008 0.00006 163 2PY -0.00045 0.00064 -0.00002 0.00000 -0.00002 164 2PZ -0.00005 0.00010 -0.00005 0.00006 -0.00001 165 3S -0.00730 0.01091 0.00201 0.00116 0.00549 166 3PX 0.00032 -0.00025 0.00064 -0.00059 -0.00152 167 3PY -0.00013 0.00043 0.00003 -0.00035 0.00063 168 3PZ 0.00006 -0.00008 0.00033 -0.00035 -0.00001 169 4XX 0.00457 -0.00683 -0.00025 -0.00036 -0.00056 170 4YY 0.00454 -0.00691 -0.00052 -0.00003 -0.00048 171 4ZZ 0.00455 -0.00682 -0.00010 -0.00017 -0.00041 172 4XY 0.00001 0.00000 -0.00015 0.00008 0.00009 173 4XZ -0.00001 -0.00004 -0.00016 -0.00019 -0.00027 174 4YZ 0.00002 -0.00002 -0.00023 0.00000 0.00009 175 23 O 1S 0.82610 0.55050 -0.00010 -0.00007 0.00018 176 2S 0.02137 0.01429 -0.00015 -0.00013 0.00066 177 2PX -0.00028 -0.00019 -0.00009 0.00008 -0.00006 178 2PY -0.00066 -0.00042 0.00002 0.00000 -0.00002 179 2PZ 0.00009 0.00007 -0.00005 0.00006 0.00001 180 3S 0.01094 0.00726 0.00201 0.00128 -0.00547 181 3PX -0.00039 -0.00011 0.00064 -0.00062 0.00150 182 3PY -0.00029 -0.00035 -0.00003 0.00033 0.00064 183 3PZ -0.00009 -0.00005 0.00033 -0.00035 0.00000 184 4XX -0.00685 -0.00455 -0.00025 -0.00037 0.00055 185 4YY -0.00685 -0.00463 -0.00052 -0.00004 0.00048 186 4ZZ 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0.00003 0.00000 -0.00004 16 2 C 1S -0.67762 0.72620 -0.01222 -0.01210 -0.00836 17 2S -0.03668 0.03680 -0.00073 -0.00073 -0.00038 18 2PX 0.00011 -0.00001 0.00008 -0.00011 -0.00003 19 2PY -0.00082 0.00025 -0.00002 0.00002 0.00002 20 2PZ 0.00004 0.00002 0.00001 -0.00014 -0.00006 21 3S 0.02963 -0.01586 0.00258 0.00354 0.00123 22 3PX 0.00063 -0.00031 -0.00120 -0.00118 0.00032 23 3PY 0.00979 -0.00165 0.00001 0.00031 0.00001 24 3PZ -0.00006 0.00000 -0.00064 -0.00059 0.00120 25 4XX 0.00560 -0.00650 -0.00010 -0.00008 -0.00001 26 4YY 0.00534 -0.00621 0.00005 -0.00003 0.00010 27 4ZZ 0.00548 -0.00644 -0.00005 -0.00003 -0.00014 28 4XY 0.00005 -0.00003 0.00004 0.00004 0.00002 29 4XZ -0.00001 0.00000 -0.00006 -0.00008 0.00000 30 4YZ 0.00005 -0.00001 0.00001 0.00001 -0.00003 31 3 C 1S 0.72668 0.67710 -0.01230 0.01201 -0.00834 32 2S 0.03916 0.03415 -0.00074 0.00073 -0.00038 33 2PX -0.00011 -0.00001 0.00008 0.00011 -0.00003 34 2PY -0.00084 -0.00020 0.00002 0.00002 -0.00002 35 2PZ -0.00004 0.00002 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23 O 1S 1.99239 176 2S 0.89556 177 2PX 0.87870 178 2PY 0.95695 179 2PZ 1.06408 180 3S 1.03004 181 3PX 0.48979 182 3PY 0.57320 183 3PZ 0.63222 184 4XX 0.00533 185 4YY -0.00318 186 4ZZ -0.01073 187 4XY 0.00715 188 4XZ 0.00326 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900671 0.340601 -0.047079 0.324439 0.365950 -0.032254 2 C 0.340601 5.078334 0.006073 -0.047073 -0.057028 0.002812 3 C -0.047079 0.006073 5.078300 0.340597 0.002813 -0.057026 4 C 0.324439 -0.047073 0.340597 4.900724 -0.032262 0.365949 5 H 0.365950 -0.057028 0.002813 -0.032262 0.615770 -0.004910 6 H -0.032254 0.002812 -0.057026 0.365949 -0.004910 0.615757 7 C -0.026545 0.358585 -0.042518 -0.027340 0.005469 0.000677 8 H 0.002319 -0.044146 0.005174 0.000099 -0.000168 0.000017 9 C -0.027345 -0.042515 0.358601 -0.026562 0.000678 0.005470 10 H 0.000099 0.005174 -0.044145 0.002319 0.000017 -0.000168 11 H 0.005010 0.000119 0.369019 -0.035648 -0.000145 -0.003872 12 H -0.035648 0.369021 0.000119 0.005010 -0.003872 -0.000145 13 C -0.015256 -0.043301 0.324306 -0.036225 0.000281 0.000326 14 H 0.000212 0.001583 -0.025618 0.003855 0.000020 -0.000217 15 H 0.001407 0.001163 -0.035455 -0.004648 -0.000350 0.005100 16 C -0.036223 0.324296 -0.043298 -0.015259 0.000326 0.000281 17 H 0.003855 -0.025617 0.001585 0.000212 -0.000217 0.000020 18 H -0.004648 -0.035461 0.001162 0.001407 0.005101 -0.000351 19 C -0.054745 -0.000437 -0.000440 -0.054743 0.006335 0.006335 20 H 0.000774 0.002878 0.002878 0.000773 -0.000474 -0.000474 21 H 0.003501 -0.000393 -0.000392 0.003501 0.000139 0.000138 22 O 0.239145 -0.050815 0.000026 -0.036111 -0.042976 0.002222 23 O -0.036117 0.000028 -0.050808 0.239130 0.002222 -0.042974 7 8 9 10 11 12 1 C -0.026545 0.002319 -0.027345 0.000099 0.005010 -0.035648 2 C 0.358585 -0.044146 -0.042515 0.005174 0.000119 0.369021 3 C -0.042518 0.005174 0.358601 -0.044145 0.369019 0.000119 4 C -0.027340 0.000099 -0.026562 0.002319 -0.035648 0.005010 5 H 0.005469 -0.000168 0.000678 0.000017 -0.000145 -0.003872 6 H 0.000677 0.000017 0.005470 -0.000168 -0.003872 -0.000145 7 C 4.947596 0.369104 0.660071 -0.046768 0.005949 -0.036210 8 H 0.369104 0.589133 -0.046767 -0.006060 -0.000128 -0.005897 9 C 0.660071 -0.046767 4.947598 0.369106 -0.036210 0.005949 10 H -0.046768 -0.006060 0.369106 0.589129 -0.005897 -0.000128 11 H 0.005949 -0.000128 -0.036210 -0.005897 0.604999 0.000002 12 H -0.036210 -0.005897 0.005949 -0.000128 0.000002 0.605003 13 C -0.031496 -0.000074 -0.031774 0.003128 -0.035472 0.005142 14 H 0.002186 -0.000019 -0.004830 0.000596 -0.002445 -0.000131 15 H 0.000990 0.000019 0.005332 -0.000189 -0.001910 -0.000145 16 C -0.031787 0.003128 -0.031488 -0.000074 0.005141 -0.035473 17 H -0.004831 0.000596 0.002184 -0.000019 -0.000131 -0.002447 18 H 0.005334 -0.000189 0.000990 0.000019 -0.000145 -0.001911 19 C -0.000447 -0.000156 -0.000446 -0.000157 -0.000358 -0.000357 20 H 0.001987 0.000417 0.001994 0.000418 0.000106 0.000105 21 H 0.000435 -0.000003 0.000435 -0.000003 -0.000002 -0.000002 22 O 0.005848 0.000197 -0.001082 -0.000030 -0.000059 0.000564 23 O -0.001081 -0.000030 0.005843 0.000197 0.000564 -0.000059 13 14 15 16 17 18 1 C -0.015256 0.000212 0.001407 -0.036223 0.003855 -0.004648 2 C -0.043301 0.001583 0.001163 0.324296 -0.025617 -0.035461 3 C 0.324306 -0.025618 -0.035455 -0.043298 0.001585 0.001162 4 C -0.036225 0.003855 -0.004648 -0.015259 0.000212 0.001407 5 H 0.000281 0.000020 -0.000350 0.000326 -0.000217 0.005101 6 H 0.000326 -0.000217 0.005100 0.000281 0.000020 -0.000351 7 C -0.031496 0.002186 0.000990 -0.031787 -0.004831 0.005334 8 H -0.000074 -0.000019 0.000019 0.003128 0.000596 -0.000189 9 C -0.031774 -0.004830 0.005332 -0.031488 0.002184 0.000990 10 H 0.003128 0.000596 -0.000189 -0.000074 -0.000019 0.000019 11 H -0.035472 -0.002445 -0.001910 0.005141 -0.000131 -0.000145 12 H 0.005142 -0.000131 -0.000145 -0.035473 -0.002447 -0.001911 13 C 5.119580 0.365773 0.360636 0.350659 -0.031500 -0.033262 14 H 0.365773 0.590336 -0.037344 -0.031499 -0.010913 0.004490 15 H 0.360636 -0.037344 0.608055 -0.033261 0.004490 -0.008944 16 C 0.350659 -0.031499 -0.033261 5.119591 0.365775 0.360636 17 H -0.031500 -0.010913 0.004490 0.365775 0.590338 -0.037342 18 H -0.033262 0.004490 -0.008944 0.360636 -0.037342 0.608060 19 C -0.000067 0.000002 -0.000004 -0.000067 0.000002 -0.000004 20 H -0.000109 0.000002 -0.000003 -0.000109 0.000002 -0.000003 21 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 22 O 0.000216 0.000001 0.000001 0.002984 -0.000063 0.000057 23 O 0.002984 -0.000063 0.000057 0.000216 0.000001 0.000001 19 20 21 22 23 1 C -0.054745 0.000774 0.003501 0.239145 -0.036117 2 C -0.000437 0.002878 -0.000393 -0.050815 0.000028 3 C -0.000440 0.002878 -0.000392 0.000026 -0.050808 4 C -0.054743 0.000773 0.003501 -0.036111 0.239130 5 H 0.006335 -0.000474 0.000139 -0.042976 0.002222 6 H 0.006335 -0.000474 0.000138 0.002222 -0.042974 7 C -0.000447 0.001987 0.000435 0.005848 -0.001081 8 H -0.000156 0.000417 -0.000003 0.000197 -0.000030 9 C -0.000446 0.001994 0.000435 -0.001082 0.005843 10 H -0.000157 0.000418 -0.000003 -0.000030 0.000197 11 H -0.000358 0.000106 -0.000002 -0.000059 0.000564 12 H -0.000357 0.000105 -0.000002 0.000564 -0.000059 13 C -0.000067 -0.000109 0.000013 0.000216 0.002984 14 H 0.000002 0.000002 0.000000 0.000001 -0.000063 15 H -0.000004 -0.000003 0.000000 0.000001 0.000057 16 C -0.000067 -0.000109 0.000013 0.002984 0.000216 17 H 0.000002 0.000002 0.000000 -0.000063 0.000001 18 H -0.000004 -0.000003 0.000000 0.000057 0.000001 19 C 4.664990 0.353336 0.363688 0.254581 0.254602 20 H 0.353336 0.656766 -0.058033 -0.049105 -0.049105 21 H 0.363688 -0.058033 0.608189 -0.033378 -0.033372 22 O 0.254581 -0.049105 -0.033378 8.276378 -0.048554 23 O 0.254602 -0.049105 -0.033372 -0.048554 8.276367 Mulliken charges: 1 1 C 0.127879 2 C -0.143883 3 C -0.143872 4 C 0.127856 5 H 0.137282 6 H 0.137287 7 C -0.115210 8 H 0.133434 9 C -0.115232 10 H 0.133437 11 H 0.131514 12 H 0.131511 13 C -0.274507 14 H 0.144021 15 H 0.135005 16 C -0.274509 17 H 0.144020 18 H 0.135004 19 C 0.208557 20 H 0.134980 21 H 0.145526 22 O -0.520047 23 O -0.520050 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265160 2 C -0.012373 3 C -0.012359 4 C 0.265143 7 C 0.018224 9 C 0.018205 13 C 0.004519 16 C 0.004515 19 C 0.489063 22 O -0.520047 23 O -0.520050 Electronic spatial extent (au): = 1341.6009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7071 Y= 0.0001 Z= 0.1975 Tot= 1.7185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1523 YY= -66.7137 ZZ= -61.9962 XY= 0.0003 XZ= 2.0724 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1982 YY= -1.7596 ZZ= 2.9578 XY= 0.0003 XZ= 2.0724 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7931 YYY= -0.0002 ZZZ= -1.9839 XYY= -6.9863 XXY= -0.0023 XXZ= 3.6052 XZZ= 5.4061 YZZ= 0.0002 YYZ= 1.8671 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8259 YYYY= -449.8771 ZZZZ= -349.8835 XXXY= -0.0047 XXXZ= 5.3626 YYYX= 0.0035 YYYZ= -0.0022 ZZZX= -2.1506 ZZZY= -0.0010 XXYY= -251.4290 XXZZ= -221.3361 YYZZ= -127.8377 XXYZ= -0.0017 YYXZ= -1.2567 ZZXY= 0.0032 N-N= 6.733903728277D+02 E-N=-2.511999213396D+03 KE= 4.958017472320D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143377 29.026990 2 O -19.143373 29.026839 3 O -10.270599 15.889596 4 O -10.239833 15.887618 5 O -10.239654 15.895893 6 O -10.194638 15.894938 7 O -10.194610 15.886129 8 O -10.189206 15.882905 9 O -10.189015 15.889560 10 O -10.184179 15.875335 11 O -10.183344 15.888555 12 O -1.062218 2.255725 13 O -0.974977 2.721639 14 O -0.862045 1.367256 15 O -0.749308 1.502957 16 O -0.749016 1.588068 17 O -0.740838 1.500455 18 O -0.635667 1.702875 19 O -0.608690 1.633252 20 O -0.593037 1.371590 21 O -0.591986 1.505001 22 O -0.525704 0.966536 23 O -0.496543 1.162471 24 O -0.496074 1.535496 25 O -0.476889 1.404483 26 O -0.461095 1.153795 27 O -0.430322 1.516248 28 O -0.424518 1.176327 29 O -0.412461 1.269342 30 O -0.399792 1.305219 31 O -0.388174 1.491317 32 O -0.380021 1.268851 33 O -0.375235 1.496314 34 O -0.349134 1.575646 35 O -0.341702 1.545806 36 O -0.317011 2.237214 37 O -0.306489 1.454283 38 O -0.304420 1.567263 39 O -0.263339 1.625690 40 O -0.254031 2.189723 41 O -0.232307 1.765675 42 V 0.014653 1.386276 43 V 0.076414 0.914673 44 V 0.090352 1.350575 45 V 0.118446 0.915343 46 V 0.120894 1.818611 47 V 0.138055 1.110727 48 V 0.138634 1.074405 49 V 0.140880 1.173924 50 V 0.159236 1.440248 51 V 0.160331 1.268334 52 V 0.164326 1.640017 53 V 0.181105 1.309800 54 V 0.183482 1.195596 55 V 0.193280 1.293668 56 V 0.202977 1.864892 57 V 0.209747 1.605695 58 V 0.220290 1.615996 59 V 0.225117 1.275658 60 V 0.232663 2.130550 61 V 0.239132 1.404292 62 V 0.253649 1.723410 63 V 0.287051 2.018945 64 V 0.305797 2.089851 65 V 0.343179 1.933281 66 V 0.407986 2.414697 67 V 0.412382 1.913692 68 V 0.482746 1.607571 69 V 0.506927 2.122252 70 V 0.526593 1.947138 71 V 0.533436 1.863243 72 V 0.535167 2.535544 73 V 0.560514 2.156136 74 V 0.565118 2.152293 75 V 0.580667 1.930564 76 V 0.598613 2.466466 77 V 0.604599 2.212056 78 V 0.615482 2.524566 79 V 0.636342 2.137725 80 V 0.642289 2.751763 81 V 0.655595 2.567103 82 V 0.685588 2.595597 83 V 0.686636 2.198402 84 V 0.706745 2.310142 85 V 0.731031 2.093349 86 V 0.748714 2.239090 87 V 0.792489 2.422623 88 V 0.804150 2.458909 89 V 0.819121 2.390423 90 V 0.821408 2.792986 91 V 0.840759 2.596980 92 V 0.842273 2.616628 93 V 0.850296 2.702149 94 V 0.852775 2.619042 95 V 0.859704 2.396539 96 V 0.867692 2.727303 97 V 0.885387 2.435831 98 V 0.891045 2.855418 99 V 0.900765 2.620532 100 V 0.915172 2.574260 101 V 0.933412 2.637190 102 V 0.947335 2.710374 103 V 0.952828 2.742712 104 V 0.972258 2.645918 105 V 0.983365 2.472797 106 V 1.016624 2.588692 107 V 1.062654 2.431510 108 V 1.108864 2.953409 109 V 1.115749 2.581895 110 V 1.144335 2.618307 111 V 1.172994 2.460905 112 V 1.190629 2.700125 113 V 1.213643 2.298569 114 V 1.262697 2.375860 115 V 1.282982 2.652993 116 V 1.303486 2.449147 117 V 1.394168 2.973693 118 V 1.394222 2.868051 119 V 1.478038 2.625326 120 V 1.489929 2.640464 121 V 1.509211 2.693436 122 V 1.585308 2.838578 123 V 1.621970 2.816965 124 V 1.643462 2.805889 125 V 1.684721 2.915482 126 V 1.704487 2.920882 127 V 1.708131 3.023009 128 V 1.710679 3.001122 129 V 1.748967 3.081505 130 V 1.752925 3.012562 131 V 1.760266 3.011998 132 V 1.804164 3.119955 133 V 1.827197 3.128803 134 V 1.830275 3.007185 135 V 1.863323 3.133809 136 V 1.867473 3.528813 137 V 1.921724 3.403096 138 V 1.954330 3.383310 139 V 1.962457 3.270813 140 V 1.965750 3.689579 141 V 1.984608 3.644012 142 V 2.026394 3.627182 143 V 2.033275 3.577421 144 V 2.059578 3.697297 145 V 2.061173 3.435365 146 V 2.101080 3.471480 147 V 2.103443 3.448286 148 V 2.135307 3.676587 149 V 2.209485 3.850760 150 V 2.219955 3.608375 151 V 2.227400 3.694004 152 V 2.240400 3.928972 153 V 2.270683 3.665991 154 V 2.290074 3.603363 155 V 2.300565 3.685788 156 V 2.360559 3.795176 157 V 2.393688 3.832585 158 V 2.404736 3.767101 159 V 2.435884 3.868838 160 V 2.438786 3.878600 161 V 2.467923 3.905348 162 V 2.477844 3.933219 163 V 2.542222 4.019773 164 V 2.594128 4.087572 165 V 2.614299 4.249820 166 V 2.657411 4.208740 167 V 2.662995 4.129087 168 V 2.693705 4.168695 169 V 2.695744 4.199902 170 V 2.700812 4.188525 171 V 2.748107 4.371860 172 V 2.775743 4.305626 173 V 2.842134 4.448460 174 V 2.868846 4.656442 175 V 2.892061 4.605589 176 V 2.927104 4.640332 177 V 2.974179 4.520277 178 V 3.134754 5.056567 179 V 4.000588 10.710996 180 V 4.173508 10.585919 181 V 4.180435 10.209986 182 V 4.268640 10.215829 183 V 4.300166 10.339452 184 V 4.429501 10.540507 185 V 4.431934 10.746149 186 V 4.564323 10.571618 187 V 4.566278 10.657416 188 V 4.719000 11.136181 189 V 4.982318 11.914984 Total kinetic energy from orbitals= 4.958017472320D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013427892 0.006328553 0.003732623 2 6 0.001116197 0.001552183 -0.004346962 3 6 0.001098952 -0.001552359 -0.004352128 4 6 -0.013461423 -0.006333605 0.003729936 5 1 0.006648406 -0.005513720 0.005096548 6 1 0.006649059 0.005528594 0.005105666 7 6 -0.000474612 -0.002987325 -0.006805350 8 1 -0.000533607 -0.000146549 0.007341871 9 6 -0.000473209 0.002987516 -0.006795032 10 1 -0.000509668 0.000146924 0.007341783 11 1 -0.000198108 0.008768878 -0.001311691 12 1 -0.000204192 -0.008768461 -0.001310051 13 6 0.008725663 -0.008341147 -0.000685244 14 1 -0.005089982 0.001278901 -0.003090415 15 1 -0.001664633 0.000837752 0.002895873 16 6 0.008728685 0.008338252 -0.000692677 17 1 -0.005085770 -0.001278132 -0.003092230 18 1 -0.001660496 -0.000837153 0.002896708 19 6 0.020166573 0.000007019 -0.023233651 20 1 -0.007716511 -0.000001109 -0.001463849 21 1 0.001507573 -0.000010631 0.008218357 22 8 -0.002066463 -0.012048613 0.005408194 23 8 -0.002074542 0.012044233 0.005411721 ------------------------------------------------------------------- Cartesian Forces: Max 0.023233651 RMS 0.006503186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014020105 RMS 0.002963181 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01318 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10226 Eigenvalues --- 0.11379 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20527 0.23537 0.24173 Eigenvalues --- 0.25531 0.25750 0.27094 0.27426 0.28072 Eigenvalues --- 0.30084 0.32902 0.32902 0.33018 0.33021 Eigenvalues --- 0.33193 0.33193 0.33382 0.33382 0.33795 Eigenvalues --- 0.33885 0.35835 0.36037 0.36215 0.36216 Eigenvalues --- 0.38999 0.39090 0.50961 RFO step: Lambda=-7.60754595D-03 EMin= 3.63903929D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03185242 RMS(Int)= 0.00079498 Iteration 2 RMS(Cart)= 0.00076481 RMS(Int)= 0.00031451 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93536 -0.00286 0.00000 -0.01032 -0.01020 2.92516 R2 2.94548 -0.00410 0.00000 -0.01632 -0.01614 2.92934 R3 2.09015 -0.00677 0.00000 -0.02005 -0.02005 2.07010 R4 2.72890 -0.00609 0.00000 -0.01550 -0.01554 2.71336 R5 2.86179 -0.00009 0.00000 -0.00167 -0.00180 2.85998 R6 2.09223 -0.00881 0.00000 -0.02617 -0.02617 2.06606 R7 2.93752 0.00090 0.00000 0.00465 0.00464 2.94216 R8 2.93534 -0.00286 0.00000 -0.01029 -0.01017 2.92516 R9 2.86177 -0.00009 0.00000 -0.00166 -0.00180 2.85998 R10 2.09223 -0.00881 0.00000 -0.02618 -0.02618 2.06606 R11 2.93754 0.00090 0.00000 0.00462 0.00461 2.94215 R12 2.09019 -0.00679 0.00000 -0.02010 -0.02010 2.07010 R13 2.72895 -0.00609 0.00000 -0.01551 -0.01556 2.71340 R14 2.03746 0.00584 0.00000 0.01580 0.01580 2.05326 R15 2.53478 -0.00472 0.00000 -0.01000 -0.01033 2.52445 R16 2.03746 0.00584 0.00000 0.01579 0.01579 2.05326 R17 2.08714 -0.00602 0.00000 -0.01774 -0.01774 2.06940 R18 2.08386 -0.00316 0.00000 -0.00926 -0.00926 2.07460 R19 2.92266 0.00289 0.00000 0.01414 0.01412 2.93678 R20 2.08713 -0.00602 0.00000 -0.01773 -0.01773 2.06940 R21 2.08386 -0.00316 0.00000 -0.00926 -0.00926 2.07460 R22 2.07677 -0.00297 0.00000 -0.00860 -0.00860 2.06818 R23 2.07525 -0.00352 0.00000 -0.01017 -0.01017 2.06508 R24 2.72116 -0.01401 0.00000 -0.03412 -0.03398 2.68718 R25 2.72115 -0.01402 0.00000 -0.03415 -0.03401 2.68714 A1 1.91421 0.00013 0.00000 -0.00343 -0.00353 1.91068 A2 1.95552 -0.00292 0.00000 -0.03966 -0.04110 1.91442 A3 1.94910 0.00291 0.00000 0.03656 0.03646 1.98556 A4 1.99413 -0.00024 0.00000 -0.02965 -0.03096 1.96317 A5 1.83190 -0.00146 0.00000 0.00239 0.00215 1.83405 A6 1.81340 0.00195 0.00000 0.04139 0.04217 1.85557 A7 1.90142 -0.00120 0.00000 0.00081 0.00088 1.90230 A8 1.92719 -0.00051 0.00000 -0.01249 -0.01256 1.91462 A9 1.85044 0.00146 0.00000 0.00683 0.00672 1.85716 A10 1.95859 0.00058 0.00000 0.00290 0.00281 1.96140 A11 1.87223 0.00146 0.00000 0.01389 0.01390 1.88613 A12 1.94974 -0.00169 0.00000 -0.01088 -0.01086 1.93889 A13 1.90140 -0.00120 0.00000 0.00087 0.00094 1.90234 A14 1.92714 -0.00051 0.00000 -0.01245 -0.01252 1.91462 A15 1.85042 0.00146 0.00000 0.00685 0.00674 1.85715 A16 1.95859 0.00058 0.00000 0.00290 0.00281 1.96140 A17 1.87226 0.00145 0.00000 0.01382 0.01383 1.88609 A18 1.94980 -0.00170 0.00000 -0.01093 -0.01091 1.93889 A19 1.91425 0.00012 0.00000 -0.00346 -0.00357 1.91068 A20 1.99423 -0.00024 0.00000 -0.02973 -0.03105 1.96318 A21 1.83182 -0.00145 0.00000 0.00248 0.00224 1.83406 A22 1.95552 -0.00291 0.00000 -0.03965 -0.04110 1.91442 A23 1.94910 0.00291 0.00000 0.03658 0.03647 1.98558 A24 1.81334 0.00194 0.00000 0.04142 0.04220 1.85554 A25 2.07704 0.00461 0.00000 0.03020 0.03018 2.10721 A26 2.00108 -0.00010 0.00000 -0.00593 -0.00590 1.99518 A27 2.20507 -0.00452 0.00000 -0.02426 -0.02428 2.18079 A28 2.00110 -0.00010 0.00000 -0.00595 -0.00591 1.99518 A29 2.07705 0.00461 0.00000 0.03019 0.03017 2.10722 A30 2.20504 -0.00451 0.00000 -0.02424 -0.02426 2.18078 A31 1.90657 0.00021 0.00000 0.00162 0.00168 1.90824 A32 1.92607 -0.00037 0.00000 -0.01056 -0.01060 1.91547 A33 1.91809 -0.00159 0.00000 -0.01077 -0.01078 1.90730 A34 1.85318 -0.00005 0.00000 0.00521 0.00517 1.85835 A35 1.92452 0.00121 0.00000 0.01304 0.01299 1.93751 A36 1.93437 0.00067 0.00000 0.00212 0.00201 1.93638 A37 1.91810 -0.00160 0.00000 -0.01080 -0.01081 1.90729 A38 1.90654 0.00021 0.00000 0.00167 0.00172 1.90826 A39 1.92605 -0.00036 0.00000 -0.01054 -0.01059 1.91546 A40 1.92452 0.00121 0.00000 0.01306 0.01301 1.93752 A41 1.93437 0.00067 0.00000 0.00211 0.00199 1.93636 A42 1.85321 -0.00006 0.00000 0.00518 0.00514 1.85835 A43 2.02510 -0.00735 0.00000 -0.07059 -0.07058 1.95452 A44 1.91529 0.00087 0.00000 0.00911 0.00882 1.92411 A45 1.91531 0.00087 0.00000 0.00908 0.00880 1.92411 A46 1.87261 0.00103 0.00000 0.01714 0.01647 1.88908 A47 1.87274 0.00101 0.00000 0.01699 0.01632 1.88906 A48 1.85481 0.00460 0.00000 0.02643 0.02611 1.88092 A49 1.90011 -0.00074 0.00000 -0.01068 -0.01044 1.88967 A50 1.90013 -0.00075 0.00000 -0.01071 -0.01048 1.88965 D1 -0.93844 -0.00087 0.00000 -0.00927 -0.00922 -0.94767 D2 -3.09687 -0.00044 0.00000 -0.00521 -0.00509 -3.10196 D3 1.07147 0.00100 0.00000 0.01075 0.01090 1.08237 D4 3.11096 0.00159 0.00000 0.06329 0.06264 -3.10959 D5 0.95254 0.00202 0.00000 0.06734 0.06677 1.01931 D6 -1.16231 0.00346 0.00000 0.08331 0.08276 -1.07955 D7 1.08476 -0.00086 0.00000 0.01317 0.01330 1.09806 D8 -1.07366 -0.00043 0.00000 0.01722 0.01743 -1.05623 D9 3.09467 0.00101 0.00000 0.03318 0.03342 3.12810 D10 0.00013 0.00000 0.00000 -0.00008 -0.00007 0.00006 D11 -2.21213 0.00401 0.00000 0.07951 0.07916 -2.13297 D12 2.09631 0.00268 0.00000 0.04274 0.04261 2.13891 D13 2.21230 -0.00401 0.00000 -0.07957 -0.07922 2.13308 D14 0.00004 0.00000 0.00000 0.00002 0.00002 0.00005 D15 -1.97472 -0.00133 0.00000 -0.03675 -0.03654 -2.01125 D16 -2.09606 -0.00268 0.00000 -0.04284 -0.04271 -2.13877 D17 1.97486 0.00133 0.00000 0.03674 0.03652 2.01139 D18 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D19 -1.81324 -0.00154 0.00000 -0.03101 -0.03112 -1.84436 D20 0.25963 -0.00073 0.00000 -0.01455 -0.01428 0.24534 D21 2.35884 -0.00077 0.00000 -0.02809 -0.02885 2.32999 D22 -2.15237 0.00089 0.00000 0.00602 0.00605 -2.14632 D23 0.98923 0.00083 0.00000 0.00824 0.00827 0.99750 D24 -0.01273 -0.00022 0.00000 -0.00733 -0.00741 -0.02014 D25 3.12888 -0.00028 0.00000 -0.00512 -0.00519 3.12368 D26 2.13503 -0.00097 0.00000 -0.00955 -0.00959 2.12544 D27 -1.00655 -0.00103 0.00000 -0.00733 -0.00738 -1.01392 D28 -1.07417 0.00015 0.00000 -0.00581 -0.00603 -1.08020 D29 3.09548 -0.00047 0.00000 -0.01622 -0.01637 3.07911 D30 1.06431 -0.00032 0.00000 -0.01743 -0.01752 1.04679 D31 0.95555 0.00017 0.00000 0.00504 0.00509 0.96065 D32 -1.15799 -0.00045 0.00000 -0.00537 -0.00524 -1.16323 D33 3.09403 -0.00030 0.00000 -0.00657 -0.00639 3.08764 D34 3.10877 0.00081 0.00000 0.01124 0.01111 3.11988 D35 0.99523 0.00019 0.00000 0.00082 0.00077 0.99600 D36 -1.03594 0.00034 0.00000 -0.00038 -0.00038 -1.03632 D37 0.93829 0.00087 0.00000 0.00932 0.00928 0.94757 D38 -3.11096 -0.00160 0.00000 -0.06337 -0.06272 3.10951 D39 -1.08484 0.00085 0.00000 -0.01320 -0.01333 -1.09818 D40 3.09667 0.00045 0.00000 0.00534 0.00522 3.10189 D41 -0.95258 -0.00202 0.00000 -0.06735 -0.06678 -1.01936 D42 1.07353 0.00043 0.00000 -0.01718 -0.01739 1.05614 D43 -1.07164 -0.00099 0.00000 -0.01065 -0.01080 -1.08244 D44 1.16230 -0.00346 0.00000 -0.08334 -0.08280 1.07950 D45 -3.09477 -0.00101 0.00000 -0.03318 -0.03342 -3.12819 D46 -0.98947 -0.00083 0.00000 -0.00794 -0.00797 -0.99744 D47 2.15191 -0.00088 0.00000 -0.00573 -0.00576 2.14614 D48 -3.12904 0.00028 0.00000 0.00532 0.00539 -3.12365 D49 0.01234 0.00022 0.00000 0.00753 0.00760 0.01994 D50 1.00629 0.00104 0.00000 0.00764 0.00769 1.01398 D51 -2.13552 0.00098 0.00000 0.00985 0.00990 -2.12562 D52 -3.09558 0.00048 0.00000 0.01625 0.01639 -3.07919 D53 -1.06443 0.00032 0.00000 0.01745 0.01755 -1.04688 D54 1.07405 -0.00015 0.00000 0.00587 0.00609 1.08014 D55 1.15790 0.00045 0.00000 0.00535 0.00522 1.16312 D56 -3.09413 0.00030 0.00000 0.00655 0.00637 -3.08775 D57 -0.95565 -0.00017 0.00000 -0.00503 -0.00508 -0.96073 D58 -0.99537 -0.00019 0.00000 -0.00077 -0.00072 -0.99609 D59 1.03578 -0.00034 0.00000 0.00044 0.00044 1.03622 D60 -3.10892 -0.00081 0.00000 -0.01115 -0.01102 -3.11994 D61 -0.25981 0.00074 0.00000 0.01461 0.01434 -0.24548 D62 1.81305 0.00154 0.00000 0.03108 0.03119 1.84423 D63 -2.35908 0.00077 0.00000 0.02819 0.02895 -2.33013 D64 0.00020 -0.00001 0.00000 -0.00023 -0.00023 -0.00003 D65 -3.14115 0.00005 0.00000 -0.00264 -0.00255 3.13948 D66 -3.14138 -0.00007 0.00000 0.00218 0.00209 -3.13929 D67 0.00045 -0.00001 0.00000 -0.00023 -0.00023 0.00022 D68 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00005 D69 2.10281 0.00000 0.00000 0.00342 0.00336 2.10617 D70 -2.13345 0.00110 0.00000 0.01917 0.01916 -2.11429 D71 -2.10263 0.00000 0.00000 -0.00347 -0.00341 -2.10603 D72 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D73 2.04700 0.00109 0.00000 0.01575 0.01580 2.06280 D74 2.13366 -0.00110 0.00000 -0.01925 -0.01924 2.11443 D75 -2.04681 -0.00109 0.00000 -0.01578 -0.01583 -2.06265 D76 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D77 1.64345 0.00378 0.00000 0.04778 0.04795 1.69140 D78 -2.42543 -0.00413 0.00000 -0.02276 -0.02317 -2.44860 D79 -0.42633 -0.00031 0.00000 0.01719 0.01703 -0.40930 D80 -1.64335 -0.00379 0.00000 -0.04783 -0.04800 -1.69135 D81 2.42542 0.00414 0.00000 0.02284 0.02324 2.44866 D82 0.42641 0.00031 0.00000 -0.01723 -0.01706 0.40935 Item Value Threshold Converged? Maximum Force 0.014020 0.000450 NO RMS Force 0.002963 0.000300 NO Maximum Displacement 0.176960 0.001800 NO RMS Displacement 0.031893 0.001200 NO Predicted change in Energy=-4.143179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435192 0.775039 -0.769078 2 6 0 0.729524 1.291114 0.110229 3 6 0 0.729413 -1.291114 0.110470 4 6 0 -0.435229 -0.775101 -0.768976 5 1 0 -0.349790 1.193847 -1.777698 6 1 0 -0.349792 -1.194063 -1.777528 7 6 0 0.622116 0.668072 1.485283 8 1 0 0.554861 1.290590 2.373263 9 6 0 0.622079 -0.667808 1.485407 10 1 0 0.554592 -1.290152 2.373492 11 1 0 0.708425 -2.383649 0.145905 12 1 0 0.708634 2.383658 0.145465 13 6 0 2.041514 -0.777155 -0.551528 14 1 0 2.903103 -1.169756 -0.001321 15 1 0 2.119698 -1.169745 -1.573774 16 6 0 2.041564 0.776922 -0.551718 17 1 0 2.903216 1.169614 -0.001675 18 1 0 2.119693 1.169245 -1.574072 19 6 0 -2.343211 0.000052 0.290528 20 1 0 -2.200468 0.000066 1.375611 21 1 0 -3.401236 0.000081 0.017068 22 8 0 -1.734602 1.148742 -0.285817 23 8 0 -1.734709 -1.148695 -0.285765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547927 0.000000 3 C 2.529604 2.582228 0.000000 4 C 1.550140 2.529604 1.547929 0.000000 5 H 1.095449 2.176844 3.302255 2.213951 0.000000 6 H 2.213962 3.302220 2.176841 1.095448 2.387910 7 C 2.492286 1.513437 2.395836 2.877918 3.445009 8 H 3.334712 2.269765 3.437426 3.888576 4.249498 9 C 2.877904 2.395837 1.513434 2.492319 3.880483 10 H 3.888501 3.437426 2.269765 3.334686 4.921437 11 H 3.481719 3.674997 1.093311 2.175403 4.197445 12 H 2.175404 1.093311 3.674997 3.481721 2.496892 13 C 2.930991 2.537120 1.556921 2.486271 3.332668 14 H 3.939022 3.285235 2.179943 3.448116 4.395844 15 H 3.310164 3.290027 2.187305 2.707600 3.424401 16 C 2.486276 1.556925 2.537125 2.930952 2.719453 17 H 3.448125 2.179959 3.285297 3.939020 3.706331 18 H 2.707555 2.187303 3.289974 3.310029 2.477986 19 C 2.316011 3.337822 3.337747 2.315990 3.110698 20 H 2.883830 3.442797 3.442664 2.883784 3.846230 21 H 3.164806 4.328813 4.328761 3.164801 3.735985 22 O 1.435848 2.499808 3.490174 2.371284 2.036038 23 O 2.371305 3.490262 2.499837 1.435867 3.103445 6 7 8 9 10 6 H 0.000000 7 C 3.880475 0.000000 8 H 4.921480 1.086536 0.000000 9 C 3.445029 1.335880 2.151309 0.000000 10 H 4.249484 2.151306 2.580742 1.086537 0.000000 11 H 2.496905 3.333824 4.299388 2.178492 2.486271 12 H 4.197410 2.178493 2.486268 3.333824 4.299386 13 C 2.719418 2.872624 3.878158 2.485127 3.321121 14 H 3.706322 3.284890 4.148035 2.768643 3.342116 15 H 2.478000 3.870162 4.907247 3.442876 4.247937 16 C 3.332563 2.485166 3.321092 2.872640 3.878239 17 H 4.395757 2.768755 3.342117 3.284984 4.148241 18 H 3.424175 3.442901 4.247927 3.870146 4.907285 19 C 3.110706 3.266016 3.795009 3.265994 3.794816 20 H 3.846197 2.902627 3.201968 2.902565 3.201685 21 H 3.736023 4.334654 4.782025 4.334646 4.781842 22 O 3.103488 2.986965 3.511762 3.462807 4.273236 23 O 2.036028 3.462929 4.273485 2.987098 3.511774 11 12 13 14 15 11 H 0.000000 12 H 4.767307 0.000000 13 C 2.200991 3.500444 0.000000 14 H 2.512334 4.178994 1.095079 0.000000 15 H 2.534275 4.192083 1.097829 1.756796 0.000000 16 C 3.500449 2.200992 1.554077 2.198804 2.200050 17 H 4.179062 2.512319 2.198812 2.339370 2.925405 18 H 4.192023 2.534304 2.200041 2.925440 2.338990 19 C 3.874975 3.875098 4.531989 5.383070 4.976104 20 H 3.956758 3.956974 4.723595 5.413951 5.360146 21 H 4.752692 4.752784 5.527289 6.411984 5.863444 22 O 4.316544 2.771358 4.247203 5.192752 4.678658 23 O 2.771346 4.316643 3.803753 4.646574 4.063972 16 17 18 19 20 16 C 0.000000 17 H 1.095079 0.000000 18 H 1.097830 1.756798 0.000000 19 C 4.532015 5.383146 4.976069 0.000000 20 H 4.723657 5.414089 5.360169 1.094431 0.000000 21 H 5.527302 6.412041 5.863389 1.092793 1.813141 22 O 3.803733 4.646561 4.063941 1.421995 2.072880 23 O 4.247231 5.192843 4.678568 1.421974 2.072862 21 22 23 21 H 0.000000 22 O 2.046663 0.000000 23 O 2.046633 2.297437 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439063 -0.775062 -0.768912 2 6 0 -0.730706 -1.291116 0.103675 3 6 0 -0.730627 1.291112 0.103813 4 6 0 0.439080 0.775079 -0.768872 5 1 0 0.359492 -1.193911 -1.777992 6 1 0 0.359463 1.193999 -1.777918 7 6 0 -0.631248 -0.668017 1.479302 8 1 0 -0.569113 -1.290499 2.367680 9 6 0 -0.631227 0.667863 1.479372 10 1 0 -0.568878 1.290244 2.367807 11 1 0 -0.709858 2.383649 0.139325 12 1 0 -0.710005 -2.383658 0.139075 13 6 0 -2.038877 0.777110 -0.565730 14 1 0 -2.903634 1.169722 -0.020524 15 1 0 -2.111161 1.169658 -1.588427 16 6 0 -2.038907 -0.776967 -0.565858 17 1 0 -2.903716 -1.169647 -0.020785 18 1 0 -2.111126 -1.169332 -1.588631 19 6 0 2.340922 -0.000008 0.301664 20 1 0 2.191915 0.000019 1.385904 21 1 0 3.400508 -0.000035 0.034318 22 8 0 1.735665 -1.148729 -0.278140 23 8 0 1.735744 1.148708 -0.278180 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391221 1.1590992 1.0567622 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 674.1566000855 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= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000018 0.003041 -0.000004 Ang= 0.35 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=164757868. 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) = -500.585293087 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 -0.005340312 0.002333138 0.001612992 2 6 0.000119994 0.000415057 0.000883470 3 6 0.000120029 -0.000414981 0.000882100 4 6 -0.005344138 -0.002340273 0.001615735 5 1 0.001182528 -0.000412340 -0.000780511 6 1 0.001183734 0.000413148 -0.000780502 7 6 -0.000030059 0.003886167 -0.001279123 8 1 -0.000095473 -0.001080847 0.000857842 9 6 -0.000053827 -0.003885086 -0.001277478 10 1 -0.000085315 0.001080599 0.000857954 11 1 0.000088065 -0.000379456 -0.000026054 12 1 0.000087581 0.000379285 -0.000026148 13 6 0.000742434 -0.001044926 -0.000619983 14 1 -0.000690815 0.000212019 0.000185957 15 1 -0.000557022 0.000227143 0.000032195 16 6 0.000738096 0.001042824 -0.000620044 17 1 -0.000691143 -0.000212453 0.000186489 18 1 -0.000556909 -0.000225982 0.000033340 19 6 0.007249294 0.000003316 -0.008441209 20 1 -0.002038847 0.000001960 0.002531890 21 1 -0.002181962 0.000001917 0.002028611 22 8 0.003068994 -0.005468157 0.001074513 23 8 0.003085075 0.005467929 0.001067963 ------------------------------------------------------------------- Cartesian Forces: Max 0.008441209 RMS 0.002243391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005051418 RMS 0.000915637 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3554D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01313 0.01619 Eigenvalues --- 0.01864 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08342 Eigenvalues --- 0.08369 0.08824 0.09280 0.09749 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15458 0.16000 Eigenvalues --- 0.16860 0.18496 0.20632 0.23436 0.24215 Eigenvalues --- 0.25527 0.25743 0.27026 0.27414 0.28049 Eigenvalues --- 0.30101 0.31994 0.32902 0.32977 0.33020 Eigenvalues --- 0.33184 0.33193 0.33360 0.33382 0.33848 Eigenvalues --- 0.34377 0.34769 0.35895 0.36215 0.36248 Eigenvalues --- 0.38953 0.39033 0.51774 RFO step: Lambda=-5.06734026D-04 EMin= 3.65845766D-03 Quartic linear search produced a step of 0.17046. Iteration 1 RMS(Cart)= 0.00721336 RMS(Int)= 0.00008178 Iteration 2 RMS(Cart)= 0.00005037 RMS(Int)= 0.00006316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92516 -0.00014 -0.00174 0.00078 -0.00094 2.92422 R2 2.92934 0.00011 -0.00275 0.00526 0.00251 2.93185 R3 2.07010 0.00065 -0.00342 0.00444 0.00102 2.07112 R4 2.71336 -0.00504 -0.00265 -0.01307 -0.01574 2.69762 R5 2.85998 -0.00047 -0.00031 -0.00168 -0.00202 2.85797 R6 2.06606 0.00038 -0.00446 0.00412 -0.00034 2.06572 R7 2.94216 -0.00008 0.00079 -0.00105 -0.00026 2.94190 R8 2.92516 -0.00014 -0.00173 0.00077 -0.00095 2.92421 R9 2.85998 -0.00047 -0.00031 -0.00168 -0.00201 2.85797 R10 2.06606 0.00038 -0.00446 0.00412 -0.00034 2.06572 R11 2.94215 -0.00008 0.00079 -0.00103 -0.00024 2.94191 R12 2.07010 0.00065 -0.00343 0.00444 0.00102 2.07112 R13 2.71340 -0.00505 -0.00265 -0.01310 -0.01577 2.69763 R14 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R15 2.52445 0.00256 -0.00176 0.00621 0.00439 2.52884 R16 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R17 2.06940 -0.00053 -0.00302 0.00003 -0.00300 2.06640 R18 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R19 2.93678 0.00115 0.00241 0.00264 0.00505 2.94183 R20 2.06940 -0.00053 -0.00302 0.00003 -0.00300 2.06640 R21 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R22 2.06818 0.00225 -0.00147 0.00868 0.00722 2.07539 R23 2.06508 0.00160 -0.00173 0.00661 0.00488 2.06996 R24 2.68718 -0.00399 -0.00579 -0.00938 -0.01513 2.67205 R25 2.68714 -0.00398 -0.00580 -0.00935 -0.01510 2.67204 A1 1.91068 0.00037 -0.00060 0.00247 0.00185 1.91253 A2 1.91442 -0.00037 -0.00701 0.00029 -0.00699 1.90743 A3 1.98556 0.00006 0.00622 -0.00598 0.00023 1.98579 A4 1.96317 -0.00019 -0.00528 -0.00187 -0.00739 1.95578 A5 1.83405 -0.00065 0.00037 -0.00263 -0.00232 1.83173 A6 1.85557 0.00078 0.00719 0.00752 0.01486 1.87043 A7 1.90230 -0.00002 0.00015 -0.00147 -0.00131 1.90099 A8 1.91462 0.00035 -0.00214 0.00410 0.00195 1.91657 A9 1.85716 -0.00084 0.00115 -0.00788 -0.00675 1.85040 A10 1.96140 -0.00001 0.00048 0.00272 0.00318 1.96458 A11 1.88613 0.00029 0.00237 0.00009 0.00245 1.88858 A12 1.93889 0.00019 -0.00185 0.00173 -0.00011 1.93877 A13 1.90234 -0.00003 0.00016 -0.00151 -0.00133 1.90100 A14 1.91462 0.00035 -0.00213 0.00411 0.00195 1.91658 A15 1.85715 -0.00084 0.00115 -0.00788 -0.00675 1.85040 A16 1.96140 -0.00001 0.00048 0.00272 0.00318 1.96458 A17 1.88609 0.00029 0.00236 0.00013 0.00248 1.88857 A18 1.93889 0.00019 -0.00186 0.00173 -0.00012 1.93877 A19 1.91068 0.00037 -0.00061 0.00247 0.00185 1.91252 A20 1.96318 -0.00019 -0.00529 -0.00186 -0.00739 1.95579 A21 1.83406 -0.00065 0.00038 -0.00267 -0.00235 1.83171 A22 1.91442 -0.00037 -0.00701 0.00029 -0.00699 1.90743 A23 1.98558 0.00006 0.00622 -0.00598 0.00023 1.98581 A24 1.85554 0.00078 0.00719 0.00754 0.01489 1.87043 A25 2.10721 0.00143 0.00514 0.00590 0.01104 2.11825 A26 1.99518 -0.00003 -0.00101 0.00279 0.00179 1.99697 A27 2.18079 -0.00140 -0.00414 -0.00869 -0.01283 2.16796 A28 1.99518 -0.00003 -0.00101 0.00279 0.00179 1.99697 A29 2.10722 0.00143 0.00514 0.00589 0.01103 2.11825 A30 2.18078 -0.00140 -0.00414 -0.00868 -0.01282 2.16796 A31 1.90824 -0.00025 0.00029 -0.00366 -0.00337 1.90488 A32 1.91547 -0.00019 -0.00181 -0.00207 -0.00389 1.91158 A33 1.90730 0.00017 -0.00184 0.00314 0.00129 1.90859 A34 1.85835 0.00031 0.00088 0.00499 0.00586 1.86420 A35 1.93751 -0.00001 0.00221 -0.00102 0.00119 1.93870 A36 1.93638 -0.00003 0.00034 -0.00148 -0.00116 1.93522 A37 1.90729 0.00017 -0.00184 0.00314 0.00129 1.90859 A38 1.90826 -0.00025 0.00029 -0.00367 -0.00337 1.90489 A39 1.91546 -0.00020 -0.00181 -0.00208 -0.00389 1.91157 A40 1.93752 -0.00001 0.00222 -0.00103 0.00118 1.93870 A41 1.93636 -0.00003 0.00034 -0.00146 -0.00114 1.93522 A42 1.85835 0.00031 0.00088 0.00499 0.00585 1.86420 A43 1.95452 -0.00240 -0.01203 -0.01941 -0.03143 1.92310 A44 1.92411 0.00046 0.00150 0.00390 0.00531 1.92942 A45 1.92411 0.00046 0.00150 0.00393 0.00534 1.92945 A46 1.88908 0.00062 0.00281 0.00624 0.00886 1.89794 A47 1.88906 0.00063 0.00278 0.00628 0.00888 1.89794 A48 1.88092 0.00033 0.00445 -0.00020 0.00417 1.88509 A49 1.88967 0.00052 -0.00178 0.00362 0.00190 1.89157 A50 1.88965 0.00053 -0.00179 0.00365 0.00192 1.89157 D1 -0.94767 0.00020 -0.00157 0.00418 0.00262 -0.94505 D2 -3.10196 0.00000 -0.00087 -0.00090 -0.00175 -3.10371 D3 1.08237 0.00008 0.00186 -0.00062 0.00128 1.08364 D4 -3.10959 0.00044 0.01068 0.00468 0.01524 -3.09435 D5 1.01931 0.00024 0.01138 -0.00040 0.01087 1.03018 D6 -1.07955 0.00031 0.01411 -0.00011 0.01389 -1.06566 D7 1.09806 -0.00033 0.00227 -0.00119 0.00109 1.09915 D8 -1.05623 -0.00053 0.00297 -0.00628 -0.00328 -1.05951 D9 3.12810 -0.00046 0.00570 -0.00599 -0.00025 3.12785 D10 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00006 D11 -2.13297 0.00034 0.01349 -0.00086 0.01256 -2.12041 D12 2.13891 -0.00012 0.00726 -0.00736 -0.00011 2.13880 D13 2.13308 -0.00034 -0.01350 0.00087 -0.01256 2.12051 D14 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D15 -2.01125 -0.00045 -0.00623 -0.00649 -0.01267 -2.02393 D16 -2.13877 0.00012 -0.00728 0.00735 0.00009 -2.13868 D17 2.01139 0.00045 0.00623 0.00648 0.01265 2.02404 D18 0.00008 0.00000 -0.00001 -0.00001 -0.00002 0.00006 D19 -1.84436 -0.00018 -0.00531 -0.00003 -0.00535 -1.84970 D20 0.24534 -0.00013 -0.00243 -0.00210 -0.00448 0.24086 D21 2.32999 -0.00029 -0.00492 -0.00196 -0.00702 2.32296 D22 -2.14632 -0.00042 0.00103 -0.00283 -0.00179 -2.14811 D23 0.99750 -0.00044 0.00141 -0.00412 -0.00271 0.99479 D24 -0.02014 0.00000 -0.00126 0.00314 0.00187 -0.01827 D25 3.12368 -0.00003 -0.00089 0.00185 0.00095 3.12463 D26 2.12544 0.00044 -0.00163 0.00718 0.00555 2.13099 D27 -1.01392 0.00041 -0.00126 0.00589 0.00463 -1.00929 D28 -1.08020 0.00006 -0.00103 0.00018 -0.00088 -1.08109 D29 3.07911 0.00012 -0.00279 0.00178 -0.00103 3.07808 D30 1.04679 0.00000 -0.00299 -0.00093 -0.00393 1.04286 D31 0.96065 -0.00027 0.00087 -0.00554 -0.00467 0.95598 D32 -1.16323 -0.00020 -0.00089 -0.00395 -0.00482 -1.16805 D33 3.08764 -0.00032 -0.00109 -0.00666 -0.00772 3.07992 D34 3.11988 0.00004 0.00189 -0.00094 0.00092 3.12080 D35 0.99600 0.00010 0.00013 0.00066 0.00078 0.99678 D36 -1.03632 -0.00001 -0.00006 -0.00206 -0.00213 -1.03844 D37 0.94757 -0.00020 0.00158 -0.00417 -0.00259 0.94498 D38 3.10951 -0.00044 -0.01069 -0.00465 -0.01522 3.09429 D39 -1.09818 0.00033 -0.00227 0.00125 -0.00103 -1.09921 D40 3.10189 0.00000 0.00089 0.00089 0.00176 3.10365 D41 -1.01936 -0.00024 -0.01138 0.00041 -0.01087 -1.03022 D42 1.05614 0.00053 -0.00296 0.00631 0.00332 1.05946 D43 -1.08244 -0.00008 -0.00184 0.00061 -0.00127 -1.08371 D44 1.07950 -0.00031 -0.01411 0.00012 -0.01389 1.06560 D45 -3.12819 0.00046 -0.00570 0.00602 0.00029 -3.12790 D46 -0.99744 0.00044 -0.00136 0.00396 0.00260 -0.99483 D47 2.14614 0.00042 -0.00098 0.00294 0.00195 2.14809 D48 -3.12365 0.00002 0.00092 -0.00198 -0.00105 -3.12469 D49 0.01994 0.00000 0.00130 -0.00301 -0.00170 0.01824 D50 1.01398 -0.00041 0.00131 -0.00605 -0.00474 1.00925 D51 -2.12562 -0.00043 0.00169 -0.00708 -0.00539 -2.13101 D52 -3.07919 -0.00012 0.00279 -0.00177 0.00105 -3.07814 D53 -1.04688 0.00000 0.00299 0.00095 0.00396 -1.04292 D54 1.08014 -0.00006 0.00104 -0.00019 0.00089 1.08103 D55 1.16312 0.00020 0.00089 0.00398 0.00485 1.16798 D56 -3.08775 0.00032 0.00109 0.00671 0.00777 -3.07999 D57 -0.96073 0.00027 -0.00087 0.00556 0.00469 -0.95604 D58 -0.99609 -0.00010 -0.00012 -0.00064 -0.00075 -0.99684 D59 1.03622 0.00001 0.00007 0.00208 0.00216 1.03838 D60 -3.11994 -0.00004 -0.00188 0.00094 -0.00091 -3.12086 D61 -0.24548 0.00013 0.00244 0.00212 0.00451 -0.24096 D62 1.84423 0.00018 0.00532 0.00003 0.00536 1.84959 D63 -2.33013 0.00029 0.00493 0.00198 0.00706 -2.32307 D64 -0.00003 0.00000 -0.00004 0.00011 0.00007 0.00004 D65 3.13948 0.00003 -0.00044 0.00121 0.00078 3.14026 D66 -3.13929 -0.00003 0.00036 -0.00127 -0.00092 -3.14020 D67 0.00022 0.00000 -0.00004 -0.00017 -0.00021 0.00001 D68 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00005 D69 2.10617 -0.00021 0.00057 -0.00316 -0.00260 2.10356 D70 -2.11429 0.00015 0.00327 0.00146 0.00473 -2.10957 D71 -2.10603 0.00021 -0.00058 0.00316 0.00259 -2.10344 D72 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D73 2.06280 0.00036 0.00269 0.00462 0.00732 2.07012 D74 2.11443 -0.00015 -0.00328 -0.00146 -0.00474 2.10969 D75 -2.06265 -0.00036 -0.00270 -0.00464 -0.00734 -2.06999 D76 0.00008 0.00000 -0.00001 -0.00001 -0.00001 0.00007 D77 1.69140 0.00109 0.00817 0.01036 0.01859 1.70999 D78 -2.44860 -0.00119 -0.00395 -0.00716 -0.01123 -2.45983 D79 -0.40930 0.00005 0.00290 0.00341 0.00629 -0.40301 D80 -1.69135 -0.00108 -0.00818 -0.01034 -0.01858 -1.70993 D81 2.44866 0.00119 0.00396 0.00713 0.01121 2.45987 D82 0.40935 -0.00005 -0.00291 -0.00341 -0.00630 0.40305 Item Value Threshold Converged? Maximum Force 0.005051 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029330 0.001800 NO RMS Displacement 0.007227 0.001200 NO Predicted change in Energy=-3.570148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433562 0.775689 -0.765867 2 6 0 0.729253 1.294298 0.113594 3 6 0 0.729147 -1.294311 0.113833 4 6 0 -0.433596 -0.775777 -0.765762 5 1 0 -0.334272 1.187212 -1.776800 6 1 0 -0.334271 -1.187451 -1.776627 7 6 0 0.622156 0.669226 1.486576 8 1 0 0.553507 1.280658 2.382957 9 6 0 0.622071 -0.668976 1.486697 10 1 0 0.553335 -1.280236 2.383189 11 1 0 0.709319 -2.386732 0.147837 12 1 0 0.709501 2.386727 0.147400 13 6 0 2.036903 -0.778491 -0.554977 14 1 0 2.898430 -1.171734 -0.008299 15 1 0 2.104637 -1.169679 -1.577871 16 6 0 2.036945 0.778258 -0.555161 17 1 0 2.898529 1.171585 -0.008632 18 1 0 2.104633 1.169202 -1.578152 19 6 0 -2.334307 0.000067 0.280843 20 1 0 -2.212974 0.000117 1.372370 21 1 0 -3.397869 0.000101 0.018771 22 8 0 -1.726612 1.144021 -0.286113 23 8 0 -1.726700 -1.143968 -0.286037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547432 0.000000 3 C 2.531928 2.588609 0.000000 4 C 1.551467 2.531936 1.547428 0.000000 5 H 1.095990 2.171668 3.295953 2.210291 0.000000 6 H 2.210297 3.295921 2.171661 1.095987 2.374663 7 C 2.489854 1.512370 2.398197 2.876747 3.439867 8 H 3.338322 2.276199 3.436603 3.888153 4.254464 9 C 2.876711 2.398196 1.512371 2.489862 3.874331 10 H 3.888103 3.436602 2.276200 3.338323 4.917484 11 H 3.484528 3.681243 1.093130 2.176256 4.191227 12 H 2.176256 1.093130 3.681243 3.484533 2.496166 13 C 2.926285 2.540352 1.556792 2.479475 3.313504 14 H 3.933006 3.286564 2.176174 3.439903 4.375224 15 H 3.299434 3.289973 2.183889 2.693939 3.397468 16 C 2.479477 1.556789 2.540360 2.926252 2.698577 17 H 3.439908 2.176180 3.286619 3.933005 3.684789 18 H 2.693899 2.183878 3.289935 3.299322 2.447048 19 C 2.304350 3.329926 3.329873 2.304348 3.105374 20 H 2.887885 3.451973 3.451888 2.887872 3.854346 21 H 3.162959 4.326323 4.326291 3.162973 3.744186 22 O 1.427520 2.492714 3.483701 2.363807 2.040251 23 O 2.363795 3.483755 2.492725 1.427522 3.097681 6 7 8 9 10 6 H 0.000000 7 C 3.874338 0.000000 8 H 4.917504 1.087226 0.000000 9 C 3.439868 1.338202 2.146871 0.000000 10 H 4.254470 2.146871 2.560894 1.087226 0.000000 11 H 2.496180 3.337469 4.297648 2.179643 2.499092 12 H 4.191191 2.179640 2.499088 3.337466 4.297645 13 C 2.698544 2.874949 3.882269 2.486398 3.329496 14 H 3.684778 3.287128 4.151023 2.769402 3.351188 15 H 2.447058 3.869129 4.909004 3.440972 4.255439 16 C 3.313405 2.486405 3.329495 2.874985 3.882319 17 H 4.375140 2.769456 3.351228 3.287239 4.151166 18 H 3.397273 3.440969 4.255443 3.869133 4.909022 19 C 3.105403 3.262245 3.794505 3.262189 3.794405 20 H 3.854351 2.915255 3.211618 2.915173 3.211467 21 H 3.744244 4.331603 4.779390 4.331557 4.779304 22 O 3.097742 2.980700 3.513055 3.456318 4.266188 23 O 2.040247 3.456436 4.266343 2.980760 3.513103 11 12 13 14 15 11 H 0.000000 12 H 4.773458 0.000000 13 C 2.200651 3.503417 0.000000 14 H 2.508547 4.180705 1.093494 0.000000 15 H 2.531047 4.191776 1.097237 1.758883 0.000000 16 C 3.503420 2.200653 1.556748 2.200837 2.201130 17 H 4.180759 2.508537 2.200839 2.343320 2.928189 18 H 4.191731 2.531064 2.201132 2.928231 2.338881 19 C 3.870162 3.870236 4.517989 5.370127 4.952510 20 H 3.966903 3.967029 4.730998 5.422724 5.358555 21 H 4.752117 4.752159 5.520157 6.404476 5.847668 22 O 4.311414 2.768917 4.234665 5.179858 4.658360 23 O 2.768916 4.311467 3.790858 4.633545 4.043346 16 17 18 19 20 16 C 0.000000 17 H 1.093493 0.000000 18 H 1.097237 1.758882 0.000000 19 C 4.518001 5.370180 4.952467 0.000000 20 H 4.731035 5.422819 5.358551 1.098250 0.000000 21 H 5.520157 6.404511 5.847605 1.095374 1.798946 22 O 3.790849 4.633540 4.043320 1.413989 2.072590 23 O 4.234667 5.179912 4.658265 1.413985 2.072608 21 22 23 21 H 0.000000 22 O 2.048074 0.000000 23 O 2.048074 2.287989 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438987 -0.775714 -0.765567 2 6 0 -0.728938 -1.294307 0.107106 3 6 0 -0.728884 1.294302 0.107229 4 6 0 0.438989 0.775753 -0.765532 5 1 0 0.345615 -1.187283 -1.777045 6 1 0 0.345566 1.187379 -1.776978 7 6 0 -0.629879 -0.669171 1.480662 8 1 0 -0.566458 -1.280561 2.377457 9 6 0 -0.629822 0.669031 1.480724 10 1 0 -0.566338 1.280333 2.377575 11 1 0 -0.709277 2.386725 0.141300 12 1 0 -0.709362 -2.386733 0.141076 13 6 0 -2.032699 0.778426 -0.569189 14 1 0 -2.897415 1.171677 -0.027573 15 1 0 -2.094462 1.169567 -1.592479 16 6 0 -2.032710 -0.778322 -0.569304 17 1 0 -2.897465 -1.171643 -0.027802 18 1 0 -2.094410 -1.169314 -1.592655 19 6 0 2.333567 -0.000006 0.292198 20 1 0 2.205856 -0.000010 1.382997 21 1 0 3.398642 -0.000031 0.036347 22 8 0 1.729219 -1.143998 -0.278249 23 8 0 1.729260 1.143991 -0.278274 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388004 1.1641820 1.0614350 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1294082610 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000114 -0.000003 Ang= 0.01 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=164757868. 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) = -500.585670312 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001291565 0.001196707 0.000411242 2 6 0.000285366 -0.000621109 0.000757368 3 6 0.000286138 0.000621359 0.000756903 4 6 -0.001296048 -0.001193432 0.000415173 5 1 -0.000098931 0.000151571 -0.000570260 6 1 -0.000099555 -0.000151684 -0.000571675 7 6 0.000152397 0.001025449 -0.000226894 8 1 -0.000027566 -0.000409531 -0.000180561 9 6 0.000155448 -0.001025645 -0.000226488 10 1 -0.000026171 0.000409425 -0.000180608 11 1 -0.000008589 -0.000483647 0.000035667 12 1 -0.000007970 0.000483586 0.000035407 13 6 -0.000021294 0.000313679 -0.000029868 14 1 0.000458749 0.000082615 0.000174603 15 1 0.000016712 0.000056721 -0.000164169 16 6 -0.000021552 -0.000314216 -0.000029719 17 1 0.000458759 -0.000082563 0.000174873 18 1 0.000017281 -0.000057105 -0.000164355 19 6 -0.000243153 0.000002350 -0.000770519 20 1 -0.000111493 -0.000001721 0.000758187 21 1 -0.000702996 -0.000000830 -0.000119278 22 8 0.001062974 -0.000987592 -0.000143282 23 8 0.001063059 0.000985612 -0.000141748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296048 RMS 0.000527829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836193 RMS 0.000254544 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.77D-04 DEPred=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 8.4853D-01 2.5807D-01 Trust test= 1.06D+00 RLast= 8.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04842 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08302 Eigenvalues --- 0.08388 0.08822 0.09077 0.09865 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14943 0.16000 Eigenvalues --- 0.16847 0.18518 0.20503 0.23417 0.24222 Eigenvalues --- 0.25537 0.25595 0.27288 0.27647 0.28064 Eigenvalues --- 0.30086 0.32570 0.32902 0.33020 0.33093 Eigenvalues --- 0.33182 0.33193 0.33358 0.33382 0.33848 Eigenvalues --- 0.34075 0.35489 0.35888 0.36215 0.36474 Eigenvalues --- 0.37853 0.39044 0.51523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21131819D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07374 -0.07374 Iteration 1 RMS(Cart)= 0.00576458 RMS(Int)= 0.00002425 Iteration 2 RMS(Cart)= 0.00002873 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92422 0.00083 -0.00007 0.00326 0.00319 2.92741 R2 2.93185 0.00063 0.00018 0.00271 0.00289 2.93474 R3 2.07112 0.00057 0.00008 0.00160 0.00167 2.07280 R4 2.69762 -0.00072 -0.00116 -0.00204 -0.00320 2.69442 R5 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R6 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R7 2.94190 0.00045 -0.00002 0.00167 0.00165 2.94355 R8 2.92421 0.00084 -0.00007 0.00327 0.00320 2.92741 R9 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R10 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R11 2.94191 0.00045 -0.00002 0.00166 0.00164 2.94355 R12 2.07112 0.00057 0.00008 0.00160 0.00168 2.07279 R13 2.69763 -0.00072 -0.00116 -0.00204 -0.00320 2.69442 R14 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R15 2.52884 0.00034 0.00032 0.00049 0.00081 2.52965 R16 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R17 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R18 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R19 2.94183 -0.00027 0.00037 -0.00132 -0.00095 2.94088 R20 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R21 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R22 2.07539 0.00074 0.00053 0.00218 0.00271 2.07810 R23 2.06996 0.00071 0.00036 0.00207 0.00243 2.07239 R24 2.67205 -0.00006 -0.00112 -0.00044 -0.00155 2.67050 R25 2.67204 -0.00006 -0.00111 -0.00044 -0.00155 2.67049 A1 1.91253 -0.00016 0.00014 -0.00097 -0.00083 1.91170 A2 1.90743 0.00001 -0.00052 0.00031 -0.00022 1.90722 A3 1.98579 0.00044 0.00002 0.00319 0.00321 1.98900 A4 1.95578 0.00007 -0.00054 -0.00083 -0.00137 1.95441 A5 1.83173 -0.00026 -0.00017 -0.00080 -0.00098 1.83074 A6 1.87043 -0.00010 0.00110 -0.00092 0.00018 1.87061 A7 1.90099 0.00010 -0.00010 0.00041 0.00032 1.90131 A8 1.91657 -0.00010 0.00014 -0.00034 -0.00019 1.91638 A9 1.85040 0.00011 -0.00050 0.00116 0.00065 1.85106 A10 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A11 1.88858 -0.00017 0.00018 -0.00057 -0.00039 1.88819 A12 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A13 1.90100 0.00010 -0.00010 0.00042 0.00032 1.90132 A14 1.91658 -0.00010 0.00014 -0.00034 -0.00019 1.91638 A15 1.85040 0.00011 -0.00050 0.00116 0.00066 1.85106 A16 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A17 1.88857 -0.00017 0.00018 -0.00057 -0.00039 1.88818 A18 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A19 1.91252 -0.00016 0.00014 -0.00096 -0.00082 1.91170 A20 1.95579 0.00007 -0.00054 -0.00084 -0.00138 1.95441 A21 1.83171 -0.00025 -0.00017 -0.00078 -0.00097 1.83074 A22 1.90743 0.00001 -0.00052 0.00030 -0.00022 1.90721 A23 1.98581 0.00044 0.00002 0.00319 0.00321 1.98902 A24 1.87043 -0.00010 0.00110 -0.00093 0.00017 1.87059 A25 2.11825 0.00021 0.00081 0.00181 0.00262 2.12088 A26 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A27 2.16796 -0.00028 -0.00095 -0.00190 -0.00285 2.16511 A28 1.99697 0.00007 0.00013 0.00009 0.00023 1.99720 A29 2.11825 0.00021 0.00081 0.00181 0.00262 2.12087 A30 2.16796 -0.00028 -0.00095 -0.00190 -0.00285 2.16511 A31 1.90488 0.00016 -0.00025 0.00208 0.00183 1.90671 A32 1.91158 0.00001 -0.00029 0.00045 0.00016 1.91174 A33 1.90859 0.00005 0.00010 -0.00004 0.00006 1.90865 A34 1.86420 0.00004 0.00043 0.00049 0.00092 1.86512 A35 1.93870 -0.00022 0.00009 -0.00196 -0.00187 1.93683 A36 1.93522 -0.00003 -0.00009 -0.00094 -0.00103 1.93419 A37 1.90859 0.00005 0.00010 -0.00003 0.00006 1.90865 A38 1.90489 0.00016 -0.00025 0.00208 0.00183 1.90672 A39 1.91157 0.00001 -0.00029 0.00045 0.00016 1.91174 A40 1.93870 -0.00022 0.00009 -0.00196 -0.00187 1.93683 A41 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A42 1.86420 0.00004 0.00043 0.00049 0.00092 1.86512 A43 1.92310 -0.00013 -0.00232 -0.00164 -0.00395 1.91914 A44 1.92942 0.00011 0.00039 0.00010 0.00049 1.92992 A45 1.92945 0.00011 0.00039 0.00007 0.00047 1.92992 A46 1.89794 0.00027 0.00065 0.00134 0.00199 1.89992 A47 1.89794 0.00027 0.00065 0.00132 0.00197 1.89991 A48 1.88509 -0.00062 0.00031 -0.00112 -0.00085 1.88424 A49 1.89157 0.00062 0.00014 0.00440 0.00451 1.89608 A50 1.89157 0.00062 0.00014 0.00440 0.00451 1.89607 D1 -0.94505 0.00005 0.00019 -0.00023 -0.00004 -0.94509 D2 -3.10371 0.00004 -0.00013 0.00016 0.00004 -3.10367 D3 1.08364 -0.00004 0.00009 -0.00008 0.00001 1.08366 D4 -3.09435 0.00006 0.00112 0.00123 0.00235 -3.09200 D5 1.03018 0.00005 0.00080 0.00162 0.00242 1.03260 D6 -1.06566 -0.00003 0.00102 0.00137 0.00240 -1.06326 D7 1.09915 -0.00010 0.00008 0.00010 0.00017 1.09932 D8 -1.05951 -0.00012 -0.00024 0.00049 0.00024 -1.05926 D9 3.12785 -0.00020 -0.00002 0.00024 0.00022 3.12806 D10 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D11 -2.12041 0.00005 0.00093 0.00080 0.00173 -2.11868 D12 2.13880 0.00028 -0.00001 0.00278 0.00277 2.14157 D13 2.12051 -0.00005 -0.00093 -0.00087 -0.00179 2.11872 D14 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00003 D15 -2.02393 0.00023 -0.00093 0.00195 0.00102 -2.02291 D16 -2.13868 -0.00028 0.00001 -0.00284 -0.00283 -2.14152 D17 2.02404 -0.00023 0.00093 -0.00200 -0.00107 2.02298 D18 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D19 -1.84970 0.00005 -0.00039 -0.00745 -0.00785 -1.85755 D20 0.24086 -0.00007 -0.00033 -0.00738 -0.00772 0.23314 D21 2.32296 -0.00017 -0.00052 -0.00918 -0.00971 2.31325 D22 -2.14811 0.00007 -0.00013 0.00222 0.00209 -2.14602 D23 0.99479 0.00008 -0.00020 0.00092 0.00071 0.99550 D24 -0.01827 0.00002 0.00014 0.00184 0.00198 -0.01629 D25 3.12463 0.00003 0.00007 0.00054 0.00061 3.12524 D26 2.13099 -0.00002 0.00041 0.00094 0.00135 2.13235 D27 -1.00929 -0.00001 0.00034 -0.00036 -0.00002 -1.00931 D28 -1.08109 -0.00010 -0.00007 -0.00050 -0.00056 -1.08165 D29 3.07808 0.00004 -0.00008 0.00063 0.00055 3.07863 D30 1.04286 -0.00010 -0.00029 -0.00140 -0.00169 1.04116 D31 0.95598 -0.00001 -0.00034 0.00030 -0.00005 0.95593 D32 -1.16805 0.00012 -0.00036 0.00142 0.00107 -1.16698 D33 3.07992 -0.00001 -0.00057 -0.00061 -0.00118 3.07874 D34 3.12080 -0.00008 0.00007 -0.00068 -0.00061 3.12019 D35 0.99678 0.00006 0.00006 0.00044 0.00050 0.99728 D36 -1.03844 -0.00008 -0.00016 -0.00158 -0.00174 -1.04019 D37 0.94498 -0.00005 -0.00019 0.00027 0.00007 0.94505 D38 3.09429 -0.00007 -0.00112 -0.00120 -0.00232 3.09196 D39 -1.09921 0.00010 -0.00008 -0.00009 -0.00016 -1.09937 D40 3.10365 -0.00004 0.00013 -0.00013 0.00000 3.10365 D41 -1.03022 -0.00005 -0.00080 -0.00160 -0.00240 -1.03262 D42 1.05946 0.00012 0.00024 -0.00048 -0.00023 1.05923 D43 -1.08371 0.00004 -0.00009 0.00013 0.00003 -1.08368 D44 1.06560 0.00003 -0.00102 -0.00135 -0.00237 1.06323 D45 -3.12790 0.00019 0.00002 -0.00023 -0.00020 -3.12810 D46 -0.99483 -0.00008 0.00019 -0.00083 -0.00063 -0.99547 D47 2.14809 -0.00007 0.00014 -0.00219 -0.00205 2.14605 D48 -3.12469 -0.00003 -0.00008 -0.00045 -0.00053 -3.12522 D49 0.01824 -0.00002 -0.00013 -0.00182 -0.00194 0.01629 D50 1.00925 0.00001 -0.00035 0.00045 0.00010 1.00935 D51 -2.13101 0.00002 -0.00040 -0.00091 -0.00131 -2.13233 D52 -3.07814 -0.00004 0.00008 -0.00059 -0.00051 -3.07865 D53 -1.04292 0.00010 0.00029 0.00144 0.00173 -1.04119 D54 1.08103 0.00010 0.00007 0.00054 0.00060 1.08163 D55 1.16798 -0.00012 0.00036 -0.00139 -0.00103 1.16694 D56 -3.07999 0.00001 0.00057 0.00064 0.00121 -3.07878 D57 -0.95604 0.00001 0.00035 -0.00026 0.00008 -0.95596 D58 -0.99684 -0.00006 -0.00006 -0.00041 -0.00046 -0.99731 D59 1.03838 0.00008 0.00016 0.00162 0.00178 1.04016 D60 -3.12086 0.00008 -0.00007 0.00072 0.00065 -3.12021 D61 -0.24096 0.00007 0.00033 0.00742 0.00776 -0.23320 D62 1.84959 -0.00005 0.00040 0.00750 0.00791 1.85750 D63 -2.32307 0.00017 0.00052 0.00923 0.00976 -2.31331 D64 0.00004 0.00000 0.00001 -0.00006 -0.00006 -0.00002 D65 3.14026 -0.00001 0.00006 0.00134 0.00140 -3.14153 D66 -3.14020 0.00001 -0.00007 -0.00141 -0.00148 3.14150 D67 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D68 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00002 D69 2.10356 0.00009 -0.00019 0.00129 0.00110 2.10466 D70 -2.10957 -0.00002 0.00035 0.00003 0.00038 -2.10919 D71 -2.10344 -0.00009 0.00019 -0.00136 -0.00117 -2.10461 D72 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00003 D73 2.07012 -0.00011 0.00054 -0.00129 -0.00075 2.06937 D74 2.10969 0.00002 -0.00035 -0.00010 -0.00045 2.10923 D75 -2.06999 0.00011 -0.00054 0.00122 0.00068 -2.06931 D76 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D77 1.70999 0.00009 0.00137 0.01250 0.01387 1.72386 D78 -2.45983 0.00016 -0.00083 0.01140 0.01057 -2.44926 D79 -0.40301 0.00028 0.00046 0.01307 0.01353 -0.38947 D80 -1.70993 -0.00009 -0.00137 -0.01254 -0.01390 -1.72383 D81 2.45987 -0.00016 0.00083 -0.01141 -0.01058 2.44930 D82 0.40305 -0.00028 -0.00046 -0.01309 -0.01355 0.38950 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045502 0.001800 NO RMS Displacement 0.005764 0.001200 NO Predicted change in Energy=-3.090382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435092 0.776452 -0.761826 2 6 0 0.731710 1.294421 0.115700 3 6 0 0.731618 -1.294437 0.115938 4 6 0 -0.435138 -0.776546 -0.761696 5 1 0 -0.336617 1.186896 -1.774237 6 1 0 -0.336661 -1.187164 -1.774034 7 6 0 0.628333 0.669437 1.487935 8 1 0 0.560649 1.278056 2.385767 9 6 0 0.628298 -0.669194 1.488059 10 1 0 0.560590 -1.277644 2.386005 11 1 0 0.712413 -2.387506 0.150452 12 1 0 0.712578 2.387497 0.150015 13 6 0 2.038485 -0.778240 -0.556335 14 1 0 2.902933 -1.169766 -0.012057 15 1 0 2.103391 -1.168404 -1.579942 16 6 0 2.038533 0.778007 -0.556490 17 1 0 2.903023 1.169590 -0.012318 18 1 0 2.103436 1.167960 -1.580179 19 6 0 -2.342597 0.000083 0.275746 20 1 0 -2.237052 0.000149 1.370353 21 1 0 -3.404558 0.000099 0.002066 22 8 0 -1.726992 1.143007 -0.282646 23 8 0 -1.727078 -1.142949 -0.282506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549120 0.000000 3 C 2.533824 2.588859 0.000000 4 C 1.552998 2.533825 1.549120 0.000000 5 H 1.096876 2.173649 3.297105 2.211346 0.000000 6 H 2.211344 3.297087 2.173643 1.096875 2.374060 7 C 2.490733 1.511397 2.397884 2.877965 3.441026 8 H 3.339230 2.276562 3.434979 3.888382 4.256646 9 C 2.877964 2.397884 1.511397 2.490747 3.875398 10 H 3.888384 3.434979 2.276562 3.339250 4.917982 11 H 3.487069 3.682142 1.093782 2.178091 4.192999 12 H 2.178088 1.093782 3.682142 3.487067 2.498999 13 C 2.928801 2.540712 1.557662 2.482133 3.314537 14 H 3.936030 3.286754 2.178654 3.443733 4.376508 15 H 3.300859 3.289714 2.184869 2.695776 3.396885 16 C 2.482134 1.557661 2.540711 2.928788 2.700266 17 H 3.443738 2.178662 3.286773 3.936030 3.687808 18 H 2.695757 2.184864 3.289695 3.300814 2.447831 19 C 2.306052 3.339505 3.339479 2.306044 3.104015 20 H 2.897567 3.473161 3.473113 2.897548 3.861149 21 H 3.162907 4.335539 4.335521 3.162904 3.738448 22 O 1.425827 2.495361 3.484935 2.362851 2.039586 23 O 2.362853 3.484965 2.495375 1.425827 3.096258 6 7 8 9 10 6 H 0.000000 7 C 3.875388 0.000000 8 H 4.917970 1.086785 0.000000 9 C 3.441031 1.338631 2.145283 0.000000 10 H 4.256662 2.145284 2.555700 1.086785 0.000000 11 H 2.499005 3.337789 4.296046 2.179189 2.500508 12 H 4.192979 2.179187 2.500506 3.337788 4.296046 13 C 2.700247 2.874602 3.881793 2.485974 3.330306 14 H 3.687796 3.287316 4.150625 2.770358 3.353939 15 H 2.447831 3.868505 4.908368 3.440602 4.256866 16 C 3.314493 2.485986 3.330325 2.874602 3.881790 17 H 4.376470 2.770401 3.353996 3.287344 4.150650 18 H 3.396802 3.440607 4.256882 3.868494 4.908356 19 C 3.104019 3.277783 3.809756 3.277782 3.809760 20 H 3.861136 2.944861 3.239020 2.944844 3.238997 21 H 3.738464 4.349716 4.799799 4.349719 4.799811 22 O 3.096282 2.984424 3.517382 3.459316 4.267819 23 O 2.039576 3.459359 4.267862 2.984484 3.517459 11 12 13 14 15 11 H 0.000000 12 H 4.775003 0.000000 13 C 2.201761 3.504119 0.000000 14 H 2.511509 4.180675 1.093984 0.000000 15 H 2.532843 4.191843 1.097367 1.759982 0.000000 16 C 3.504117 2.201764 1.556247 2.199413 2.200041 17 H 4.180693 2.511513 2.199414 2.339357 2.926273 18 H 4.191821 2.532849 2.200038 2.926289 2.336364 19 C 3.879352 3.879387 4.526812 5.382096 4.957393 20 H 3.986026 3.986098 4.753760 5.449698 5.376728 21 H 4.761526 4.761550 5.526693 6.415078 5.848559 22 O 4.313096 2.772626 4.236144 5.182504 4.658050 23 O 2.772633 4.313125 3.793080 4.637981 4.044314 16 17 18 19 20 16 C 0.000000 17 H 1.093984 0.000000 18 H 1.097367 1.759980 0.000000 19 C 4.526818 5.382123 4.957378 0.000000 20 H 4.753780 5.449747 5.376733 1.099684 0.000000 21 H 5.526696 6.415098 5.848537 1.096659 1.798688 22 O 3.793073 4.637976 4.044304 1.413169 2.073330 23 O 4.236150 5.182535 4.658013 1.413164 2.073328 21 22 23 21 H 0.000000 22 O 2.049762 0.000000 23 O 2.049751 2.285956 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441617 -0.776490 -0.762179 2 6 0 -0.730987 -1.294432 0.107597 3 6 0 -0.730966 1.294427 0.107660 4 6 0 0.441620 0.776508 -0.762154 5 1 0 0.349894 -1.187005 -1.775194 6 1 0 0.349873 1.187055 -1.775153 7 6 0 -0.636763 -0.669352 1.480447 8 1 0 -0.575041 -1.277909 2.378751 9 6 0 -0.636765 0.669279 1.480481 10 1 0 -0.575051 1.277791 2.378815 11 1 0 -0.712020 2.387498 0.142227 12 1 0 -0.712054 -2.387505 0.142112 13 6 0 -2.033315 0.778148 -0.573262 14 1 0 -2.901377 1.169688 -0.034777 15 1 0 -2.091416 1.168241 -1.597306 16 6 0 -2.033321 -0.778099 -0.573312 17 1 0 -2.901403 -1.169669 -0.034880 18 1 0 -2.091397 -1.168122 -1.597384 19 6 0 2.342152 0.000000 0.288015 20 1 0 2.229323 0.000006 1.381896 21 1 0 3.405911 -0.000005 0.021411 22 8 0 1.730309 -1.142978 -0.274385 23 8 0 1.730332 1.142978 -0.274399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401065 1.1612077 1.0588904 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 674.8121759254 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= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000673 -0.000003 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.585700950 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249180 0.000266537 -0.000242014 2 6 0.000092049 0.000003394 0.000340830 3 6 0.000094328 -0.000003581 0.000341223 4 6 -0.000248789 -0.000267255 -0.000243271 5 1 -0.000014674 0.000034026 -0.000067128 6 1 -0.000014070 -0.000034211 -0.000067715 7 6 -0.000128254 0.000141659 -0.000073290 8 1 0.000003250 -0.000024417 -0.000076346 9 6 -0.000131680 -0.000141758 -0.000073933 10 1 0.000002428 0.000024461 -0.000076342 11 1 0.000004582 -0.000090644 -0.000029135 12 1 0.000004998 0.000090659 -0.000029212 13 6 -0.000249946 0.000136046 -0.000057640 14 1 0.000018825 -0.000070533 0.000044104 15 1 0.000037937 -0.000046961 -0.000023889 16 6 -0.000250229 -0.000136042 -0.000058138 17 1 0.000018384 0.000070534 0.000044648 18 1 0.000038070 0.000047046 -0.000023853 19 6 -0.000248282 0.000001007 0.000263727 20 1 0.000110660 0.000000216 0.000056751 21 1 0.000059986 0.000000630 -0.000269304 22 8 0.000523484 0.000193066 0.000159816 23 8 0.000526123 -0.000193879 0.000160110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526123 RMS 0.000163892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385894 RMS 0.000088070 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.06D-05 DEPred=-3.09D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 8.4853D-01 1.2559D-01 Trust test= 9.91D-01 RLast= 4.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01047 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05547 0.06534 0.06855 Eigenvalues --- 0.07468 0.07565 0.07737 0.07813 0.08222 Eigenvalues --- 0.08376 0.08839 0.09667 0.10131 0.10208 Eigenvalues --- 0.11744 0.12147 0.12400 0.15075 0.16000 Eigenvalues --- 0.16865 0.18519 0.21741 0.23582 0.24231 Eigenvalues --- 0.25349 0.25538 0.27284 0.28066 0.28763 Eigenvalues --- 0.29823 0.32494 0.32902 0.33020 0.33089 Eigenvalues --- 0.33192 0.33193 0.33349 0.33382 0.33762 Eigenvalues --- 0.33932 0.34902 0.35908 0.36215 0.36246 Eigenvalues --- 0.37225 0.39071 0.51356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.99156721D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98567 0.03375 -0.01942 Iteration 1 RMS(Cart)= 0.00126198 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92741 -0.00010 -0.00006 0.00026 0.00019 2.92761 R2 2.93474 0.00025 0.00001 0.00177 0.00178 2.93652 R3 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R4 2.69442 -0.00039 -0.00026 -0.00112 -0.00138 2.69304 R5 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R6 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R7 2.94355 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R8 2.92741 -0.00010 -0.00006 0.00026 0.00019 2.92761 R9 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R10 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R11 2.94355 -0.00011 -0.00003 -0.00026 -0.00028 2.94327 R12 2.07279 0.00007 0.00000 0.00037 0.00036 2.07315 R13 2.69442 -0.00039 -0.00026 -0.00112 -0.00138 2.69304 R14 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R15 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R16 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R17 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R18 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R19 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R20 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R21 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R22 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 R23 2.07239 0.00001 0.00006 0.00024 0.00030 2.07269 R24 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 R25 2.67049 0.00021 -0.00027 0.00043 0.00015 2.67065 A1 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A2 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90800 A3 1.98900 -0.00024 -0.00004 -0.00204 -0.00208 1.98692 A4 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A5 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A6 1.87061 0.00008 0.00029 0.00065 0.00093 1.87154 A7 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A8 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A9 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A10 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A11 1.88819 0.00005 0.00005 0.00070 0.00075 1.88894 A12 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A13 1.90132 -0.00006 -0.00003 -0.00083 -0.00086 1.90046 A14 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A15 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A16 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A17 1.88818 0.00005 0.00005 0.00071 0.00076 1.88894 A18 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93854 A19 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A20 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A21 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A22 1.90721 0.00009 -0.00013 0.00092 0.00079 1.90800 A23 1.98902 -0.00024 -0.00004 -0.00205 -0.00209 1.98693 A24 1.87059 0.00008 0.00029 0.00065 0.00094 1.87154 A25 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12108 A26 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A27 2.16511 0.00001 -0.00021 -0.00023 -0.00043 2.16467 A28 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A29 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12108 A30 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A31 1.90671 -0.00006 -0.00009 -0.00030 -0.00039 1.90632 A32 1.91174 0.00000 -0.00008 0.00023 0.00015 1.91190 A33 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A34 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A35 1.93683 0.00000 0.00005 -0.00010 -0.00006 1.93678 A36 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A37 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A38 1.90672 -0.00006 -0.00009 -0.00031 -0.00040 1.90632 A39 1.91174 0.00000 -0.00008 0.00024 0.00016 1.91189 A40 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A41 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A42 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A43 1.91914 0.00019 -0.00055 0.00142 0.00086 1.92001 A44 1.92992 -0.00005 0.00010 -0.00013 -0.00004 1.92988 A45 1.92992 -0.00005 0.00010 -0.00014 -0.00004 1.92989 A46 1.89992 -0.00009 0.00014 -0.00087 -0.00072 1.89920 A47 1.89991 -0.00009 0.00014 -0.00086 -0.00072 1.89920 A48 1.88424 0.00009 0.00009 0.00053 0.00062 1.88486 A49 1.89608 -0.00012 -0.00003 0.00093 0.00090 1.89698 A50 1.89607 -0.00012 -0.00003 0.00093 0.00090 1.89697 D1 -0.94509 -0.00001 0.00005 -0.00048 -0.00042 -0.94551 D2 -3.10367 0.00000 -0.00003 -0.00021 -0.00024 -3.10391 D3 1.08366 -0.00001 0.00002 -0.00010 -0.00007 1.08358 D4 -3.09200 -0.00004 0.00026 -0.00169 -0.00143 -3.09343 D5 1.03260 -0.00003 0.00018 -0.00142 -0.00124 1.03135 D6 -1.06326 -0.00004 0.00024 -0.00131 -0.00108 -1.06434 D7 1.09932 -0.00005 0.00002 -0.00183 -0.00181 1.09751 D8 -1.05926 -0.00004 -0.00007 -0.00156 -0.00163 -1.06089 D9 3.12806 -0.00005 -0.00001 -0.00145 -0.00146 3.12660 D10 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D11 -2.11868 -0.00010 0.00022 -0.00142 -0.00120 -2.11988 D12 2.14157 -0.00023 -0.00004 -0.00253 -0.00257 2.13900 D13 2.11872 0.00011 -0.00022 0.00141 0.00120 2.11992 D14 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D15 -2.02291 -0.00013 -0.00026 -0.00112 -0.00138 -2.02429 D16 -2.14152 0.00023 0.00004 0.00252 0.00256 -2.13895 D17 2.02298 0.00013 0.00026 0.00110 0.00136 2.02434 D18 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D19 -1.85755 0.00004 0.00001 -0.00190 -0.00189 -1.85944 D20 0.23314 -0.00004 0.00002 -0.00328 -0.00326 0.22988 D21 2.31325 0.00001 0.00000 -0.00224 -0.00224 2.31102 D22 -2.14602 0.00000 -0.00006 0.00077 0.00071 -2.14532 D23 0.99550 0.00003 -0.00006 0.00078 0.00072 0.99622 D24 -0.01629 -0.00002 0.00001 0.00025 0.00026 -0.01603 D25 3.12524 0.00001 0.00001 0.00026 0.00027 3.12550 D26 2.13235 0.00006 0.00009 0.00090 0.00099 2.13334 D27 -1.00931 0.00010 0.00009 0.00091 0.00100 -1.00831 D28 -1.08165 -0.00002 -0.00001 -0.00019 -0.00020 -1.08185 D29 3.07863 0.00000 -0.00003 0.00000 -0.00003 3.07860 D30 1.04116 0.00004 -0.00005 0.00036 0.00030 1.04147 D31 0.95593 -0.00009 -0.00009 -0.00084 -0.00093 0.95500 D32 -1.16698 -0.00008 -0.00011 -0.00065 -0.00076 -1.16774 D33 3.07874 -0.00003 -0.00013 -0.00029 -0.00042 3.07832 D34 3.12019 -0.00002 0.00003 -0.00003 0.00000 3.12019 D35 0.99728 0.00000 0.00001 0.00016 0.00017 0.99745 D36 -1.04019 0.00004 -0.00002 0.00052 0.00050 -1.03968 D37 0.94505 0.00001 -0.00005 0.00048 0.00043 0.94549 D38 3.09196 0.00004 -0.00026 0.00170 0.00144 3.09340 D39 -1.09937 0.00005 -0.00002 0.00185 0.00183 -1.09754 D40 3.10365 0.00000 0.00003 0.00021 0.00024 3.10389 D41 -1.03262 0.00003 -0.00018 0.00142 0.00125 -1.03138 D42 1.05923 0.00004 0.00007 0.00157 0.00164 1.06087 D43 -1.08368 0.00001 -0.00003 0.00010 0.00007 -1.08360 D44 1.06323 0.00004 -0.00024 0.00132 0.00108 1.06431 D45 -3.12810 0.00005 0.00001 0.00146 0.00147 -3.12663 D46 -0.99547 -0.00003 0.00006 -0.00081 -0.00075 -0.99622 D47 2.14605 0.00000 0.00007 -0.00079 -0.00072 2.14533 D48 -3.12522 -0.00002 -0.00001 -0.00028 -0.00029 -3.12551 D49 0.01629 0.00002 -0.00001 -0.00025 -0.00026 0.01604 D50 1.00935 -0.00010 -0.00009 -0.00094 -0.00104 1.00831 D51 -2.13233 -0.00006 -0.00009 -0.00092 -0.00100 -2.13333 D52 -3.07865 0.00000 0.00003 0.00001 0.00004 -3.07861 D53 -1.04119 -0.00004 0.00005 -0.00034 -0.00029 -1.04148 D54 1.08163 0.00002 0.00001 0.00020 0.00021 1.08184 D55 1.16694 0.00008 0.00011 0.00067 0.00078 1.16772 D56 -3.07878 0.00003 0.00013 0.00031 0.00044 -3.07834 D57 -0.95596 0.00009 0.00009 0.00085 0.00094 -0.95502 D58 -0.99731 0.00000 -0.00001 -0.00015 -0.00016 -0.99747 D59 1.04016 -0.00004 0.00002 -0.00051 -0.00050 1.03966 D60 -3.12021 0.00002 -0.00003 0.00003 0.00000 -3.12020 D61 -0.23320 0.00004 -0.00002 0.00330 0.00328 -0.22992 D62 1.85750 -0.00004 -0.00001 0.00191 0.00190 1.85940 D63 -2.31331 -0.00001 0.00000 0.00225 0.00225 -2.31106 D64 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D65 -3.14153 -0.00004 0.00000 -0.00001 -0.00001 -3.14154 D66 3.14150 0.00004 0.00000 0.00003 0.00003 3.14154 D67 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D68 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D69 2.10466 -0.00005 -0.00007 -0.00031 -0.00038 2.10428 D70 -2.10919 -0.00004 0.00009 -0.00057 -0.00049 -2.10968 D71 -2.10461 0.00005 0.00007 0.00030 0.00037 -2.10424 D72 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D73 2.06937 0.00001 0.00015 -0.00027 -0.00012 2.06925 D74 2.10923 0.00004 -0.00009 0.00056 0.00047 2.10971 D75 -2.06931 -0.00001 -0.00015 0.00025 0.00010 -2.06921 D76 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D77 1.72386 0.00001 0.00016 0.00563 0.00580 1.72966 D78 -2.44926 0.00016 -0.00037 0.00675 0.00638 -2.44289 D79 -0.38947 0.00005 -0.00007 0.00555 0.00547 -0.38400 D80 -1.72383 -0.00001 -0.00016 -0.00564 -0.00580 -1.72964 D81 2.44930 -0.00016 0.00037 -0.00676 -0.00639 2.44291 D82 0.38950 -0.00005 0.00007 -0.00555 -0.00548 0.38402 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005839 0.001800 NO RMS Displacement 0.001262 0.001200 NO Predicted change in Energy=-5.033888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434881 0.776919 -0.761951 2 6 0 0.732151 1.294658 0.115588 3 6 0 0.732063 -1.294676 0.115826 4 6 0 -0.434924 -0.777020 -0.761820 5 1 0 -0.337708 1.187931 -1.774463 6 1 0 -0.337753 -1.188209 -1.774260 7 6 0 0.627424 0.669506 1.487266 8 1 0 0.558842 1.277655 2.385181 9 6 0 0.627374 -0.669265 1.487388 10 1 0 0.558757 -1.277246 2.385416 11 1 0 0.713112 -2.387925 0.150228 12 1 0 0.713272 2.387914 0.149791 13 6 0 2.038493 -0.778177 -0.556717 14 1 0 2.903025 -1.169693 -0.012305 15 1 0 2.103578 -1.168572 -1.580294 16 6 0 2.038539 0.777949 -0.556870 17 1 0 2.903105 1.169520 -0.012551 18 1 0 2.103630 1.168139 -1.580525 19 6 0 -2.341777 0.000085 0.276859 20 1 0 -2.239554 0.000160 1.372053 21 1 0 -3.402813 0.000099 -0.001024 22 8 0 -1.724835 1.143327 -0.279601 23 8 0 -1.724912 -1.143272 -0.279444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549223 0.000000 3 C 2.534513 2.589334 0.000000 4 C 1.553939 2.534514 1.549222 0.000000 5 H 1.097066 2.174462 3.298627 2.212675 0.000000 6 H 2.212676 3.298614 2.174458 1.097066 2.376140 7 C 2.489780 1.511054 2.397876 2.877396 3.440803 8 H 3.338063 2.276264 3.434657 3.887529 4.256113 9 C 2.877388 2.397876 1.511054 2.489785 3.875595 10 H 3.887522 3.434657 2.276264 3.338072 4.917859 11 H 3.488007 3.682795 1.093954 2.178263 4.194687 12 H 2.178264 1.093954 3.682795 3.488008 2.499455 13 C 2.928826 2.540703 1.557512 2.481906 3.315844 14 H 3.936100 3.286652 2.178328 3.443526 4.377893 15 H 3.301271 3.290036 2.184898 2.695775 3.398630 16 C 2.481907 1.557510 2.540703 2.928815 2.701328 17 H 3.443528 2.178330 3.286665 3.936097 3.688841 18 H 2.695765 2.184894 3.290024 3.301239 2.449109 19 C 2.306264 3.339305 3.339286 2.306260 3.104060 20 H 2.900720 3.476414 3.476379 2.900709 3.863726 21 H 3.160867 4.334444 4.334431 3.160868 3.735090 22 O 1.425096 2.493162 3.483758 2.363079 2.039785 23 O 2.363077 3.483779 2.493169 1.425096 3.097406 6 7 8 9 10 6 H 0.000000 7 C 3.875593 0.000000 8 H 4.917858 1.086647 0.000000 9 C 3.440803 1.338770 2.145047 0.000000 10 H 4.256120 2.145048 2.554901 1.086647 0.000000 11 H 2.499458 3.338097 4.295962 2.179252 2.500699 12 H 4.194674 2.179252 2.500699 3.338097 4.295962 13 C 2.701311 2.874851 3.882085 2.486259 3.330891 14 H 3.688831 3.287815 4.151223 2.770938 3.355029 15 H 2.449103 3.868783 4.908690 3.440808 4.257363 16 C 3.315808 2.486262 3.330897 2.874857 3.882090 17 H 4.377861 2.770955 3.355053 3.287841 4.151250 18 H 3.398568 3.440808 4.257369 3.868782 4.908688 19 C 3.104069 3.275571 3.806679 3.275557 3.806663 20 H 3.863723 2.946329 3.238741 2.946304 3.238705 21 H 3.735108 4.348093 4.798003 4.348083 4.797993 22 O 3.097429 2.979841 3.512021 3.455522 4.263365 23 O 2.039781 3.455563 4.263409 2.979871 3.512061 11 12 13 14 15 11 H 0.000000 12 H 4.775839 0.000000 13 C 2.201748 3.504212 0.000000 14 H 2.511220 4.180653 1.094114 0.000000 15 H 2.532770 4.192224 1.097431 1.760030 0.000000 16 C 3.504212 2.201747 1.556126 2.199363 2.200130 17 H 4.180668 2.511216 2.199363 2.339213 2.926386 18 H 4.192211 2.532773 2.200130 2.926398 2.336711 19 C 3.879558 3.879588 4.526291 5.381445 4.957415 20 H 3.989240 3.989296 4.756852 5.452625 5.380063 21 H 4.760921 4.760941 5.524700 6.413433 5.846385 22 O 4.312549 2.770874 4.234573 5.180598 4.657620 23 O 2.770873 4.312571 3.791226 4.635716 4.043537 16 17 18 19 20 16 C 0.000000 17 H 1.094114 0.000000 18 H 1.097431 1.760029 0.000000 19 C 4.526295 5.381461 4.957405 0.000000 20 H 4.756866 5.452657 5.380068 1.099955 0.000000 21 H 5.524701 6.413445 5.846370 1.096820 1.799587 22 O 3.791222 4.635713 4.043534 1.413247 2.073579 23 O 4.234575 5.180616 4.657593 1.413245 2.073580 21 22 23 21 H 0.000000 22 O 2.049435 0.000000 23 O 2.049430 2.286600 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440901 -0.776962 -0.763249 2 6 0 -0.730910 -1.294669 0.107916 3 6 0 -0.730893 1.294666 0.107966 4 6 0 0.440903 0.776977 -0.763230 5 1 0 0.349293 -1.188050 -1.776248 6 1 0 0.349274 1.188090 -1.776218 7 6 0 -0.633723 -0.669414 1.480102 8 1 0 -0.570049 -1.277496 2.378424 9 6 0 -0.633709 0.669357 1.480128 10 1 0 -0.570033 1.277405 2.378473 11 1 0 -0.712159 2.387917 0.142392 12 1 0 -0.712191 -2.387922 0.142301 13 6 0 -2.033601 0.778083 -0.571693 14 1 0 -2.901116 1.169615 -0.032058 15 1 0 -2.093083 1.168402 -1.595640 16 6 0 -2.033606 -0.778043 -0.571732 17 1 0 -2.901133 -1.169598 -0.032134 18 1 0 -2.093072 -1.168309 -1.595700 19 6 0 2.342053 -0.000002 0.285945 20 1 0 2.233826 0.000001 1.380563 21 1 0 3.404596 -0.000007 0.013885 22 8 0 1.728202 -1.143300 -0.273806 23 8 0 1.728217 1.143299 -0.273814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400936 1.1622046 1.0594417 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 674.9024467764 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= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000434 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.585707253 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024439 -0.000052973 -0.000167525 2 6 0.000077005 0.000026517 -0.000001218 3 6 0.000077466 -0.000026650 -0.000001000 4 6 0.000024239 0.000053252 -0.000168302 5 1 -0.000002061 -0.000042642 0.000022134 6 1 -0.000002157 0.000042817 0.000022067 7 6 -0.000024367 -0.000096564 0.000004771 8 1 -0.000011680 0.000044818 -0.000011820 9 6 -0.000023371 0.000096418 0.000004619 10 1 -0.000012111 -0.000044744 -0.000011844 11 1 -0.000004601 0.000022704 -0.000017132 12 1 -0.000004600 -0.000022679 -0.000017131 13 6 -0.000059569 0.000033478 0.000040753 14 1 -0.000006768 -0.000023030 -0.000016556 15 1 0.000010036 -0.000025629 0.000014127 16 6 -0.000059153 -0.000033534 0.000040339 17 1 -0.000006872 0.000023086 -0.000016392 18 1 0.000010152 0.000025533 0.000014144 19 6 -0.000417545 0.000000455 0.000186035 20 1 0.000073897 -0.000000066 -0.000135511 21 1 0.000082179 0.000000117 -0.000078572 22 8 0.000127502 0.000131297 0.000146754 23 8 0.000127940 -0.000131983 0.000147257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417545 RMS 0.000083374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134007 RMS 0.000032630 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.30D-06 DEPred=-5.03D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4862D-02 Trust test= 1.25D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00723 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05471 0.06535 0.06675 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08479 0.08779 0.09214 0.10139 0.10353 Eigenvalues --- 0.11746 0.12151 0.12553 0.15301 0.16000 Eigenvalues --- 0.16852 0.18523 0.21829 0.23899 0.24229 Eigenvalues --- 0.25538 0.25939 0.27248 0.28067 0.28840 Eigenvalues --- 0.29994 0.32698 0.32902 0.33020 0.33085 Eigenvalues --- 0.33193 0.33199 0.33364 0.33382 0.33876 Eigenvalues --- 0.34491 0.35559 0.35920 0.36215 0.37136 Eigenvalues --- 0.39082 0.39441 0.52168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.40820498D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39563 -0.35555 -0.06350 0.02342 Iteration 1 RMS(Cart)= 0.00121629 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92780 R2 2.93652 -0.00006 0.00076 -0.00056 0.00020 2.93672 R3 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R4 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R5 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R6 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R7 2.94327 -0.00007 -0.00004 -0.00031 -0.00036 2.94291 R8 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92780 R9 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R10 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R11 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R12 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R13 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R14 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R15 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R16 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R17 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R18 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R19 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R20 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R21 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R22 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R23 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R24 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R25 2.67065 0.00013 0.00035 0.00009 0.00044 2.67108 A1 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A2 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A3 1.98692 -0.00007 -0.00070 -0.00047 -0.00117 1.98575 A4 1.95490 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A5 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A6 1.87154 0.00003 0.00003 0.00059 0.00061 1.87216 A7 1.90046 -0.00003 -0.00029 -0.00031 -0.00061 1.89985 A8 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A9 1.85086 0.00002 0.00010 0.00017 0.00027 1.85113 A10 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A11 1.88894 0.00001 0.00022 0.00015 0.00037 1.88932 A12 1.93854 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A13 1.90046 -0.00003 -0.00030 -0.00031 -0.00061 1.89985 A14 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A15 1.85086 0.00002 0.00010 0.00017 0.00027 1.85113 A16 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A17 1.88894 0.00001 0.00023 0.00015 0.00038 1.88932 A18 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A19 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A20 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A21 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A22 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A23 1.98693 -0.00007 -0.00070 -0.00047 -0.00117 1.98576 A24 1.87154 0.00003 0.00003 0.00059 0.00062 1.87215 A25 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A26 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A27 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A28 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A29 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A30 2.16467 0.00004 0.00001 0.00015 0.00017 2.16484 A31 1.90632 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A32 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A33 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A34 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A35 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A36 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A37 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A38 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A39 1.91189 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A40 1.93678 0.00002 -0.00013 0.00028 0.00016 1.93693 A41 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A42 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A43 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 A44 1.92988 -0.00004 -0.00012 -0.00061 -0.00072 1.92916 A45 1.92989 -0.00004 -0.00012 -0.00061 -0.00072 1.92916 A46 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A47 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A48 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A49 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 A50 1.89697 0.00001 0.00049 0.00059 0.00107 1.89805 D1 -0.94551 -0.00002 -0.00023 -0.00023 -0.00046 -0.94597 D2 -3.10391 -0.00001 -0.00005 -0.00011 -0.00017 -3.10408 D3 1.08358 -0.00001 -0.00006 -0.00012 -0.00018 1.08340 D4 -3.09343 -0.00001 -0.00083 0.00019 -0.00064 -3.09407 D5 1.03135 0.00000 -0.00065 0.00030 -0.00035 1.03101 D6 -1.06434 0.00000 -0.00065 0.00030 -0.00036 -1.06469 D7 1.09751 -0.00002 -0.00074 -0.00027 -0.00100 1.09651 D8 -1.06089 0.00000 -0.00056 -0.00016 -0.00072 -1.06161 D9 3.12660 -0.00001 -0.00056 -0.00016 -0.00073 3.12588 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 -2.11988 -0.00002 -0.00070 0.00016 -0.00054 -2.12042 D12 2.13900 -0.00006 -0.00090 -0.00044 -0.00134 2.13766 D13 2.11992 0.00002 0.00070 -0.00018 0.00052 2.12043 D14 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D15 -2.02429 -0.00004 -0.00021 -0.00061 -0.00081 -2.02510 D16 -2.13895 0.00006 0.00090 0.00042 0.00132 -2.13764 D17 2.02434 0.00004 0.00020 0.00059 0.00079 2.02512 D18 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D19 -1.85944 -0.00002 -0.00094 -0.00203 -0.00297 -1.86242 D20 0.22988 -0.00003 -0.00149 -0.00210 -0.00360 0.22628 D21 2.31102 -0.00003 -0.00111 -0.00219 -0.00330 2.30772 D22 -2.14532 0.00002 0.00041 0.00074 0.00115 -2.14417 D23 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D24 -0.01603 0.00000 0.00014 0.00046 0.00060 -0.01543 D25 3.12550 0.00000 0.00011 -0.00009 0.00001 3.12552 D26 2.13334 0.00000 0.00032 0.00063 0.00095 2.13429 D27 -1.00831 0.00001 0.00029 0.00008 0.00036 -1.00795 D28 -1.08185 0.00001 -0.00008 0.00018 0.00010 -1.08175 D29 3.07860 0.00000 0.00003 -0.00011 -0.00008 3.07852 D30 1.04147 0.00002 0.00014 0.00022 0.00037 1.04183 D31 0.95500 -0.00001 -0.00026 -0.00003 -0.00029 0.95471 D32 -1.16774 -0.00002 -0.00014 -0.00032 -0.00046 -1.16820 D33 3.07832 0.00000 -0.00003 0.00002 -0.00002 3.07830 D34 3.12019 0.00001 -0.00005 0.00024 0.00019 3.12038 D35 0.99745 -0.00001 0.00007 -0.00005 0.00001 0.99746 D36 -1.03968 0.00002 0.00018 0.00028 0.00046 -1.03922 D37 0.94549 0.00002 0.00023 0.00024 0.00047 0.94596 D38 3.09340 0.00001 0.00083 -0.00018 0.00065 3.09405 D39 -1.09754 0.00002 0.00074 0.00028 0.00102 -1.09652 D40 3.10389 0.00001 0.00005 0.00012 0.00018 3.10407 D41 -1.03138 0.00000 0.00065 -0.00029 0.00036 -1.03102 D42 1.06087 0.00000 0.00056 0.00017 0.00073 1.06160 D43 -1.08360 0.00001 0.00006 0.00013 0.00019 -1.08341 D44 1.06431 0.00000 0.00066 -0.00029 0.00037 1.06468 D45 -3.12663 0.00001 0.00057 0.00017 0.00074 -3.12589 D46 -0.99622 -0.00002 -0.00038 -0.00017 -0.00056 -0.99678 D47 2.14533 -0.00002 -0.00041 -0.00074 -0.00116 2.14417 D48 -3.12551 0.00000 -0.00011 0.00011 0.00000 -3.12551 D49 0.01604 0.00000 -0.00014 -0.00046 -0.00060 0.01544 D50 1.00831 -0.00001 -0.00030 -0.00006 -0.00036 1.00795 D51 -2.13333 0.00000 -0.00032 -0.00063 -0.00096 -2.13428 D52 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D53 -1.04148 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D54 1.08184 -0.00001 0.00009 -0.00017 -0.00009 1.08175 D55 1.16772 0.00002 0.00015 0.00032 0.00048 1.16819 D56 -3.07834 0.00000 0.00004 -0.00001 0.00003 -3.07830 D57 -0.95502 0.00001 0.00027 0.00003 0.00030 -0.95472 D58 -0.99747 0.00001 -0.00006 0.00006 0.00000 -0.99747 D59 1.03966 -0.00002 -0.00018 -0.00027 -0.00045 1.03922 D60 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D61 -0.22992 0.00003 0.00150 0.00212 0.00362 -0.22630 D62 1.85940 0.00002 0.00094 0.00205 0.00300 1.86240 D63 -2.31106 0.00003 0.00112 0.00220 0.00332 -2.30774 D64 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 D65 -3.14154 0.00000 0.00003 0.00058 0.00061 -3.14093 D66 3.14154 0.00000 -0.00002 -0.00058 -0.00061 3.14093 D67 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.10428 0.00000 -0.00005 0.00007 0.00002 2.10430 D70 -2.10968 0.00000 -0.00029 0.00021 -0.00008 -2.10975 D71 -2.10424 0.00000 0.00004 -0.00008 -0.00004 -2.10429 D72 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D73 2.06925 0.00000 -0.00025 0.00014 -0.00011 2.06914 D74 2.10971 0.00000 0.00028 -0.00023 0.00005 2.10976 D75 -2.06921 0.00000 0.00024 -0.00015 0.00008 -2.06913 D76 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D77 1.72966 -0.00003 0.00241 0.00258 0.00499 1.73465 D78 -2.44289 0.00007 0.00321 0.00273 0.00595 -2.43694 D79 -0.38400 0.00007 0.00256 0.00363 0.00619 -0.37781 D80 -1.72964 0.00003 -0.00242 -0.00259 -0.00500 -1.73464 D81 2.44291 -0.00007 -0.00321 -0.00274 -0.00596 2.43695 D82 0.38402 -0.00007 -0.00256 -0.00363 -0.00620 0.37782 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008299 0.001800 NO RMS Displacement 0.001216 0.001200 NO Predicted change in Energy=-1.516710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434764 0.776969 -0.761446 2 6 0 0.732874 1.294633 0.115512 3 6 0 0.732794 -1.294654 0.115748 4 6 0 -0.434809 -0.777076 -0.761309 5 1 0 -0.338695 1.187906 -1.774110 6 1 0 -0.338753 -1.188198 -1.773899 7 6 0 0.627768 0.669517 1.487063 8 1 0 0.558398 1.277802 2.384796 9 6 0 0.627726 -0.669281 1.487185 10 1 0 0.558320 -1.277399 2.385029 11 1 0 0.713860 -2.387942 0.149940 12 1 0 0.714010 2.387928 0.149505 13 6 0 2.038863 -0.778125 -0.557033 14 1 0 2.903535 -1.169818 -0.012886 15 1 0 2.103745 -1.168763 -1.580548 16 6 0 2.038909 0.777899 -0.557177 17 1 0 2.903608 1.169642 -0.013109 18 1 0 2.103810 1.168342 -1.580766 19 6 0 -2.342934 0.000091 0.277116 20 1 0 -2.243945 0.000178 1.372479 21 1 0 -3.402823 0.000100 -0.005047 22 8 0 -1.723610 1.143597 -0.276729 23 8 0 -1.723681 -1.143544 -0.276543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549326 0.000000 3 C 2.534616 2.589287 0.000000 4 C 1.554045 2.534616 1.549326 0.000000 5 H 1.097081 2.174930 3.298902 2.212727 0.000000 6 H 2.212727 3.298895 2.174928 1.097081 2.376104 7 C 2.489239 1.510950 2.397811 2.876956 3.440643 8 H 3.337071 2.276044 3.434606 3.886767 4.255508 9 C 2.876954 2.397811 1.510949 2.489242 3.875455 10 H 3.886765 3.434606 2.276043 3.337075 4.917397 11 H 3.488068 3.682784 1.093986 2.178234 4.194821 12 H 2.178234 1.093986 3.682784 3.488068 2.499707 13 C 2.928981 2.540521 1.557322 2.482092 3.316524 14 H 3.936313 3.286605 2.178130 3.443678 4.378678 15 H 3.301640 3.290019 2.184669 2.696076 3.399539 16 C 2.482093 1.557322 2.540520 2.928976 2.702227 17 H 3.443679 2.178130 3.286608 3.936311 3.689713 18 H 2.696075 2.184668 3.290015 3.301629 2.450223 19 C 2.307220 3.341041 3.341034 2.307218 3.104095 20 H 2.903476 3.480952 3.480939 2.903472 3.865449 21 H 3.159911 4.335244 4.335240 3.159912 3.732204 22 O 1.424952 2.492183 3.483249 2.363221 2.040123 23 O 2.363219 3.483257 2.492187 1.424952 3.097830 6 7 8 9 10 6 H 0.000000 7 C 3.875454 0.000000 8 H 4.917396 1.086622 0.000000 9 C 3.440643 1.338798 2.145145 0.000000 10 H 4.255512 2.145145 2.555201 1.086622 0.000000 11 H 2.499708 3.338167 4.296094 2.179320 2.500624 12 H 4.194815 2.179320 2.500624 3.338167 4.296094 13 C 2.702218 2.874923 3.882392 2.486358 3.331217 14 H 3.689707 3.288178 4.152034 2.771291 3.355831 15 H 2.450216 3.868852 4.908944 3.440799 4.257457 16 C 3.316509 2.486360 3.331219 2.874923 3.882393 17 H 4.378664 2.771297 3.355839 3.288184 4.152041 18 H 3.399515 3.440799 4.257459 3.868851 4.908943 19 C 3.104100 3.276763 3.806913 3.276759 3.806908 20 H 3.865448 2.950912 3.241949 2.950903 3.241936 21 H 3.732213 4.349732 4.799494 4.349730 4.799491 22 O 3.097840 2.977363 3.508459 3.453506 4.260678 23 O 2.040121 3.453521 4.260696 2.977378 3.508477 11 12 13 14 15 11 H 0.000000 12 H 4.775870 0.000000 13 C 2.201580 3.504044 0.000000 14 H 2.510979 4.180663 1.094155 0.000000 15 H 2.532344 4.192195 1.097448 1.759894 0.000000 16 C 3.504043 2.201579 1.556024 2.199416 2.200224 17 H 4.180668 2.510976 2.199416 2.339460 2.926565 18 H 4.192191 2.532345 2.200224 2.926568 2.337105 19 C 3.881090 3.881103 4.527866 5.383143 4.958840 20 H 3.993285 3.993308 4.761430 5.457534 5.384162 21 H 4.761706 4.761714 5.524696 6.413963 5.845574 22 O 4.312200 2.769842 4.234122 5.179958 4.657853 23 O 2.769841 4.312209 3.790639 4.634796 4.043545 16 17 18 19 20 16 C 0.000000 17 H 1.094155 0.000000 18 H 1.097448 1.759894 0.000000 19 C 4.527868 5.383148 4.958838 0.000000 20 H 4.761435 5.457545 5.384166 1.099827 0.000000 21 H 5.524696 6.413966 5.845570 1.096804 1.800160 22 O 3.790638 4.634794 4.043546 1.413476 2.073172 23 O 4.234122 5.179964 4.657843 1.413476 2.073174 21 22 23 21 H 0.000000 22 O 2.049672 0.000000 23 O 2.049671 2.287141 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440517 -0.777019 -0.763578 2 6 0 -0.731214 -1.294644 0.107927 3 6 0 -0.731208 1.294642 0.107949 4 6 0 0.440517 0.777026 -0.763570 5 1 0 0.349217 -1.188042 -1.776649 6 1 0 0.349208 1.188062 -1.776634 7 6 0 -0.632571 -0.669412 1.479904 8 1 0 -0.567402 -1.277621 2.378004 9 6 0 -0.632568 0.669386 1.479916 10 1 0 -0.567397 1.277579 2.378026 11 1 0 -0.712467 2.387934 0.142140 12 1 0 -0.712479 -2.387936 0.142098 13 6 0 -2.034088 0.778020 -0.570917 14 1 0 -2.901318 1.169733 -0.030872 15 1 0 -2.094172 1.168572 -1.594759 16 6 0 -2.034089 -0.778004 -0.570934 17 1 0 -2.901323 -1.169727 -0.030902 18 1 0 -2.094169 -1.168533 -1.594784 19 6 0 2.343764 0.000000 0.283872 20 1 0 2.239630 0.000000 1.378758 21 1 0 3.404967 -0.000002 0.006692 22 8 0 1.727081 -1.143570 -0.272782 23 8 0 1.727087 1.143571 -0.272785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404770 1.1623274 1.0593462 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 674.9088113835 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000234 -0.000001 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.585709200 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045458 -0.000167199 -0.000032981 2 6 0.000011077 0.000040896 -0.000101277 3 6 0.000011051 -0.000040954 -0.000101274 4 6 0.000045513 0.000167318 -0.000033350 5 1 0.000001640 -0.000024820 0.000025915 6 1 0.000001594 0.000024935 0.000025977 7 6 -0.000014479 -0.000121884 0.000036778 8 1 -0.000004067 0.000033732 0.000013924 9 6 -0.000014652 0.000121908 0.000036734 10 1 -0.000004148 -0.000033729 0.000013942 11 1 -0.000003008 0.000043260 0.000003941 12 1 -0.000003092 -0.000043264 0.000003961 13 6 0.000019213 -0.000026546 0.000028333 14 1 -0.000014872 0.000007367 -0.000019169 15 1 0.000003079 0.000002628 0.000007234 16 6 0.000019344 0.000026558 0.000028200 17 1 -0.000014915 -0.000007378 -0.000019137 18 1 0.000003066 -0.000002622 0.000007276 19 6 0.000025627 0.000000072 -0.000002390 20 1 -0.000027057 -0.000000113 -0.000056547 21 1 0.000044669 -0.000000037 -0.000008107 22 8 -0.000065429 0.000092724 0.000070750 23 8 -0.000065613 -0.000092851 0.000071267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167318 RMS 0.000050510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111082 RMS 0.000021301 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.95D-06 DEPred=-1.52D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4853D-01 5.1489D-02 Trust test= 1.28D+00 RLast= 1.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05513 0.06535 0.06882 Eigenvalues --- 0.07492 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08441 0.08791 0.09270 0.10145 0.10582 Eigenvalues --- 0.11747 0.12150 0.12699 0.15076 0.16000 Eigenvalues --- 0.16846 0.18526 0.21789 0.24094 0.24228 Eigenvalues --- 0.25538 0.25925 0.27386 0.28067 0.28676 Eigenvalues --- 0.30306 0.32829 0.32902 0.33020 0.33154 Eigenvalues --- 0.33193 0.33211 0.33382 0.33386 0.33903 Eigenvalues --- 0.34225 0.35737 0.35933 0.36215 0.37033 Eigenvalues --- 0.39095 0.39562 0.52348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.56878599D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34938 -0.40222 0.04000 0.01285 0.00000 Iteration 1 RMS(Cart)= 0.00072113 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R2 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R3 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R4 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R5 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R6 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R7 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R10 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R11 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R12 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R13 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R14 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R15 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R16 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R17 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R18 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R19 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R20 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R21 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R22 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R23 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R24 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R25 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 A1 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A2 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90862 A3 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A4 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A5 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A6 1.87216 0.00000 0.00016 -0.00003 0.00014 1.87229 A7 1.89985 -0.00002 -0.00017 -0.00015 -0.00033 1.89952 A8 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A9 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A10 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A11 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A12 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A13 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A14 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A15 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A16 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A17 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A18 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A19 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A20 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A21 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A22 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A23 1.98576 -0.00002 -0.00034 -0.00009 -0.00044 1.98532 A24 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A25 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A26 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A27 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A28 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A29 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A30 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A31 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A32 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A34 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A35 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A36 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A38 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A39 1.91180 0.00000 -0.00004 0.00006 0.00001 1.91181 A40 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A41 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A43 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 A44 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A45 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A48 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A49 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A50 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 D1 -0.94597 -0.00002 -0.00014 -0.00015 -0.00029 -0.94626 D2 -3.10408 0.00000 -0.00005 0.00007 0.00002 -3.10406 D3 1.08340 0.00000 -0.00006 -0.00006 -0.00011 1.08329 D4 -3.09407 -0.00001 -0.00018 -0.00006 -0.00023 -3.09430 D5 1.03101 0.00001 -0.00009 0.00016 0.00008 1.03108 D6 -1.06469 0.00001 -0.00010 0.00004 -0.00006 -1.06475 D7 1.09651 0.00000 -0.00026 0.00005 -0.00021 1.09630 D8 -1.06161 0.00002 -0.00017 0.00027 0.00010 -1.06150 D9 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.12042 0.00000 -0.00015 0.00006 -0.00009 -2.12050 D12 2.13766 -0.00001 -0.00037 0.00002 -0.00035 2.13731 D13 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D14 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D15 -2.02510 -0.00001 -0.00022 -0.00004 -0.00027 -2.02537 D16 -2.13764 0.00001 0.00036 -0.00002 0.00034 -2.13730 D17 2.02512 0.00001 0.00022 0.00004 0.00025 2.02538 D18 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D19 -1.86242 -0.00002 -0.00084 -0.00091 -0.00174 -1.86416 D20 0.22628 -0.00001 -0.00099 -0.00079 -0.00178 0.22450 D21 2.30772 -0.00001 -0.00091 -0.00080 -0.00171 2.30601 D22 -2.14417 0.00001 0.00034 0.00014 0.00047 -2.14370 D23 0.99678 0.00001 0.00015 0.00011 0.00026 0.99704 D24 -0.01543 0.00000 0.00017 -0.00003 0.00014 -0.01529 D25 3.12552 0.00000 -0.00002 -0.00005 -0.00007 3.12545 D26 2.13429 -0.00001 0.00026 -0.00001 0.00025 2.13453 D27 -1.00795 -0.00001 0.00007 -0.00004 0.00004 -1.00791 D28 -1.08175 0.00002 0.00005 0.00010 0.00016 -1.08160 D29 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D30 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D31 0.95471 0.00001 -0.00005 0.00004 -0.00001 0.95471 D32 -1.16820 0.00000 -0.00014 0.00005 -0.00008 -1.16828 D33 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D34 3.12038 0.00001 0.00007 -0.00002 0.00006 3.12044 D35 0.99746 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D36 -1.03922 0.00000 0.00016 -0.00011 0.00004 -1.03918 D37 0.94596 0.00002 0.00014 0.00016 0.00030 0.94625 D38 3.09405 0.00001 0.00018 0.00006 0.00024 3.09430 D39 -1.09652 0.00000 0.00026 -0.00005 0.00021 -1.09630 D40 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D41 -1.03102 -0.00001 0.00009 -0.00016 -0.00007 -1.03109 D42 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D43 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D44 1.06468 -0.00001 0.00010 -0.00004 0.00007 1.06475 D45 -3.12589 -0.00002 0.00018 -0.00015 0.00004 -3.12585 D46 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D47 2.14417 -0.00001 -0.00034 -0.00014 -0.00048 2.14369 D48 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D49 0.01544 0.00000 -0.00017 0.00003 -0.00015 0.01529 D50 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D51 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13454 D52 -3.07852 -0.00001 0.00004 -0.00011 -0.00008 -3.07860 D53 -1.04184 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D54 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D55 1.16819 0.00000 0.00014 -0.00005 0.00009 1.16828 D56 -3.07830 0.00000 -0.00003 0.00005 0.00003 -3.07828 D57 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D58 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D59 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D60 -3.12038 -0.00001 -0.00007 0.00002 -0.00006 -3.12044 D61 -0.22630 0.00001 0.00099 0.00080 0.00179 -0.22451 D62 1.86240 0.00002 0.00085 0.00091 0.00176 1.86416 D63 -2.30774 0.00001 0.00092 0.00081 0.00172 -2.30602 D64 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D65 -3.14093 0.00000 0.00020 0.00002 0.00022 -3.14071 D66 3.14093 0.00000 -0.00019 -0.00002 -0.00021 3.14072 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10430 0.00001 0.00001 0.00009 0.00010 2.10440 D70 -2.10975 0.00001 -0.00001 0.00001 0.00001 -2.10975 D71 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D72 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D73 2.06914 0.00000 -0.00002 -0.00008 -0.00010 2.06904 D74 2.10976 -0.00001 0.00000 -0.00001 -0.00001 2.10975 D75 -2.06913 0.00000 0.00002 0.00008 0.00009 -2.06904 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.73465 0.00003 0.00126 0.00186 0.00312 1.73777 D78 -2.43694 0.00001 0.00160 0.00147 0.00307 -2.43387 D79 -0.37781 0.00001 0.00170 0.00127 0.00297 -0.37484 D80 -1.73464 -0.00003 -0.00126 -0.00186 -0.00312 -1.73776 D81 2.43695 -0.00001 -0.00161 -0.00147 -0.00308 2.43387 D82 0.37782 -0.00001 -0.00170 -0.00127 -0.00297 0.37485 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005556 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.132796D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434771 0.776848 -0.760993 2 6 0 0.733228 1.294544 0.115451 3 6 0 0.733150 -1.294566 0.115687 4 6 0 -0.434817 -0.776959 -0.760854 5 1 0 -0.339218 1.187655 -1.773732 6 1 0 -0.339283 -1.187954 -1.773518 7 6 0 0.628077 0.669491 1.487107 8 1 0 0.558499 1.277964 2.384730 9 6 0 0.628034 -0.669258 1.487228 10 1 0 0.558416 -1.277563 2.384962 11 1 0 0.714154 -2.387811 0.149849 12 1 0 0.714300 2.387796 0.149415 13 6 0 2.039104 -0.778101 -0.557242 14 1 0 2.903876 -1.169824 -0.013314 15 1 0 2.103848 -1.168737 -1.580769 16 6 0 2.039151 0.777878 -0.557385 17 1 0 2.903946 1.169649 -0.013528 18 1 0 2.103917 1.168322 -1.580983 19 6 0 -2.343468 0.000093 0.277063 20 1 0 -2.246885 0.000186 1.372557 21 1 0 -3.402657 0.000100 -0.007538 22 8 0 -1.723165 1.143852 -0.275311 23 8 0 -1.723234 -1.143800 -0.275111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549318 0.000000 3 C 2.534435 2.589111 0.000000 4 C 1.553806 2.534436 1.549318 0.000000 5 H 1.097057 2.174989 3.298681 2.212413 0.000000 6 H 2.212413 3.298679 2.174988 1.097057 2.375609 7 C 2.489001 1.511022 2.397781 2.876680 3.440526 8 H 3.336656 2.276056 3.434672 3.886396 4.255215 9 C 2.876677 2.397781 1.511022 2.489000 3.875250 10 H 3.886394 3.434672 2.276056 3.336656 4.917090 11 H 3.487797 3.682565 1.093943 2.178155 4.194486 12 H 2.178155 1.093943 3.682565 3.487797 2.499746 13 C 2.929068 2.540411 1.557269 2.482286 3.316694 14 H 3.936384 3.286549 2.178131 3.443839 4.378863 15 H 3.301805 3.289911 2.184630 2.696400 3.399763 16 C 2.482287 1.557269 2.540411 2.929067 2.702601 17 H 3.443839 2.178130 3.286550 3.936383 3.690088 18 H 2.696400 2.184630 3.289911 3.301802 2.450803 19 C 2.307386 3.341823 3.341820 2.307386 3.103721 20 H 2.904996 3.483785 3.483779 2.904994 3.866318 21 H 3.159015 4.335465 4.335463 3.159015 3.730199 22 O 1.424969 2.491841 3.483137 2.363283 2.040219 23 O 2.363282 3.483140 2.491841 1.424969 3.097910 6 7 8 9 10 6 H 0.000000 7 C 3.875250 0.000000 8 H 4.917092 1.086650 0.000000 9 C 3.440525 1.338749 2.145231 0.000000 10 H 4.255214 2.145231 2.555527 1.086650 0.000000 11 H 2.499746 3.338078 4.296141 2.179317 2.500526 12 H 4.194484 2.179317 2.500526 3.338078 4.296141 13 C 2.702598 2.875045 3.882628 2.486529 3.331436 14 H 3.690086 3.288404 4.152478 2.771579 3.356265 15 H 2.450799 3.868959 4.909137 3.440946 4.257608 16 C 3.316689 2.486528 3.331435 2.875047 3.882630 17 H 4.378857 2.771578 3.356263 3.288407 4.152482 18 H 3.399755 3.440946 4.257607 3.868960 4.909139 19 C 3.103723 3.277557 3.807443 3.277553 3.807437 20 H 3.866318 2.954065 3.244594 2.954059 3.244584 21 H 3.730203 4.350732 4.800691 4.350728 4.800685 22 O 3.097914 2.976487 3.507106 3.452832 4.259802 23 O 2.040219 3.452839 4.259812 2.976490 3.507108 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201508 3.503909 0.000000 14 H 2.510975 4.180597 1.094137 0.000000 15 H 2.532278 4.192053 1.097449 1.759819 0.000000 16 C 3.503909 2.201507 1.555979 2.199388 2.200184 17 H 4.180598 2.510973 2.199388 2.339473 2.926507 18 H 4.192052 2.532278 2.200184 2.926508 2.337059 19 C 3.881665 3.881670 4.528641 5.384018 4.959468 20 H 3.995660 3.995670 4.764406 5.460761 5.386780 21 H 4.761830 4.761834 5.524540 6.414134 5.844898 22 O 4.312067 2.769300 4.234154 5.179889 4.658145 23 O 2.769299 4.312071 3.790583 4.634583 4.043751 16 17 18 19 20 16 C 0.000000 17 H 1.094137 0.000000 18 H 1.097449 1.759819 0.000000 19 C 4.528642 5.384019 4.959469 0.000000 20 H 4.764409 5.460764 5.386783 1.099744 0.000000 21 H 5.524540 6.414135 5.844898 1.096758 1.800131 22 O 3.790583 4.634582 4.043752 1.413533 2.073096 23 O 4.234154 5.179890 4.658142 1.413534 2.073096 21 22 23 21 H 0.000000 22 O 2.049528 0.000000 23 O 2.049528 2.287651 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440415 -0.776902 -0.763539 2 6 0 -0.731376 -1.294556 0.107853 3 6 0 -0.731373 1.294555 0.107862 4 6 0 0.440416 0.776905 -0.763536 5 1 0 0.349287 -1.187801 -1.776649 6 1 0 0.349283 1.187808 -1.776643 7 6 0 -0.632220 -0.669379 1.479899 8 1 0 -0.566535 -1.277772 2.377870 9 6 0 -0.632216 0.669370 1.479903 10 1 0 -0.566527 1.277756 2.377878 11 1 0 -0.712558 2.387803 0.142011 12 1 0 -0.712565 -2.387804 0.141995 13 6 0 -2.034369 0.777993 -0.570705 14 1 0 -2.901513 1.169739 -0.030583 15 1 0 -2.094664 1.168537 -1.594538 16 6 0 -2.034370 -0.777986 -0.570711 17 1 0 -2.901516 -1.169734 -0.030593 18 1 0 -2.094665 -1.168522 -1.594547 19 6 0 2.344549 -0.000001 0.282754 20 1 0 2.243195 -0.000001 1.377818 21 1 0 3.404968 -0.000002 0.002770 22 8 0 1.726691 -1.143826 -0.272217 23 8 0 1.726694 1.143825 -0.272217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406877 1.1622974 1.0592405 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 674.9066090963 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000088 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055708 -0.000082105 -0.000014272 2 6 -0.000001952 0.000024166 -0.000058607 3 6 -0.000002251 -0.000024190 -0.000058699 4 6 0.000055850 0.000082123 -0.000014372 5 1 0.000008445 -0.000006842 0.000005149 6 1 0.000008347 0.000006912 0.000005157 7 6 -0.000001500 -0.000043651 0.000021145 8 1 -0.000001197 0.000010979 0.000005495 9 6 -0.000001010 0.000043676 0.000021238 10 1 -0.000001119 -0.000010982 0.000005493 11 1 -0.000002323 0.000015245 0.000005293 12 1 -0.000002408 -0.000015243 0.000005291 13 6 0.000011529 -0.000032027 0.000011177 14 1 -0.000009798 0.000003238 -0.000003611 15 1 -0.000003109 0.000002656 0.000004446 16 6 0.000011589 0.000032019 0.000011153 17 1 -0.000009757 -0.000003245 -0.000003657 18 1 -0.000003094 -0.000002680 0.000004436 19 6 0.000004750 -0.000000079 -0.000061576 20 1 -0.000010167 0.000000013 -0.000002615 21 1 -0.000015889 0.000000017 0.000024698 22 8 -0.000045276 -0.000011950 0.000043576 23 8 -0.000045368 0.000011950 0.000043663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082123 RMS 0.000026887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066688 RMS 0.000011599 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.03D-07 DEPred=-3.13D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.84D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05545 0.06535 0.06875 Eigenvalues --- 0.07563 0.07568 0.07741 0.07960 0.08391 Eigenvalues --- 0.08443 0.08785 0.09668 0.10147 0.10451 Eigenvalues --- 0.11750 0.12153 0.12470 0.14617 0.16000 Eigenvalues --- 0.16845 0.18528 0.20199 0.24227 0.24777 Eigenvalues --- 0.25538 0.25805 0.27425 0.28067 0.28582 Eigenvalues --- 0.30132 0.32887 0.32902 0.33020 0.33193 Eigenvalues --- 0.33195 0.33228 0.33341 0.33382 0.33906 Eigenvalues --- 0.34496 0.35086 0.35940 0.36215 0.36341 Eigenvalues --- 0.39100 0.39359 0.51262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.18250694D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12643 -0.02815 -0.18689 0.08283 0.00578 Iteration 1 RMS(Cart)= 0.00014407 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R2 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R3 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R4 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R5 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R6 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R7 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R10 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R11 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R12 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R13 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R14 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R15 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R16 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R17 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R18 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R19 2.94037 0.00002 0.00000 0.00008 0.00008 2.94045 R20 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R21 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R22 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R23 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R24 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R25 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 A1 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A2 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A3 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A4 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A5 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A6 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A7 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A8 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A9 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A10 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A11 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A12 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A13 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A14 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A15 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A16 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A17 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A18 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A19 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A20 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A21 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A22 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A23 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A24 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A25 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A26 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A27 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A28 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A29 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A30 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A31 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A32 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A33 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A35 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A36 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A37 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A39 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A40 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A41 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A44 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A45 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A48 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A49 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A50 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 D1 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94631 D2 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D3 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D4 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D5 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D6 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06476 D7 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D8 -1.06150 0.00000 0.00009 0.00001 0.00010 -1.06141 D9 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.12050 0.00000 0.00003 0.00000 0.00003 -2.12047 D12 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D13 2.12051 0.00000 -0.00003 0.00000 -0.00004 2.12048 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D16 -2.13730 0.00000 -0.00004 0.00010 0.00006 -2.13724 D17 2.02538 0.00000 0.00000 0.00010 0.00009 2.02547 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.86416 -0.00001 -0.00030 -0.00015 -0.00045 -1.86461 D20 0.22450 0.00000 -0.00025 -0.00016 -0.00040 0.22410 D21 2.30601 -0.00001 -0.00029 -0.00010 -0.00039 2.30562 D22 -2.14370 0.00000 0.00010 -0.00006 0.00003 -2.14366 D23 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D24 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D25 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12539 D26 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D27 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D28 -1.08160 0.00001 0.00005 0.00005 0.00010 -1.08150 D29 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D30 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D31 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D32 -1.16828 0.00000 0.00001 0.00001 0.00002 -1.16827 D33 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D34 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D35 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D36 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D37 0.94625 0.00000 0.00004 0.00001 0.00005 0.94630 D38 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D39 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D40 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D41 -1.03109 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D42 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D43 -1.08329 0.00000 0.00003 0.00002 0.00005 -1.08325 D44 1.06475 0.00000 -0.00004 0.00004 0.00001 1.06475 D45 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D46 -0.99705 0.00001 -0.00002 0.00001 0.00000 -0.99705 D47 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D48 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12538 D49 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D50 1.00791 0.00001 0.00005 0.00000 0.00005 1.00795 D51 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D52 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D53 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D54 1.08160 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D55 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D56 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D57 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D58 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D59 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D60 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D61 -0.22451 0.00000 0.00025 0.00016 0.00041 -0.22410 D62 1.86416 0.00001 0.00030 0.00015 0.00045 1.86461 D63 -2.30602 0.00001 0.00029 0.00011 0.00040 -2.30562 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -3.14071 0.00000 0.00008 -0.00006 0.00002 -3.14069 D66 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D70 -2.10975 0.00000 0.00003 0.00000 0.00004 -2.10971 D71 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D74 2.10975 0.00000 -0.00004 -0.00001 -0.00004 2.10971 D75 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.73777 0.00000 0.00029 0.00028 0.00057 1.73834 D78 -2.43387 -0.00001 0.00035 0.00008 0.00042 -2.43345 D79 -0.37484 0.00001 0.00042 0.00027 0.00069 -0.37415 D80 -1.73776 0.00000 -0.00029 -0.00028 -0.00057 -1.73834 D81 2.43387 0.00001 -0.00035 -0.00008 -0.00042 2.43345 D82 0.37485 -0.00001 -0.00042 -0.00027 -0.00069 0.37416 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.964332D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5493 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5538 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,22) 1.425 -DE/DX = 0.0001 ! ! R5 R(2,7) 1.511 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,9) 1.511 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,23) 1.425 -DE/DX = 0.0001 ! ! R14 R(7,8) 1.0866 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3387 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0941 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0974 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0941 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0974 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0997 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0968 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4135 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4135 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.5188 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.3556 -DE/DX = 0.0 ! ! A3 A(2,1,22) 113.7505 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.9964 -DE/DX = 0.0 ! ! A5 A(4,1,22) 104.9215 -DE/DX = 0.0 ! ! A6 A(5,1,22) 107.2744 -DE/DX = 0.0 ! ! A7 A(1,2,7) 108.8345 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.7826 -DE/DX = 0.0 ! ! A9 A(1,2,16) 106.0767 -DE/DX = 0.0 ! ! A10 A(7,2,12) 112.5825 -DE/DX = 0.0 ! ! A11 A(7,2,16) 108.2597 -DE/DX = 0.0 ! ! A12 A(12,2,16) 111.069 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.8345 -DE/DX = 0.0 ! ! A14 A(4,3,11) 109.7826 -DE/DX = 0.0 ! ! A15 A(4,3,13) 106.0767 -DE/DX = 0.0 ! ! A16 A(9,3,11) 112.5825 -DE/DX = 0.0 ! ! A17 A(9,3,13) 108.2598 -DE/DX = 0.0 ! ! A18 A(11,3,13) 111.0691 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.5188 -DE/DX = 0.0 ! ! A20 A(1,4,6) 111.9965 -DE/DX = 0.0 ! ! A21 A(1,4,23) 104.9215 -DE/DX = 0.0 ! ! A22 A(3,4,6) 109.3556 -DE/DX = 0.0 ! ! A23 A(3,4,23) 113.7505 -DE/DX = 0.0 ! ! A24 A(6,4,23) 107.2744 -DE/DX = 0.0 ! ! A25 A(2,7,8) 121.5123 -DE/DX = 0.0 ! ! A26 A(2,7,9) 114.4404 -DE/DX = 0.0 ! ! A27 A(8,7,9) 124.0472 -DE/DX = 0.0 ! ! A28 A(3,9,7) 114.4404 -DE/DX = 0.0 ! ! A29 A(3,9,10) 121.5123 -DE/DX = 0.0 ! ! A30 A(7,9,10) 124.0472 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.2239 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.5384 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.98 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.8463 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.2239 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.5384 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.98 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.8463 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8328 -DE/DX = 0.0 ! ! A43 A(20,19,21) 110.0783 -DE/DX = 0.0 ! ! A44 A(20,19,22) 110.5275 -DE/DX = 0.0 ! ! A45 A(20,19,23) 110.5275 -DE/DX = 0.0 ! ! A46 A(21,19,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(21,19,23) 108.8076 -DE/DX = 0.0 ! ! A48 A(22,19,23) 108.0349 -DE/DX = 0.0 ! ! A49 A(1,22,19) 108.7576 -DE/DX = 0.0 ! ! A50 A(4,23,19) 108.7576 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -54.2166 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -177.8497 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 62.0679 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) -177.2903 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 59.0766 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -61.0059 -DE/DX = 0.0 ! ! D7 D(22,1,2,7) 62.8133 -DE/DX = 0.0 ! ! D8 D(22,1,2,12) -60.8198 -DE/DX = 0.0 ! ! D9 D(22,1,2,16) 179.0978 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -121.4959 -DE/DX = 0.0 ! ! D12 D(2,1,4,23) 122.4586 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 121.4963 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0002 -DE/DX = 0.0 ! ! D15 D(5,1,4,23) -116.0452 -DE/DX = 0.0 ! ! D16 D(22,1,4,3) -122.4583 -DE/DX = 0.0 ! ! D17 D(22,1,4,6) 116.0456 -DE/DX = 0.0 ! ! D18 D(22,1,4,23) 0.0002 -DE/DX = 0.0 ! ! D19 D(2,1,22,19) -106.8086 -DE/DX = 0.0 ! ! D20 D(4,1,22,19) 12.8629 -DE/DX = 0.0 ! ! D21 D(5,1,22,19) 132.1245 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -122.8247 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 57.1264 -DE/DX = 0.0 ! ! D24 D(12,2,7,8) -0.876 -DE/DX = 0.0 ! ! D25 D(12,2,7,9) 179.0751 -DE/DX = 0.0 ! ! D26 D(16,2,7,8) 122.2998 -DE/DX = 0.0 ! ! D27 D(16,2,7,9) -57.7491 -DE/DX = 0.0 ! ! D28 D(1,2,16,13) -61.971 -DE/DX = 0.0 ! ! D29 D(1,2,16,17) 176.3907 -DE/DX = 0.0 ! ! D30 D(1,2,16,18) 59.7006 -DE/DX = 0.0 ! ! D31 D(7,2,16,13) 54.7006 -DE/DX = 0.0 ! ! D32 D(7,2,16,17) -66.9377 -DE/DX = 0.0 ! ! D33 D(7,2,16,18) 176.3722 -DE/DX = 0.0 ! ! D34 D(12,2,16,13) 178.7878 -DE/DX = 0.0 ! ! D35 D(12,2,16,17) 57.1495 -DE/DX = 0.0 ! ! D36 D(12,2,16,18) -59.5407 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 54.2164 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) 177.2901 -DE/DX = 0.0 ! ! D39 D(9,3,4,23) -62.8135 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) 177.8494 -DE/DX = 0.0 ! ! D41 D(11,3,4,6) -59.0768 -DE/DX = 0.0 ! ! D42 D(11,3,4,23) 60.8195 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -62.0681 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) 61.0056 -DE/DX = 0.0 ! ! D45 D(13,3,4,23) -179.098 -DE/DX = 0.0 ! ! D46 D(4,3,9,7) -57.1267 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 122.8247 -DE/DX = 0.0 ! ! D48 D(11,3,9,7) -179.0753 -DE/DX = 0.0 ! ! D49 D(11,3,9,10) 0.8761 -DE/DX = 0.0 ! ! D50 D(13,3,9,7) 57.7488 -DE/DX = 0.0 ! ! D51 D(13,3,9,10) -122.2999 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -176.3907 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) -59.7006 -DE/DX = 0.0 ! ! D54 D(4,3,13,16) 61.9709 -DE/DX = 0.0 ! ! D55 D(9,3,13,14) 66.9376 -DE/DX = 0.0 ! ! D56 D(9,3,13,15) -176.3722 -DE/DX = 0.0 ! ! D57 D(9,3,13,16) -54.7007 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -57.1496 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) 59.5406 -DE/DX = 0.0 ! ! D60 D(11,3,13,16) -178.7879 -DE/DX = 0.0 ! ! D61 D(1,4,23,19) -12.8633 -DE/DX = 0.0 ! ! D62 D(3,4,23,19) 106.8083 -DE/DX = 0.0 ! ! D63 D(6,4,23,19) -132.1249 -DE/DX = 0.0 ! ! D64 D(2,7,9,3) 0.0002 -DE/DX = 0.0 ! ! D65 D(2,7,9,10) -179.9497 -DE/DX = 0.0 ! ! D66 D(8,7,9,3) 179.9499 -DE/DX = 0.0 ! ! D67 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0001 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.5731 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.8796 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.573 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5473 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.8797 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5472 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0001 -DE/DX = 0.0 ! ! D77 D(20,19,22,1) 99.5667 -DE/DX = 0.0 ! ! D78 D(21,19,22,1) -139.4504 -DE/DX = 0.0 ! ! D79 D(23,19,22,1) -21.477 -DE/DX = 0.0 ! ! D80 D(20,19,23,4) -99.5666 -DE/DX = 0.0 ! ! D81 D(21,19,23,4) 139.4506 -DE/DX = 0.0 ! ! D82 D(22,19,23,4) 21.4772 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434771 0.776848 -0.760993 2 6 0 0.733228 1.294544 0.115451 3 6 0 0.733150 -1.294566 0.115687 4 6 0 -0.434817 -0.776959 -0.760854 5 1 0 -0.339218 1.187655 -1.773732 6 1 0 -0.339283 -1.187954 -1.773518 7 6 0 0.628077 0.669491 1.487107 8 1 0 0.558499 1.277964 2.384730 9 6 0 0.628034 -0.669258 1.487228 10 1 0 0.558416 -1.277563 2.384962 11 1 0 0.714154 -2.387811 0.149849 12 1 0 0.714300 2.387796 0.149415 13 6 0 2.039104 -0.778101 -0.557242 14 1 0 2.903876 -1.169824 -0.013314 15 1 0 2.103848 -1.168737 -1.580769 16 6 0 2.039151 0.777878 -0.557385 17 1 0 2.903946 1.169649 -0.013528 18 1 0 2.103917 1.168322 -1.580983 19 6 0 -2.343468 0.000093 0.277063 20 1 0 -2.246885 0.000186 1.372557 21 1 0 -3.402657 0.000100 -0.007538 22 8 0 -1.723165 1.143852 -0.275311 23 8 0 -1.723234 -1.143800 -0.275111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549318 0.000000 3 C 2.534435 2.589111 0.000000 4 C 1.553806 2.534436 1.549318 0.000000 5 H 1.097057 2.174989 3.298681 2.212413 0.000000 6 H 2.212413 3.298679 2.174988 1.097057 2.375609 7 C 2.489001 1.511022 2.397781 2.876680 3.440526 8 H 3.336656 2.276056 3.434672 3.886396 4.255215 9 C 2.876677 2.397781 1.511022 2.489000 3.875250 10 H 3.886394 3.434672 2.276056 3.336656 4.917090 11 H 3.487797 3.682565 1.093943 2.178155 4.194486 12 H 2.178155 1.093943 3.682565 3.487797 2.499746 13 C 2.929068 2.540411 1.557269 2.482286 3.316694 14 H 3.936384 3.286549 2.178131 3.443839 4.378863 15 H 3.301805 3.289911 2.184630 2.696400 3.399763 16 C 2.482287 1.557269 2.540411 2.929067 2.702601 17 H 3.443839 2.178130 3.286550 3.936383 3.690088 18 H 2.696400 2.184630 3.289911 3.301802 2.450803 19 C 2.307386 3.341823 3.341820 2.307386 3.103721 20 H 2.904996 3.483785 3.483779 2.904994 3.866318 21 H 3.159015 4.335465 4.335463 3.159015 3.730199 22 O 1.424969 2.491841 3.483137 2.363283 2.040219 23 O 2.363282 3.483140 2.491841 1.424969 3.097910 6 7 8 9 10 6 H 0.000000 7 C 3.875250 0.000000 8 H 4.917092 1.086650 0.000000 9 C 3.440525 1.338749 2.145231 0.000000 10 H 4.255214 2.145231 2.555527 1.086650 0.000000 11 H 2.499746 3.338078 4.296141 2.179317 2.500526 12 H 4.194484 2.179317 2.500526 3.338078 4.296141 13 C 2.702598 2.875045 3.882628 2.486529 3.331436 14 H 3.690086 3.288404 4.152478 2.771579 3.356265 15 H 2.450799 3.868959 4.909137 3.440946 4.257608 16 C 3.316689 2.486528 3.331435 2.875047 3.882630 17 H 4.378857 2.771578 3.356263 3.288407 4.152482 18 H 3.399755 3.440946 4.257607 3.868960 4.909139 19 C 3.103723 3.277557 3.807443 3.277553 3.807437 20 H 3.866318 2.954065 3.244594 2.954059 3.244584 21 H 3.730203 4.350732 4.800691 4.350728 4.800685 22 O 3.097914 2.976487 3.507106 3.452832 4.259802 23 O 2.040219 3.452839 4.259812 2.976490 3.507108 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201508 3.503909 0.000000 14 H 2.510975 4.180597 1.094137 0.000000 15 H 2.532278 4.192053 1.097449 1.759819 0.000000 16 C 3.503909 2.201507 1.555979 2.199388 2.200184 17 H 4.180598 2.510973 2.199388 2.339473 2.926507 18 H 4.192052 2.532278 2.200184 2.926508 2.337059 19 C 3.881665 3.881670 4.528641 5.384018 4.959468 20 H 3.995660 3.995670 4.764406 5.460761 5.386780 21 H 4.761830 4.761834 5.524540 6.414134 5.844898 22 O 4.312067 2.769300 4.234154 5.179889 4.658145 23 O 2.769299 4.312071 3.790583 4.634583 4.043751 16 17 18 19 20 16 C 0.000000 17 H 1.094137 0.000000 18 H 1.097449 1.759819 0.000000 19 C 4.528642 5.384019 4.959469 0.000000 20 H 4.764409 5.460764 5.386783 1.099744 0.000000 21 H 5.524540 6.414135 5.844898 1.096758 1.800131 22 O 3.790583 4.634582 4.043752 1.413533 2.073096 23 O 4.234154 5.179890 4.658142 1.413534 2.073096 21 22 23 21 H 0.000000 22 O 2.049528 0.000000 23 O 2.049528 2.287651 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440415 -0.776902 -0.763539 2 6 0 -0.731376 -1.294556 0.107853 3 6 0 -0.731373 1.294555 0.107862 4 6 0 0.440416 0.776905 -0.763536 5 1 0 0.349287 -1.187801 -1.776649 6 1 0 0.349283 1.187808 -1.776643 7 6 0 -0.632220 -0.669379 1.479899 8 1 0 -0.566535 -1.277772 2.377870 9 6 0 -0.632216 0.669370 1.479903 10 1 0 -0.566527 1.277756 2.377878 11 1 0 -0.712558 2.387803 0.142011 12 1 0 -0.712565 -2.387804 0.141995 13 6 0 -2.034369 0.777993 -0.570705 14 1 0 -2.901513 1.169739 -0.030583 15 1 0 -2.094664 1.168537 -1.594538 16 6 0 -2.034370 -0.777986 -0.570711 17 1 0 -2.901516 -1.169734 -0.030593 18 1 0 -2.094665 -1.168522 -1.594547 19 6 0 2.344549 -0.000001 0.282754 20 1 0 2.243195 -0.000001 1.377818 21 1 0 3.404968 -0.000002 0.002770 22 8 0 1.726691 -1.143826 -0.272217 23 8 0 1.726694 1.143825 -0.272217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406877 1.1622974 1.0592405 ********************************************************************** 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00018 0.70223 -0.70255 2 2S -0.00011 0.00017 -0.00039 0.03514 -0.03645 3 2PX -0.00026 0.00021 0.00002 0.00041 -0.00029 4 2PY 0.00009 -0.00010 -0.00016 0.00008 0.00005 5 2PZ -0.00011 0.00007 -0.00002 0.00038 -0.00042 6 3S 0.00156 -0.00121 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113 4YY 0.10358 0.02097 -0.01660 0.12445 0.03498 114 4ZZ 0.32756 -0.28184 -0.10431 0.01586 0.08847 115 4XY 0.26360 0.11412 -0.02519 -0.01339 0.03233 116 4XZ 0.17290 -0.13624 -0.07254 -0.00269 -0.20421 117 4YZ -0.36713 -0.44319 -0.02917 0.10119 0.02429 118 14 H 1S 0.44520 -0.12622 -0.06921 0.12581 -0.06059 119 2S 0.04362 -0.28355 -0.03624 0.11442 0.01438 120 15 H 1S -0.40780 0.22997 0.04021 -0.04111 -0.00071 121 2S 0.00719 0.29538 0.07591 -0.15303 0.04137 122 16 C 1S 0.01036 -0.01216 -0.00759 -0.00152 0.01475 123 2S 0.00304 -0.17774 -0.09087 -0.49312 0.05432 124 2PX 0.01742 -0.05663 -0.01573 -0.16861 -0.07282 125 2PY -0.02806 -0.00285 -0.01635 -0.02349 0.02455 126 2PZ -0.08480 0.06720 -0.03578 -0.11320 -0.05554 127 3S -0.32607 0.54359 0.09369 0.02471 -0.51919 128 3PX 0.06701 0.45992 0.02537 -0.06801 -0.29493 129 3PY 0.05434 0.21552 0.05790 0.02968 -0.07231 130 3PZ -0.39697 -0.83900 0.12587 0.42609 -0.07726 131 4XX -0.41155 -0.25561 0.10880 0.22912 -0.09223 132 4YY 0.10358 -0.02096 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0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00077 0.00000 0.00000 0.00000 177 2PX -0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00636 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 3S 0.00000 -0.00601 0.00000 -0.00003 -0.00031 181 3PX -0.00156 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02523 0.00000 -0.00010 0.00008 183 3PZ 0.00000 0.00000 0.00039 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00008 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 0.00003 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00070 172 4XY 0.00000 0.00149 173 4XZ 0.00000 0.00000 0.00051 174 4YZ 0.00000 0.00000 0.00000 0.00133 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07570 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04133 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 0.00002 0.00000 0.00000 0.00000 -0.04166 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 0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00055 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 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 0.49751 177 2PX 0.00000 0.59357 178 2PY 0.00000 0.00000 0.66305 179 2PZ 0.00000 0.00000 0.00000 0.77395 180 3S 0.45674 0.00000 0.00000 0.00000 0.77606 181 3PX 0.00000 0.17781 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21461 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.26392 0.00000 184 4XX -0.00029 0.00000 0.00000 0.00000 -0.00132 185 4YY -0.00473 0.00000 0.00000 0.00000 -0.01321 186 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00727 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 0.22228 182 3PY 0.00000 0.27957 183 3PZ 0.00000 0.00000 0.36459 184 4XX 0.00000 0.00000 0.00000 0.00111 185 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 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 0.00070 187 4XY 0.00000 0.00149 188 4XZ 0.00000 0.00000 0.00051 189 4YZ 0.00000 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.99261 2 2S 0.69756 3 2PX 0.60435 4 2PY 0.70764 5 2PZ 0.71347 6 3S 0.48199 7 3PX 0.13255 8 3PY 0.23491 9 3PZ 0.25930 10 4XX 0.00637 11 4YY -0.00086 12 4ZZ 0.00668 13 4XY 0.01078 14 4XZ 0.01509 15 4YZ 0.00783 16 2 C 1S 1.99291 17 2S 0.68139 18 2PX 0.68370 19 2PY 0.72317 20 2PZ 0.69257 21 3S 0.58887 22 3PX 0.23186 23 3PY 0.29443 24 3PZ 0.23490 25 4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 31 3 C 1S 1.99291 32 2S 0.68139 33 2PX 0.68370 34 2PY 0.72317 35 2PZ 0.69257 36 3S 0.58887 37 3PX 0.23186 38 3PY 0.29443 39 3PZ 0.23490 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99261 47 2S 0.69756 48 2PX 0.60435 49 2PY 0.70764 50 2PZ 0.71347 51 3S 0.48199 52 3PX 0.13255 53 3PY 0.23491 54 3PZ 0.25930 55 4XX 0.00637 56 4YY -0.00086 57 4ZZ 0.00668 58 4XY 0.01078 59 4XZ 0.01509 60 4YZ 0.00783 61 5 H 1S 0.53916 62 2S 0.32744 63 6 H 1S 0.53916 64 2S 0.32744 65 7 C 1S 1.99210 66 2S 0.70555 67 2PX 0.57244 68 2PY 0.76837 69 2PZ 0.71952 70 3S 0.52502 71 3PX 0.42257 72 3PY 0.19649 73 3PZ 0.20269 74 4XX -0.02404 75 4YY 0.00293 76 4ZZ 0.00779 77 4XY 0.00574 78 4XZ 0.00254 79 4YZ 0.01428 80 8 H 1S 0.53063 81 2S 0.33829 82 9 C 1S 1.99210 83 2S 0.70555 84 2PX 0.57244 85 2PY 0.76837 86 2PZ 0.71952 87 3S 0.52502 88 3PX 0.42257 89 3PY 0.19649 90 3PZ 0.20269 91 4XX -0.02404 92 4YY 0.00293 93 4ZZ 0.00779 94 4XY 0.00574 95 4XZ 0.00254 96 4YZ 0.01428 97 10 H 1S 0.53063 98 2S 0.33829 99 11 H 1S 0.53453 100 2S 0.33361 101 12 H 1S 0.53453 102 2S 0.33361 103 13 C 1S 1.99223 104 2S 0.68010 105 2PX 0.69711 106 2PY 0.68298 107 2PZ 0.71298 108 3S 0.59657 109 3PX 0.29641 110 3PY 0.27492 111 3PZ 0.31778 112 4XX 0.00155 113 4YY -0.00242 114 4ZZ 0.00533 115 4XY 0.00710 116 4XZ 0.00687 117 4YZ 0.00696 118 14 H 1S 0.53091 119 2S 0.32221 120 15 H 1S 0.53121 121 2S 0.33293 122 16 C 1S 1.99223 123 2S 0.68010 124 2PX 0.69711 125 2PY 0.68298 126 2PZ 0.71298 127 3S 0.59657 128 3PX 0.29641 129 3PY 0.27492 130 3PZ 0.31778 131 4XX 0.00155 132 4YY -0.00242 133 4ZZ 0.00533 134 4XY 0.00710 135 4XZ 0.00687 136 4YZ 0.00696 137 17 H 1S 0.53091 138 2S 0.32221 139 18 H 1S 0.53121 140 2S 0.33293 141 19 C 1S 1.99195 142 2S 0.70945 143 2PX 0.71839 144 2PY 0.53872 145 2PZ 0.73217 146 3S 0.44131 147 3PX 0.23053 148 3PY 0.10518 149 3PZ 0.24303 150 4XX 0.01302 151 4YY 0.00460 152 4ZZ 0.01385 153 4XY 0.01904 154 4XZ 0.00722 155 4YZ 0.02011 156 20 H 1S 0.54247 157 2S 0.33106 158 21 H 1S 0.54209 159 2S 0.31911 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87749 163 2PY 0.96182 164 2PZ 1.07858 165 3S 1.01987 166 3PX 0.47568 167 3PY 0.56538 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96182 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892629 0.343219 -0.048107 0.331143 0.365725 -0.034798 2 C 0.343219 5.082384 0.008009 -0.048107 -0.064674 0.002838 3 C -0.048107 0.008009 5.082384 0.343219 0.002838 -0.064674 4 C 0.331143 -0.048107 0.343219 4.892629 -0.034798 0.365725 5 H 0.365725 -0.064674 0.002838 -0.034798 0.627300 -0.005568 6 H -0.034798 0.002838 -0.064674 0.365725 -0.005568 0.627300 7 C -0.026687 0.360505 -0.045469 -0.028431 0.005960 0.000872 8 H 0.002309 -0.042708 0.005446 0.000063 -0.000173 0.000019 9 C -0.028431 -0.045469 0.360505 -0.026687 0.000872 0.005960 10 H 0.000063 0.005446 -0.042708 0.002309 0.000019 -0.000173 11 H 0.005480 0.000148 0.369219 -0.037270 -0.000193 -0.003932 12 H -0.037270 0.369219 0.000148 0.005480 -0.003932 -0.000193 13 C -0.016249 -0.043914 0.327552 -0.033795 0.000491 0.000160 14 H 0.000220 0.001518 -0.025572 0.003783 0.000020 -0.000230 15 H 0.001435 0.001133 -0.036319 -0.005205 -0.000441 0.006535 16 C -0.033795 0.327552 -0.043914 -0.016249 0.000160 0.000491 17 H 0.003783 -0.025572 0.001518 0.000220 -0.000230 0.000020 18 H -0.005205 -0.036319 0.001133 0.001435 0.006535 -0.000441 19 C -0.059601 0.000408 0.000408 -0.059601 0.006309 0.006309 20 H 0.001235 0.002649 0.002649 0.001235 -0.000527 -0.000527 21 H 0.003252 -0.000444 -0.000444 0.003252 0.000260 0.000260 22 O 0.246286 -0.049862 0.000024 -0.036360 -0.041649 0.002296 23 O -0.036360 0.000024 -0.049862 0.246286 0.002296 -0.041649 7 8 9 10 11 12 1 C -0.026687 0.002309 -0.028431 0.000063 0.005480 -0.037270 2 C 0.360505 -0.042708 -0.045469 0.005446 0.000148 0.369219 3 C -0.045469 0.005446 0.360505 -0.042708 0.369219 0.000148 4 C -0.028431 0.000063 -0.026687 0.002309 -0.037270 0.005480 5 H 0.005960 -0.000173 0.000872 0.000019 -0.000193 -0.003932 6 H 0.000872 0.000019 0.005960 -0.000173 -0.003932 -0.000193 7 C 4.941697 0.367828 0.664726 -0.047095 0.006232 -0.036686 8 H 0.367828 0.592201 -0.047095 -0.006758 -0.000137 -0.005661 9 C 0.664726 -0.047095 4.941697 0.367828 -0.036686 0.006232 10 H -0.047095 -0.006758 0.367828 0.592201 -0.005661 -0.000137 11 H 0.006232 -0.000137 -0.036686 -0.005661 0.606830 0.000001 12 H -0.036686 -0.005661 0.006232 -0.000137 0.000001 0.606830 13 C -0.030771 -0.000116 -0.029883 0.003026 -0.036562 0.005288 14 H 0.002201 -0.000009 -0.004543 0.000506 -0.002562 -0.000133 15 H 0.000968 0.000018 0.005205 -0.000170 -0.001858 -0.000157 16 C -0.029883 0.003026 -0.030771 -0.000116 0.005288 -0.036562 17 H -0.004543 0.000506 0.002201 -0.000009 -0.000133 -0.002562 18 H 0.005205 -0.000170 0.000968 0.000018 -0.000157 -0.001858 19 C 0.001171 -0.000082 0.001171 -0.000082 -0.000365 -0.000365 20 H 0.001422 0.000313 0.001422 0.000313 0.000090 0.000090 21 H 0.000368 -0.000003 0.000368 -0.000003 -0.000004 -0.000004 22 O 0.005344 0.000132 -0.000935 -0.000027 -0.000065 0.000432 23 O -0.000935 -0.000027 0.005344 0.000132 0.000432 -0.000065 13 14 15 16 17 18 1 C -0.016249 0.000220 0.001435 -0.033795 0.003783 -0.005205 2 C -0.043914 0.001518 0.001133 0.327552 -0.025572 -0.036319 3 C 0.327552 -0.025572 -0.036319 -0.043914 0.001518 0.001133 4 C -0.033795 0.003783 -0.005205 -0.016249 0.000220 0.001435 5 H 0.000491 0.000020 -0.000441 0.000160 -0.000230 0.006535 6 H 0.000160 -0.000230 0.006535 0.000491 0.000020 -0.000441 7 C -0.030771 0.002201 0.000968 -0.029883 -0.004543 0.005205 8 H -0.000116 -0.000009 0.000018 0.003026 0.000506 -0.000170 9 C -0.029883 -0.004543 0.005205 -0.030771 0.002201 0.000968 10 H 0.003026 0.000506 -0.000170 -0.000116 -0.000009 0.000018 11 H -0.036562 -0.002562 -0.001858 0.005288 -0.000133 -0.000157 12 H 0.005288 -0.000133 -0.000157 -0.036562 -0.002562 -0.001858 13 C 5.111680 0.367223 0.360620 0.351543 -0.030269 -0.032473 14 H 0.367223 0.583397 -0.036783 -0.030269 -0.009863 0.004279 15 H 0.360620 -0.036783 0.605968 -0.032473 0.004279 -0.008683 16 C 0.351543 -0.030269 -0.032473 5.111681 0.367223 0.360620 17 H -0.030269 -0.009863 0.004279 0.367223 0.583397 -0.036783 18 H -0.032473 0.004279 -0.008683 0.360620 -0.036783 0.605968 19 C -0.000047 0.000002 -0.000008 -0.000047 0.000002 -0.000008 20 H -0.000086 0.000001 -0.000003 -0.000086 0.000001 -0.000003 21 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 22 O 0.000215 0.000001 0.000001 0.002811 -0.000061 0.000069 23 O 0.002811 -0.000061 0.000069 0.000215 0.000001 0.000001 19 20 21 22 23 1 C -0.059601 0.001235 0.003252 0.246286 -0.036360 2 C 0.000408 0.002649 -0.000444 -0.049862 0.000024 3 C 0.000408 0.002649 -0.000444 0.000024 -0.049862 4 C -0.059601 0.001235 0.003252 -0.036360 0.246286 5 H 0.006309 -0.000527 0.000260 -0.041649 0.002296 6 H 0.006309 -0.000527 0.000260 0.002296 -0.041649 7 C 0.001171 0.001422 0.000368 0.005344 -0.000935 8 H -0.000082 0.000313 -0.000003 0.000132 -0.000027 9 C 0.001171 0.001422 0.000368 -0.000935 0.005344 10 H -0.000082 0.000313 -0.000003 -0.000027 0.000132 11 H -0.000365 0.000090 -0.000004 -0.000065 0.000432 12 H -0.000365 0.000090 -0.000004 0.000432 -0.000065 13 C -0.000047 -0.000086 0.000014 0.000215 0.002811 14 H 0.000002 0.000001 0.000000 0.000001 -0.000061 15 H -0.000008 -0.000003 0.000000 0.000001 0.000069 16 C -0.000047 -0.000086 0.000014 0.002811 0.000215 17 H 0.000002 0.000001 0.000000 -0.000061 0.000001 18 H -0.000008 -0.000003 0.000000 0.000069 0.000001 19 C 4.639604 0.358832 0.364983 0.264797 0.264797 20 H 0.358832 0.673620 -0.069858 -0.049626 -0.049626 21 H 0.364983 -0.069858 0.627352 -0.034085 -0.034085 22 O 0.264797 -0.049626 -0.034085 8.247638 -0.048661 23 O 0.264797 -0.049626 -0.034085 -0.048661 8.247638 Mulliken charges: 1 1 C 0.129724 2 C -0.147984 3 C -0.147984 4 C 0.129724 5 H 0.133402 6 H 0.133402 7 C -0.113997 8 H 0.131078 9 C -0.113997 10 H 0.131078 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.146875 15 H 0.135870 16 C -0.276459 17 H 0.146875 18 H 0.135870 19 C 0.211413 20 H 0.126467 21 H 0.138806 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263126 2 C -0.016119 3 C -0.016118 4 C 0.263126 7 C 0.017080 9 C 0.017080 13 C 0.006286 16 C 0.006286 19 C 0.476685 22 O -0.508716 23 O -0.508716 Electronic spatial extent (au): = 1343.1039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7029 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= -0.0001 XXXZ= 5.4138 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066090963D+02 E-N=-2.515053749253D+03 KE= 4.960199756077D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988643 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655556 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188452 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470878 28 O -0.425411 1.185421 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552675 32 O -0.380534 1.272571 33 O -0.377141 1.418577 34 O -0.348714 1.567188 35 O -0.344939 1.574100 36 O -0.325571 2.237087 37 O -0.309059 1.459702 38 O -0.302317 1.580023 39 O -0.261941 1.612205 40 O -0.257652 2.138167 41 O -0.232181 1.732967 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288847 45 V 0.116761 0.925706 46 V 0.126804 1.647532 47 V 0.139418 1.036994 48 V 0.145294 1.227535 49 V 0.145501 1.326050 50 V 0.161939 1.279272 51 V 0.163583 1.437122 52 V 0.165199 1.462191 53 V 0.184129 1.231464 54 V 0.185444 1.244470 55 V 0.195132 1.330528 56 V 0.206792 1.720924 57 V 0.211609 1.642424 58 V 0.224739 1.678892 59 V 0.228396 1.345005 60 V 0.238405 2.262704 61 V 0.239835 1.342937 62 V 0.256816 1.671846 63 V 0.284357 1.908815 64 V 0.316901 2.134024 65 V 0.344926 1.940993 66 V 0.412314 2.084146 67 V 0.414580 2.306833 68 V 0.482693 1.591793 69 V 0.507010 2.120538 70 V 0.527164 1.955140 71 V 0.535601 1.884545 72 V 0.540798 2.627002 73 V 0.559943 2.117040 74 V 0.564685 2.336905 75 V 0.581442 1.864691 76 V 0.596312 2.428202 77 V 0.607634 2.275309 78 V 0.616797 2.488706 79 V 0.637086 2.072865 80 V 0.639006 2.727390 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258097 84 V 0.708335 2.306678 85 V 0.730287 2.110505 86 V 0.752589 2.250408 87 V 0.794190 2.417480 88 V 0.802983 2.483148 89 V 0.817738 2.356044 90 V 0.825673 2.815878 91 V 0.838850 2.570426 92 V 0.841881 2.706109 93 V 0.854249 2.520592 94 V 0.856024 2.398283 95 V 0.857284 2.699940 96 V 0.876614 2.743623 97 V 0.888610 2.396608 98 V 0.889500 2.818866 99 V 0.899358 2.612435 100 V 0.919023 2.545507 101 V 0.931548 2.697234 102 V 0.948392 2.792773 103 V 0.962358 2.762708 104 V 0.964049 2.503742 105 V 0.977223 2.597605 106 V 1.008643 2.595915 107 V 1.070069 2.655765 108 V 1.107316 2.604105 109 V 1.108403 2.749575 110 V 1.147202 2.600382 111 V 1.178598 2.470602 112 V 1.195583 2.769837 113 V 1.215934 2.252885 114 V 1.272005 2.385674 115 V 1.284792 2.421368 116 V 1.300879 2.671124 117 V 1.385274 2.960370 118 V 1.393039 2.854087 119 V 1.479626 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566465 2.836015 123 V 1.618788 2.806168 124 V 1.636165 2.820496 125 V 1.681342 2.894474 126 V 1.707063 3.007276 127 V 1.707862 2.953002 128 V 1.712531 3.023378 129 V 1.746573 3.099277 130 V 1.749883 3.004563 131 V 1.761733 3.038214 132 V 1.798944 3.075327 133 V 1.834617 3.160424 134 V 1.851491 3.053067 135 V 1.865302 3.147533 136 V 1.878027 3.566521 137 V 1.928308 3.416689 138 V 1.957435 3.268098 139 V 1.959291 3.421993 140 V 1.999321 3.447028 141 V 2.013071 3.952874 142 V 2.026601 3.614265 143 V 2.043208 3.410281 144 V 2.045763 3.629240 145 V 2.059921 3.704475 146 V 2.110503 3.472697 147 V 2.117960 3.452021 148 V 2.137187 3.626202 149 V 2.218586 3.817086 150 V 2.222345 3.630896 151 V 2.245368 3.718392 152 V 2.250940 3.954288 153 V 2.282064 3.635577 154 V 2.285167 3.656073 155 V 2.310644 3.676157 156 V 2.364173 3.797313 157 V 2.417372 3.754904 158 V 2.420579 3.906936 159 V 2.446787 3.920772 160 V 2.454273 3.866001 161 V 2.483784 3.936188 162 V 2.494379 3.967508 163 V 2.546862 4.033788 164 V 2.589886 4.107258 165 V 2.630360 4.334967 166 V 2.667282 4.166695 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205268 171 V 2.743157 4.380076 172 V 2.819706 4.336332 173 V 2.843540 4.520621 174 V 2.878589 4.677369 175 V 2.888331 4.567136 176 V 2.937283 4.677535 177 V 2.970389 4.504518 178 V 3.145814 5.105370 179 V 4.028668 10.807892 180 V 4.182259 10.211087 181 V 4.204135 10.679780 182 V 4.275298 10.184720 183 V 4.293749 10.399078 184 V 4.418463 10.691719 185 V 4.422060 10.511258 186 V 4.564749 10.565205 187 V 4.570098 10.684283 188 V 4.723816 11.154862 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199756077D+02 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RB3LYP|6-31G(d)|C9H12O2|ALS15|07-F eb-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.43477 10073,0.7768478,-0.7609928602|C,0.7332282515,1.2945442898,0.1154513583 |C,0.7331498382,-1.2945664311,0.1156866911|C,-0.4348167174,-0.77695860 22,-0.7608536837|H,-0.3392175353,1.1876553986,-1.7737316182|H,-0.33928 32374,-1.1879537533,-1.7735182831|C,0.6280772792,0.6694911021,1.487106 6848|H,0.558498593,1.2779640189,2.3847297508|C,0.6280342218,-0.6692576 414,1.4872280959|H,0.5584163472,-1.2775631187,2.3849616163|H,0.7141542 601,-2.3878108729,0.1498490462|H,0.7142998446,2.3877960777,0.149415242 5|C,2.0391044738,-0.77810102,-0.5572424133|H,2.9038761451,-1.169824237 5,-0.0133136273|H,2.1038483293,-1.168736502,-1.5807689199|C,2.03915096 68,0.7778776554,-0.5573848024|H,2.9039463211,1.1696487186,-0.013528138 3|H,2.1039172576,1.1683222827,-1.5809827159|C,-2.3434680658,0.00009306 87,0.2770626985|H,-2.2468854003,0.0001858567,1.3725574672|H,-3.4026568 146,0.0000997148,-0.0075382581|O,-1.7231647199,1.1438517351,-0.2753110 23|O,-1.7232336314,-1.14379954,-0.275111308||Version=EM64W-G09RevD.01| State=1-A|HF=-500.5857096|RMSD=4.130e-009|RMSF=2.689e-005|Dipole=0.659 0056,-0.0000166,0.0375442|Quadrupole=-0.6954934,-1.3340923,2.0295858,- 0.0001451,-1.4607394,0.0003354|PG=C01 [X(C9H12O2)]||@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 7 minutes 20.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:17:43 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4347710073,0.7768478,-0.7609928602 C,0,0.7332282515,1.2945442898,0.1154513583 C,0,0.7331498382,-1.2945664311,0.1156866911 C,0,-0.4348167174,-0.7769586022,-0.7608536837 H,0,-0.3392175353,1.1876553986,-1.7737316182 H,0,-0.3392832374,-1.1879537533,-1.7735182831 C,0,0.6280772792,0.6694911021,1.4871066848 H,0,0.558498593,1.2779640189,2.3847297508 C,0,0.6280342218,-0.6692576414,1.4872280959 H,0,0.5584163472,-1.2775631187,2.3849616163 H,0,0.7141542601,-2.3878108729,0.1498490462 H,0,0.7142998446,2.3877960777,0.1494152425 C,0,2.0391044738,-0.77810102,-0.5572424133 H,0,2.9038761451,-1.1698242375,-0.0133136273 H,0,2.1038483293,-1.168736502,-1.5807689199 C,0,2.0391509668,0.7778776554,-0.5573848024 H,0,2.9039463211,1.1696487186,-0.0135281383 H,0,2.1039172576,1.1683222827,-1.5809827159 C,0,-2.3434680658,0.0000930687,0.2770626985 H,0,-2.2468854003,0.0001858567,1.3725574672 H,0,-3.4026568146,0.0000997148,-0.0075382581 O,0,-1.7231647199,1.1438517351,-0.275311023 O,0,-1.7232336314,-1.14379954,-0.275111308 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5493 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5538 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0971 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.425 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.511 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5573 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.511 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5573 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(4,23) 1.425 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3387 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0866 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0941 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0974 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.556 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0941 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0974 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0997 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.0968 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4135 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4135 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.5188 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.3556 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 113.7505 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.9964 calculate D2E/DX2 analytically ! ! A5 A(4,1,22) 104.9215 calculate D2E/DX2 analytically ! ! A6 A(5,1,22) 107.2744 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 108.8345 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 109.7826 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 106.0767 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 112.5825 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 108.2597 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 111.069 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.8345 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 109.7826 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 106.0767 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 112.5825 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 108.2598 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 111.0691 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.5188 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 111.9965 calculate D2E/DX2 analytically ! ! A21 A(1,4,23) 104.9215 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 109.3556 calculate D2E/DX2 analytically ! ! A23 A(3,4,23) 113.7505 calculate D2E/DX2 analytically ! ! A24 A(6,4,23) 107.2744 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 121.5123 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 114.4404 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 124.0472 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 114.4404 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 121.5123 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 124.0472 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.2239 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.5384 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.3728 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.8328 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.98 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.8463 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.3728 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.2239 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.5384 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.98 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.8463 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.8328 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 110.0783 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 110.5275 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 110.5275 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 108.8076 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 108.8076 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 108.0349 calculate D2E/DX2 analytically ! ! A49 A(1,22,19) 108.7576 calculate D2E/DX2 analytically ! ! A50 A(4,23,19) 108.7576 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -54.2166 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -177.8497 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 62.0679 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) -177.2903 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 59.0766 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -61.0059 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,7) 62.8133 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,12) -60.8198 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,16) 179.0978 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0002 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -121.4959 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,23) 122.4586 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 121.4963 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0002 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,23) -116.0452 calculate D2E/DX2 analytically ! ! D16 D(22,1,4,3) -122.4583 calculate D2E/DX2 analytically ! ! D17 D(22,1,4,6) 116.0456 calculate D2E/DX2 analytically ! ! D18 D(22,1,4,23) 0.0002 calculate D2E/DX2 analytically ! ! D19 D(2,1,22,19) -106.8086 calculate D2E/DX2 analytically ! ! D20 D(4,1,22,19) 12.8629 calculate D2E/DX2 analytically ! ! D21 D(5,1,22,19) 132.1245 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -122.8247 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 57.1264 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,8) -0.876 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,9) 179.0751 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,8) 122.2998 calculate D2E/DX2 analytically ! ! D27 D(16,2,7,9) -57.7491 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,13) -61.971 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,17) 176.3907 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,18) 59.7006 calculate D2E/DX2 analytically ! ! D31 D(7,2,16,13) 54.7006 calculate D2E/DX2 analytically ! ! D32 D(7,2,16,17) -66.9377 calculate D2E/DX2 analytically ! ! D33 D(7,2,16,18) 176.3722 calculate D2E/DX2 analytically ! ! D34 D(12,2,16,13) 178.7878 calculate D2E/DX2 analytically ! ! D35 D(12,2,16,17) 57.1495 calculate D2E/DX2 analytically ! ! D36 D(12,2,16,18) -59.5407 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 54.2164 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,6) 177.2901 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,23) -62.8135 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) 177.8494 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,6) -59.0768 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,23) 60.8195 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -62.0681 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) 61.0056 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,23) -179.098 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,7) -57.1267 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) 122.8247 calculate D2E/DX2 analytically ! ! D48 D(11,3,9,7) -179.0753 calculate D2E/DX2 analytically ! ! D49 D(11,3,9,10) 0.8761 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,7) 57.7488 calculate D2E/DX2 analytically ! ! D51 D(13,3,9,10) -122.2999 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -176.3907 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) -59.7006 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,16) 61.9709 calculate D2E/DX2 analytically ! ! D55 D(9,3,13,14) 66.9376 calculate D2E/DX2 analytically ! ! D56 D(9,3,13,15) -176.3722 calculate D2E/DX2 analytically ! ! D57 D(9,3,13,16) -54.7007 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) -57.1496 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) 59.5406 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,16) -178.7879 calculate D2E/DX2 analytically ! ! D61 D(1,4,23,19) -12.8633 calculate D2E/DX2 analytically ! ! D62 D(3,4,23,19) 106.8083 calculate D2E/DX2 analytically ! ! D63 D(6,4,23,19) -132.1249 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,3) 0.0002 calculate D2E/DX2 analytically ! ! D65 D(2,7,9,10) -179.9497 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,3) 179.9499 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,10) 0.0 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0001 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.5731 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.8796 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.573 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.5473 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.8797 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -118.5472 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0001 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,1) 99.5667 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,1) -139.4504 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,1) -21.477 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,4) -99.5666 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,4) 139.4506 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,4) 21.4772 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434771 0.776848 -0.760993 2 6 0 0.733228 1.294544 0.115451 3 6 0 0.733150 -1.294566 0.115687 4 6 0 -0.434817 -0.776959 -0.760854 5 1 0 -0.339218 1.187655 -1.773732 6 1 0 -0.339283 -1.187954 -1.773518 7 6 0 0.628077 0.669491 1.487107 8 1 0 0.558499 1.277964 2.384730 9 6 0 0.628034 -0.669258 1.487228 10 1 0 0.558416 -1.277563 2.384962 11 1 0 0.714154 -2.387811 0.149849 12 1 0 0.714300 2.387796 0.149415 13 6 0 2.039104 -0.778101 -0.557242 14 1 0 2.903876 -1.169824 -0.013314 15 1 0 2.103848 -1.168737 -1.580769 16 6 0 2.039151 0.777878 -0.557385 17 1 0 2.903946 1.169649 -0.013528 18 1 0 2.103917 1.168322 -1.580983 19 6 0 -2.343468 0.000093 0.277063 20 1 0 -2.246885 0.000186 1.372557 21 1 0 -3.402657 0.000100 -0.007538 22 8 0 -1.723165 1.143852 -0.275311 23 8 0 -1.723234 -1.143800 -0.275111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549318 0.000000 3 C 2.534435 2.589111 0.000000 4 C 1.553806 2.534436 1.549318 0.000000 5 H 1.097057 2.174989 3.298681 2.212413 0.000000 6 H 2.212413 3.298679 2.174988 1.097057 2.375609 7 C 2.489001 1.511022 2.397781 2.876680 3.440526 8 H 3.336656 2.276056 3.434672 3.886396 4.255215 9 C 2.876677 2.397781 1.511022 2.489000 3.875250 10 H 3.886394 3.434672 2.276056 3.336656 4.917090 11 H 3.487797 3.682565 1.093943 2.178155 4.194486 12 H 2.178155 1.093943 3.682565 3.487797 2.499746 13 C 2.929068 2.540411 1.557269 2.482286 3.316694 14 H 3.936384 3.286549 2.178131 3.443839 4.378863 15 H 3.301805 3.289911 2.184630 2.696400 3.399763 16 C 2.482287 1.557269 2.540411 2.929067 2.702601 17 H 3.443839 2.178130 3.286550 3.936383 3.690088 18 H 2.696400 2.184630 3.289911 3.301802 2.450803 19 C 2.307386 3.341823 3.341820 2.307386 3.103721 20 H 2.904996 3.483785 3.483779 2.904994 3.866318 21 H 3.159015 4.335465 4.335463 3.159015 3.730199 22 O 1.424969 2.491841 3.483137 2.363283 2.040219 23 O 2.363282 3.483140 2.491841 1.424969 3.097910 6 7 8 9 10 6 H 0.000000 7 C 3.875250 0.000000 8 H 4.917092 1.086650 0.000000 9 C 3.440525 1.338749 2.145231 0.000000 10 H 4.255214 2.145231 2.555527 1.086650 0.000000 11 H 2.499746 3.338078 4.296141 2.179317 2.500526 12 H 4.194484 2.179317 2.500526 3.338078 4.296141 13 C 2.702598 2.875045 3.882628 2.486529 3.331436 14 H 3.690086 3.288404 4.152478 2.771579 3.356265 15 H 2.450799 3.868959 4.909137 3.440946 4.257608 16 C 3.316689 2.486528 3.331435 2.875047 3.882630 17 H 4.378857 2.771578 3.356263 3.288407 4.152482 18 H 3.399755 3.440946 4.257607 3.868960 4.909139 19 C 3.103723 3.277557 3.807443 3.277553 3.807437 20 H 3.866318 2.954065 3.244594 2.954059 3.244584 21 H 3.730203 4.350732 4.800691 4.350728 4.800685 22 O 3.097914 2.976487 3.507106 3.452832 4.259802 23 O 2.040219 3.452839 4.259812 2.976490 3.507108 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201508 3.503909 0.000000 14 H 2.510975 4.180597 1.094137 0.000000 15 H 2.532278 4.192053 1.097449 1.759819 0.000000 16 C 3.503909 2.201507 1.555979 2.199388 2.200184 17 H 4.180598 2.510973 2.199388 2.339473 2.926507 18 H 4.192052 2.532278 2.200184 2.926508 2.337059 19 C 3.881665 3.881670 4.528641 5.384018 4.959468 20 H 3.995660 3.995670 4.764406 5.460761 5.386780 21 H 4.761830 4.761834 5.524540 6.414134 5.844898 22 O 4.312067 2.769300 4.234154 5.179889 4.658145 23 O 2.769299 4.312071 3.790583 4.634583 4.043751 16 17 18 19 20 16 C 0.000000 17 H 1.094137 0.000000 18 H 1.097449 1.759819 0.000000 19 C 4.528642 5.384019 4.959469 0.000000 20 H 4.764409 5.460764 5.386783 1.099744 0.000000 21 H 5.524540 6.414135 5.844898 1.096758 1.800131 22 O 3.790583 4.634582 4.043752 1.413533 2.073096 23 O 4.234154 5.179890 4.658142 1.413534 2.073096 21 22 23 21 H 0.000000 22 O 2.049528 0.000000 23 O 2.049528 2.287651 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440415 -0.776902 -0.763539 2 6 0 -0.731376 -1.294556 0.107853 3 6 0 -0.731373 1.294555 0.107862 4 6 0 0.440416 0.776905 -0.763536 5 1 0 0.349287 -1.187801 -1.776649 6 1 0 0.349283 1.187808 -1.776643 7 6 0 -0.632220 -0.669379 1.479899 8 1 0 -0.566535 -1.277772 2.377870 9 6 0 -0.632216 0.669370 1.479903 10 1 0 -0.566527 1.277756 2.377878 11 1 0 -0.712558 2.387803 0.142011 12 1 0 -0.712565 -2.387804 0.141995 13 6 0 -2.034369 0.777993 -0.570705 14 1 0 -2.901513 1.169739 -0.030583 15 1 0 -2.094664 1.168537 -1.594538 16 6 0 -2.034370 -0.777986 -0.570711 17 1 0 -2.901516 -1.169734 -0.030593 18 1 0 -2.094665 -1.168522 -1.594547 19 6 0 2.344549 -0.000001 0.282754 20 1 0 2.243195 -0.000001 1.377818 21 1 0 3.404968 -0.000002 0.002770 22 8 0 1.726691 -1.143826 -0.272217 23 8 0 1.726694 1.143825 -0.272217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406877 1.1622974 1.0592405 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.832264222179 -1.468131710211 -1.442880070257 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 0.832264222179 -1.468131710211 -1.442880070257 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 0.832264222179 -1.468131710211 -1.442880070257 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.832264222179 -1.468131710211 -1.442880070257 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.382101231012 -2.446355411215 0.203813441058 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 -1.382101231012 -2.446355411215 0.203813441058 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 -1.382101231012 -2.446355411215 0.203813441058 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.382101231012 -2.446355411215 0.203813441058 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.382095214102 2.446354801567 0.203829893252 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 -1.382095214102 2.446354801567 0.203829893252 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 -1.382095214102 2.446354801567 0.203829893252 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.382095214102 2.446354801567 0.203829893252 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.832265302485 1.468136866522 -1.442874089418 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 0.832265302485 1.468136866522 -1.442874089418 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 0.832265302485 1.468136866522 -1.442874089418 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.832265302485 1.468136866522 -1.442874089418 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.660056113910 -2.244618332179 -3.357379429914 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 0.660056113910 -2.244618332179 -3.357379429914 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.660049854531 2.244632383541 -3.357369283487 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 0.660049854531 2.244632383541 -3.357369283487 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.194723191275 -1.264943404059 2.796603904590 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.194723191275 -1.264943404059 2.796603904590 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.194723191275 -1.264943404059 2.796603904590 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.194723191275 -1.264943404059 2.796603904590 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -1.070596904163 -2.414638268521 4.493523200050 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -1.070596904163 -2.414638268521 4.493523200050 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.194715330233 1.264925093576 2.796611917920 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.194715330233 1.264925093576 2.796611917920 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.194715330233 1.264925093576 2.796611917920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.194715330233 1.264925093576 2.796611917920 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.070581797622 2.414608168996 4.493538695012 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.070581797622 2.414608168996 4.493538695012 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.346539580336 4.512294077684 0.268362061758 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.346539580336 4.512294077684 0.268362061758 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.346552478520 -4.512295218773 0.268332212305 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.346552478520 -4.512295218773 0.268332212305 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.844400235642 1.470193635036 -1.078476037376 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.844400235642 1.470193635036 -1.078476037376 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.844400235642 1.470193635036 -1.078476037376 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.844400235642 1.470193635036 -1.078476037376 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -5.483065703127 2.210485750206 -0.057793859793 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -5.483065703127 2.210485750206 -0.057793859793 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -3.958341749511 2.208214846418 -3.013240204732 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -3.958341749511 2.208214846418 -3.013240204732 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.844402651250 -1.470179943753 -1.078487735673 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.844402651250 -1.470179943753 -1.078487735673 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.844402651250 -1.470179943753 -1.078487735673 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.844402651250 -1.470179943753 -1.078487735673 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -5.483069845406 -2.210477452578 -0.057812251273 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -5.483069845406 -2.210477452578 -0.057812251273 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -3.958343670773 -2.208186233503 -3.013257634723 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 -3.958343670773 -2.208186233503 -3.013257634723 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.430556378562 -0.000001537725 0.534327535500 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 4.430556378562 -0.000001537725 0.534327535500 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 4.430556378562 -0.000001537725 0.534327535500 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.430556378562 -0.000001537725 0.534327535500 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 4.239024181126 -0.000000966316 2.603697829653 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 4.239024181126 -0.000000966316 2.603697829653 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.434457144526 -0.000003046995 0.005235015058 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 6.434457144526 -0.000003046995 0.005235015058 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.262973667925 -2.161517585917 -0.514415059492 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 3.262973667925 -2.161517585917 -0.514415059492 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 3.262973667925 -2.161517585917 -0.514415059492 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.262973667925 -2.161517585917 -0.514415059492 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.262978349213 2.161516830116 -0.514416053943 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 3.262978349213 2.161516830116 -0.514416053943 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 3.262978349213 2.161516830116 -0.514416053943 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.262978349213 2.161516830116 -0.514416053943 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 674.9066090963 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_b3lyp.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=164757868. 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) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.50D-13 8.74D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 3.05D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00018 0.70220 0.70258 2 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 3 2PX -0.00026 0.00021 0.00002 0.00041 0.00029 4 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 5 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 6 3S 0.00156 -0.00121 0.00121 -0.01053 -0.02515 7 3PX 0.00141 -0.00075 0.00080 0.00035 0.00035 8 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 9 3PZ 0.00047 -0.00008 0.00087 -0.00144 -0.00404 10 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 11 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 12 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 13 4XY 0.00006 -0.00007 0.00004 -0.00006 0.00001 14 4XZ -0.00005 0.00004 0.00014 0.00009 0.00008 15 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 16 2 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 17 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 18 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 19 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 20 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 21 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 22 3PX 0.00017 -0.00030 -0.00020 0.00182 0.00267 23 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 24 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 25 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 26 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 27 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 28 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 29 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 30 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 31 3 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 32 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 33 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 34 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 35 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 36 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 37 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 38 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 39 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 40 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 41 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 42 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 43 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 44 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 45 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 46 4 C 1S 0.00001 -0.00001 -0.00018 0.70223 -0.70255 47 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 48 2PX 0.00026 0.00020 0.00002 0.00041 -0.00029 49 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 50 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 51 3S -0.00158 -0.00119 0.00121 -0.01053 0.02515 52 3PX -0.00142 -0.00073 0.00080 0.00035 -0.00035 53 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 54 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 55 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 56 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 57 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 58 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 59 4XZ 0.00005 0.00004 0.00014 0.00009 -0.00008 60 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 61 5 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 62 2S 0.00002 0.00010 0.00025 0.00155 0.00120 63 6 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 64 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 65 7 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 66 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 67 2PX -0.00003 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0.53091 138 2S 0.32221 139 18 H 1S 0.53121 140 2S 0.33293 141 19 C 1S 1.99195 142 2S 0.70945 143 2PX 0.71839 144 2PY 0.53872 145 2PZ 0.73217 146 3S 0.44131 147 3PX 0.23053 148 3PY 0.10518 149 3PZ 0.24303 150 4XX 0.01302 151 4YY 0.00460 152 4ZZ 0.01385 153 4XY 0.01904 154 4XZ 0.00722 155 4YZ 0.02011 156 20 H 1S 0.54247 157 2S 0.33106 158 21 H 1S 0.54209 159 2S 0.31911 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87749 163 2PY 0.96182 164 2PZ 1.07858 165 3S 1.01987 166 3PX 0.47568 167 3PY 0.56538 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96182 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892629 0.343219 -0.048107 0.331143 0.365725 -0.034798 2 C 0.343219 5.082383 0.008009 -0.048107 -0.064674 0.002838 3 C -0.048107 0.008009 5.082384 0.343219 0.002838 -0.064674 4 C 0.331143 -0.048107 0.343219 4.892629 -0.034798 0.365725 5 H 0.365725 -0.064674 0.002838 -0.034798 0.627300 -0.005568 6 H -0.034798 0.002838 -0.064674 0.365725 -0.005568 0.627300 7 C -0.026687 0.360505 -0.045469 -0.028431 0.005960 0.000872 8 H 0.002309 -0.042708 0.005446 0.000063 -0.000173 0.000019 9 C -0.028431 -0.045469 0.360505 -0.026687 0.000872 0.005960 10 H 0.000063 0.005446 -0.042708 0.002309 0.000019 -0.000173 11 H 0.005480 0.000148 0.369219 -0.037270 -0.000193 -0.003932 12 H -0.037270 0.369219 0.000148 0.005480 -0.003932 -0.000193 13 C -0.016249 -0.043914 0.327552 -0.033795 0.000491 0.000160 14 H 0.000220 0.001518 -0.025572 0.003783 0.000020 -0.000230 15 H 0.001435 0.001133 -0.036319 -0.005205 -0.000441 0.006535 16 C -0.033795 0.327552 -0.043914 -0.016249 0.000160 0.000491 17 H 0.003783 -0.025572 0.001518 0.000220 -0.000230 0.000020 18 H -0.005205 -0.036319 0.001133 0.001435 0.006535 -0.000441 19 C -0.059601 0.000408 0.000408 -0.059601 0.006309 0.006309 20 H 0.001235 0.002649 0.002649 0.001235 -0.000527 -0.000527 21 H 0.003252 -0.000444 -0.000444 0.003252 0.000260 0.000260 22 O 0.246286 -0.049862 0.000024 -0.036360 -0.041649 0.002296 23 O -0.036360 0.000024 -0.049862 0.246286 0.002296 -0.041649 7 8 9 10 11 12 1 C -0.026687 0.002309 -0.028431 0.000063 0.005480 -0.037270 2 C 0.360505 -0.042708 -0.045469 0.005446 0.000148 0.369219 3 C -0.045469 0.005446 0.360505 -0.042708 0.369219 0.000148 4 C -0.028431 0.000063 -0.026687 0.002309 -0.037270 0.005480 5 H 0.005960 -0.000173 0.000872 0.000019 -0.000193 -0.003932 6 H 0.000872 0.000019 0.005960 -0.000173 -0.003932 -0.000193 7 C 4.941697 0.367828 0.664726 -0.047095 0.006232 -0.036686 8 H 0.367828 0.592201 -0.047095 -0.006758 -0.000137 -0.005661 9 C 0.664726 -0.047095 4.941697 0.367828 -0.036686 0.006232 10 H -0.047095 -0.006758 0.367828 0.592201 -0.005661 -0.000137 11 H 0.006232 -0.000137 -0.036686 -0.005661 0.606830 0.000001 12 H -0.036686 -0.005661 0.006232 -0.000137 0.000001 0.606830 13 C -0.030771 -0.000116 -0.029883 0.003026 -0.036562 0.005288 14 H 0.002201 -0.000009 -0.004543 0.000506 -0.002562 -0.000133 15 H 0.000968 0.000018 0.005205 -0.000170 -0.001858 -0.000157 16 C -0.029883 0.003026 -0.030771 -0.000116 0.005288 -0.036562 17 H -0.004543 0.000506 0.002201 -0.000009 -0.000133 -0.002562 18 H 0.005205 -0.000170 0.000968 0.000018 -0.000157 -0.001858 19 C 0.001171 -0.000082 0.001171 -0.000082 -0.000365 -0.000365 20 H 0.001422 0.000313 0.001422 0.000313 0.000090 0.000090 21 H 0.000368 -0.000003 0.000368 -0.000003 -0.000004 -0.000004 22 O 0.005344 0.000132 -0.000935 -0.000027 -0.000065 0.000432 23 O -0.000935 -0.000027 0.005344 0.000132 0.000432 -0.000065 13 14 15 16 17 18 1 C -0.016249 0.000220 0.001435 -0.033795 0.003783 -0.005205 2 C -0.043914 0.001518 0.001133 0.327552 -0.025572 -0.036319 3 C 0.327552 -0.025572 -0.036319 -0.043914 0.001518 0.001133 4 C -0.033795 0.003783 -0.005205 -0.016249 0.000220 0.001435 5 H 0.000491 0.000020 -0.000441 0.000160 -0.000230 0.006535 6 H 0.000160 -0.000230 0.006535 0.000491 0.000020 -0.000441 7 C -0.030771 0.002201 0.000968 -0.029883 -0.004543 0.005205 8 H -0.000116 -0.000009 0.000018 0.003026 0.000506 -0.000170 9 C -0.029883 -0.004543 0.005205 -0.030771 0.002201 0.000968 10 H 0.003026 0.000506 -0.000170 -0.000116 -0.000009 0.000018 11 H -0.036562 -0.002562 -0.001858 0.005288 -0.000133 -0.000157 12 H 0.005288 -0.000133 -0.000157 -0.036562 -0.002562 -0.001858 13 C 5.111681 0.367223 0.360620 0.351543 -0.030269 -0.032473 14 H 0.367223 0.583397 -0.036783 -0.030269 -0.009863 0.004279 15 H 0.360620 -0.036783 0.605968 -0.032473 0.004279 -0.008683 16 C 0.351543 -0.030269 -0.032473 5.111681 0.367223 0.360620 17 H -0.030269 -0.009863 0.004279 0.367223 0.583397 -0.036783 18 H -0.032473 0.004279 -0.008683 0.360620 -0.036783 0.605968 19 C -0.000047 0.000002 -0.000008 -0.000047 0.000002 -0.000008 20 H -0.000086 0.000001 -0.000003 -0.000086 0.000001 -0.000003 21 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 22 O 0.000215 0.000001 0.000001 0.002811 -0.000061 0.000069 23 O 0.002811 -0.000061 0.000069 0.000215 0.000001 0.000001 19 20 21 22 23 1 C -0.059601 0.001235 0.003252 0.246286 -0.036360 2 C 0.000408 0.002649 -0.000444 -0.049862 0.000024 3 C 0.000408 0.002649 -0.000444 0.000024 -0.049862 4 C -0.059601 0.001235 0.003252 -0.036360 0.246286 5 H 0.006309 -0.000527 0.000260 -0.041649 0.002296 6 H 0.006309 -0.000527 0.000260 0.002296 -0.041649 7 C 0.001171 0.001422 0.000368 0.005344 -0.000935 8 H -0.000082 0.000313 -0.000003 0.000132 -0.000027 9 C 0.001171 0.001422 0.000368 -0.000935 0.005344 10 H -0.000082 0.000313 -0.000003 -0.000027 0.000132 11 H -0.000365 0.000090 -0.000004 -0.000065 0.000432 12 H -0.000365 0.000090 -0.000004 0.000432 -0.000065 13 C -0.000047 -0.000086 0.000014 0.000215 0.002811 14 H 0.000002 0.000001 0.000000 0.000001 -0.000061 15 H -0.000008 -0.000003 0.000000 0.000001 0.000069 16 C -0.000047 -0.000086 0.000014 0.002811 0.000215 17 H 0.000002 0.000001 0.000000 -0.000061 0.000001 18 H -0.000008 -0.000003 0.000000 0.000069 0.000001 19 C 4.639604 0.358832 0.364983 0.264797 0.264797 20 H 0.358832 0.673620 -0.069858 -0.049626 -0.049626 21 H 0.364983 -0.069858 0.627352 -0.034085 -0.034085 22 O 0.264797 -0.049626 -0.034085 8.247638 -0.048661 23 O 0.264797 -0.049626 -0.034085 -0.048661 8.247638 Mulliken charges: 1 1 C 0.129724 2 C -0.147983 3 C -0.147983 4 C 0.129724 5 H 0.133402 6 H 0.133402 7 C -0.113997 8 H 0.131078 9 C -0.113998 10 H 0.131078 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.146875 15 H 0.135870 16 C -0.276459 17 H 0.146875 18 H 0.135870 19 C 0.211413 20 H 0.126467 21 H 0.138806 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263126 2 C -0.016118 3 C -0.016118 4 C 0.263126 7 C 0.017080 9 C 0.017080 13 C 0.006286 16 C 0.006286 19 C 0.476685 22 O -0.508716 23 O -0.508716 APT charges: 1 1 C 0.434934 2 C 0.049085 3 C 0.049085 4 C 0.434934 5 H -0.070862 6 H -0.070861 7 C -0.035101 8 H 0.011830 9 C -0.035101 10 H 0.011830 11 H -0.043183 12 H -0.043183 13 C 0.091033 14 H -0.040329 15 H -0.042335 16 C 0.091033 17 H -0.040329 18 H -0.042335 19 C 0.839484 20 H -0.093062 21 H -0.079992 22 O -0.688288 23 O -0.688288 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.364072 2 C 0.005902 3 C 0.005902 4 C 0.364073 7 C -0.023270 9 C -0.023271 13 C 0.008369 16 C 0.008369 19 C 0.666430 22 O -0.688288 23 O -0.688288 Electronic spatial extent (au): = 1343.1039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7029 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= -0.0001 XXXZ= 5.4138 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066090963D+02 E-N=-2.515053746765D+03 KE= 4.960199747192D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988643 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188452 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470878 28 O -0.425411 1.185421 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552675 32 O -0.380534 1.272571 33 O -0.377141 1.418577 34 O -0.348714 1.567188 35 O -0.344939 1.574099 36 O -0.325571 2.237088 37 O -0.309059 1.459702 38 O -0.302317 1.580023 39 O -0.261941 1.612203 40 O -0.257652 2.138168 41 O -0.232181 1.732969 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288847 45 V 0.116761 0.925706 46 V 0.126804 1.647531 47 V 0.139418 1.036993 48 V 0.145294 1.227535 49 V 0.145501 1.326051 50 V 0.161939 1.279272 51 V 0.163583 1.437122 52 V 0.165199 1.462192 53 V 0.184129 1.231464 54 V 0.185444 1.244470 55 V 0.195132 1.330528 56 V 0.206792 1.720922 57 V 0.211609 1.642425 58 V 0.224739 1.678891 59 V 0.228396 1.345005 60 V 0.238405 2.262705 61 V 0.239835 1.342937 62 V 0.256816 1.671846 63 V 0.284357 1.908815 64 V 0.316901 2.134024 65 V 0.344926 1.940993 66 V 0.412314 2.084141 67 V 0.414580 2.306839 68 V 0.482693 1.591793 69 V 0.507010 2.120538 70 V 0.527164 1.955140 71 V 0.535601 1.884545 72 V 0.540798 2.627002 73 V 0.559943 2.117041 74 V 0.564685 2.336904 75 V 0.581442 1.864691 76 V 0.596312 2.428201 77 V 0.607634 2.275309 78 V 0.616797 2.488706 79 V 0.637086 2.072865 80 V 0.639006 2.727390 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258097 84 V 0.708335 2.306678 85 V 0.730287 2.110505 86 V 0.752589 2.250408 87 V 0.794190 2.417480 88 V 0.802983 2.483148 89 V 0.817738 2.356044 90 V 0.825673 2.815878 91 V 0.838850 2.570426 92 V 0.841881 2.706110 93 V 0.854249 2.520592 94 V 0.856024 2.398283 95 V 0.857284 2.699939 96 V 0.876614 2.743622 97 V 0.888610 2.396608 98 V 0.889500 2.818866 99 V 0.899358 2.612435 100 V 0.919023 2.545507 101 V 0.931548 2.697234 102 V 0.948392 2.792773 103 V 0.962358 2.762708 104 V 0.964049 2.503742 105 V 0.977223 2.597605 106 V 1.008643 2.595915 107 V 1.070069 2.655764 108 V 1.107316 2.604105 109 V 1.108403 2.749576 110 V 1.147202 2.600382 111 V 1.178598 2.470602 112 V 1.195583 2.769837 113 V 1.215934 2.252885 114 V 1.272005 2.385674 115 V 1.284792 2.421368 116 V 1.300879 2.671124 117 V 1.385274 2.960370 118 V 1.393039 2.854087 119 V 1.479626 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566465 2.836014 123 V 1.618788 2.806168 124 V 1.636165 2.820496 125 V 1.681342 2.894474 126 V 1.707063 3.007276 127 V 1.707862 2.953002 128 V 1.712531 3.023378 129 V 1.746573 3.099277 130 V 1.749883 3.004563 131 V 1.761733 3.038214 132 V 1.798944 3.075327 133 V 1.834617 3.160424 134 V 1.851491 3.053067 135 V 1.865302 3.147533 136 V 1.878027 3.566521 137 V 1.928308 3.416689 138 V 1.957435 3.268098 139 V 1.959291 3.421993 140 V 1.999321 3.447028 141 V 2.013071 3.952874 142 V 2.026601 3.614265 143 V 2.043208 3.410281 144 V 2.045763 3.629240 145 V 2.059921 3.704475 146 V 2.110503 3.472697 147 V 2.117960 3.452021 148 V 2.137187 3.626202 149 V 2.218586 3.817086 150 V 2.222345 3.630896 151 V 2.245368 3.718392 152 V 2.250940 3.954288 153 V 2.282064 3.635577 154 V 2.285167 3.656072 155 V 2.310644 3.676157 156 V 2.364173 3.797313 157 V 2.417372 3.754904 158 V 2.420579 3.906936 159 V 2.446787 3.920772 160 V 2.454273 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967509 163 V 2.546862 4.033788 164 V 2.589886 4.107258 165 V 2.630360 4.334967 166 V 2.667282 4.166695 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205268 171 V 2.743157 4.380076 172 V 2.819706 4.336332 173 V 2.843540 4.520621 174 V 2.878589 4.677369 175 V 2.888331 4.567136 176 V 2.937283 4.677535 177 V 2.970389 4.504518 178 V 3.145814 5.105370 179 V 4.028668 10.807892 180 V 4.182259 10.211087 181 V 4.204135 10.679780 182 V 4.275298 10.184720 183 V 4.293749 10.399078 184 V 4.418463 10.691719 185 V 4.422060 10.511258 186 V 4.564749 10.565205 187 V 4.570098 10.684283 188 V 4.723816 11.154862 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199747192D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 5.895 0.000 125.786 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 --- -5.8830 -0.0013 -0.0010 -0.0006 8.7562 9.7015 Low frequencies --- 82.0107 179.8689 221.6562 Diagonal vibrational polarizability: 11.8386753 3.6652923 7.4611209 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 -- 82.0105 179.8642 221.6558 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1524 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 0.00 0.00 -0.05 0.01 -0.04 0.02 2 6 -0.06 -0.03 -0.07 0.03 0.00 -0.02 0.00 0.01 0.04 3 6 0.06 -0.03 0.07 0.03 0.00 -0.02 0.00 0.01 -0.04 4 6 -0.03 -0.04 -0.05 0.00 0.00 -0.05 -0.01 -0.04 -0.02 5 1 0.18 -0.10 0.05 0.00 -0.02 -0.04 -0.03 -0.06 0.03 6 1 -0.18 -0.10 -0.05 0.00 0.02 -0.04 0.03 -0.06 -0.03 7 6 -0.06 -0.12 -0.03 0.07 0.00 -0.02 -0.03 0.07 0.02 8 1 -0.10 -0.17 -0.07 0.10 0.00 -0.02 -0.04 0.09 0.04 9 6 0.06 -0.12 0.03 0.07 0.00 -0.02 0.03 0.07 -0.02 10 1 0.10 -0.17 0.07 0.10 0.00 -0.02 0.04 0.09 -0.04 11 1 0.12 -0.04 0.13 0.03 0.00 -0.02 0.01 0.01 -0.08 12 1 -0.12 -0.04 -0.13 0.03 0.00 -0.02 -0.01 0.01 0.08 13 6 0.00 0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 14 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 -0.19 0.42 15 1 -0.10 0.22 0.17 -0.06 0.00 0.05 -0.38 0.17 0.22 16 6 0.00 0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 17 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 -0.19 -0.42 18 1 0.10 0.22 -0.17 -0.06 0.00 0.05 0.38 0.17 -0.22 19 6 0.00 0.15 0.00 -0.19 0.00 0.21 0.00 -0.03 0.00 20 1 0.00 0.40 0.00 -0.64 0.00 0.16 0.00 -0.07 0.00 21 1 0.00 0.06 0.00 -0.09 0.00 0.62 0.00 0.01 0.00 22 8 -0.04 0.03 0.28 0.02 0.02 -0.07 0.03 -0.02 -0.05 23 8 0.04 0.03 -0.28 0.02 -0.02 -0.07 -0.03 -0.02 0.05 4 5 6 A A A Frequencies -- 223.0783 340.8100 349.4032 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9131 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 2 6 -0.02 0.00 -0.11 0.06 0.05 -0.04 -0.03 0.00 0.07 3 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 -0.03 0.00 0.07 4 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 5 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 6 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 7 6 0.20 0.00 -0.12 0.04 0.06 -0.03 0.12 0.00 0.07 8 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.05 9 6 0.20 0.00 -0.12 -0.04 0.06 0.03 0.12 0.00 0.07 10 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.37 0.00 0.05 11 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 12 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 13 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 14 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 15 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 0.34 0.00 -0.15 16 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 17 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 18 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 19 6 0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 -0.02 20 1 0.25 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 -0.02 21 1 -0.04 0.00 -0.18 0.00 -0.32 0.00 -0.08 0.00 -0.02 22 8 -0.10 -0.02 0.19 -0.21 -0.04 0.10 -0.07 0.00 -0.01 23 8 -0.10 0.02 0.20 0.21 -0.04 -0.10 -0.07 0.00 -0.01 7 8 9 A A A Frequencies -- 408.3576 482.8099 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 -0.09 0.04 0.08 2 6 0.13 0.05 -0.05 0.15 -0.02 -0.01 -0.03 -0.05 0.16 3 6 -0.13 0.05 0.05 0.15 0.02 -0.01 0.03 -0.05 -0.16 4 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 0.09 0.04 -0.08 5 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 -0.21 -0.03 0.12 6 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 0.21 -0.03 -0.12 7 6 0.26 0.03 -0.05 -0.03 0.00 0.00 0.14 -0.16 0.14 8 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 -0.03 0.22 9 6 -0.26 0.03 0.05 -0.03 0.00 0.00 -0.14 -0.16 -0.14 10 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 -0.03 -0.22 11 1 -0.01 0.05 0.04 0.22 0.01 -0.01 0.06 -0.06 0.05 12 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 -0.06 -0.06 -0.05 13 6 -0.09 0.12 -0.01 0.19 0.01 0.07 -0.04 0.08 -0.04 14 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 0.10 0.07 0.19 15 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 -0.30 0.09 -0.03 16 6 0.09 0.12 0.01 0.19 -0.01 0.07 0.04 0.08 0.04 17 1 0.15 0.06 0.06 0.18 0.02 0.08 -0.10 0.07 -0.19 18 1 0.05 0.12 0.02 0.14 0.02 0.06 0.30 0.09 0.03 19 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 21 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 -0.13 0.00 22 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 -0.10 0.07 -0.03 23 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 0.10 0.07 0.03 10 11 12 A A A Frequencies -- 641.3394 652.8396 733.9139 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7866 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 -0.19 -0.06 -0.09 -0.06 0.04 -0.01 -0.05 2 6 0.02 0.30 0.00 -0.15 -0.07 -0.03 -0.01 0.03 -0.01 3 6 0.02 -0.30 0.00 0.15 -0.07 0.03 -0.01 -0.03 -0.01 4 6 0.08 -0.05 -0.19 0.06 -0.09 0.06 0.04 0.01 -0.05 5 1 0.07 -0.17 -0.10 0.00 -0.05 -0.08 0.02 -0.05 -0.03 6 1 0.07 0.17 -0.10 0.00 -0.05 0.08 0.02 0.05 -0.03 7 6 0.04 0.01 0.23 0.16 0.10 -0.07 -0.13 0.00 0.03 8 1 -0.23 -0.22 0.10 0.38 0.09 -0.10 0.66 -0.03 -0.05 9 6 0.04 -0.01 0.23 -0.16 0.10 0.07 -0.13 0.00 0.03 10 1 -0.23 0.22 0.10 -0.38 0.09 0.10 0.66 0.03 -0.05 11 1 0.06 -0.30 -0.04 0.13 -0.06 -0.16 -0.01 -0.03 -0.01 12 1 0.06 0.30 -0.04 -0.13 -0.06 0.16 -0.01 0.03 -0.01 13 6 -0.12 -0.04 -0.07 0.17 -0.08 0.08 0.07 -0.01 0.03 14 1 -0.09 0.09 -0.11 0.28 0.01 0.19 0.09 -0.06 0.11 15 1 0.04 0.03 -0.05 0.12 0.02 0.12 -0.03 0.01 0.05 16 6 -0.12 0.04 -0.07 -0.17 -0.08 -0.08 0.07 0.01 0.03 17 1 -0.09 -0.09 -0.11 -0.28 0.01 -0.19 0.09 0.06 0.11 18 1 0.04 -0.03 -0.05 -0.12 0.02 -0.12 -0.03 -0.01 0.05 19 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.03 0.00 -0.03 20 1 0.02 0.00 0.01 0.00 0.04 0.00 -0.06 0.00 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 22 8 -0.01 -0.01 0.03 -0.04 0.07 -0.03 0.00 -0.06 0.01 23 8 -0.01 0.01 0.03 0.04 0.07 0.03 0.00 0.06 0.01 13 14 15 A A A Frequencies -- 744.3302 791.6757 812.5852 Red. masses -- 7.1268 2.1583 4.8431 Frc consts -- 2.3264 0.7970 1.8841 IR Inten -- 3.8487 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 -0.03 -0.02 0.08 0.15 0.03 0.20 0.09 2 6 0.02 0.05 -0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 3 6 0.02 -0.05 -0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 4 6 -0.08 -0.14 -0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 5 1 0.00 0.01 0.02 -0.11 0.23 0.09 0.06 0.23 0.09 6 1 0.00 -0.01 0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 7 6 -0.08 0.00 -0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 8 1 0.36 -0.03 -0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 9 6 -0.08 0.00 -0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 10 1 0.36 0.03 -0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 11 1 0.13 -0.05 -0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 12 1 0.13 0.05 -0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 13 6 0.06 0.00 0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 14 1 0.08 -0.02 0.07 0.19 -0.20 0.32 0.29 0.05 0.18 15 1 0.01 0.01 0.03 -0.31 0.24 0.05 0.06 0.03 0.09 16 6 0.06 0.00 0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 17 1 0.08 0.02 0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 18 1 0.01 -0.01 0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 19 6 0.15 0.00 0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 20 1 0.40 0.00 0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 21 1 0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 22 8 -0.05 0.40 -0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 23 8 -0.05 -0.40 -0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 16 17 18 A A A Frequencies -- 834.7069 859.3931 865.8221 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1444 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.07 -0.06 -0.01 0.16 0.02 0.08 0.03 2 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 0.11 -0.03 0.00 3 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 0.11 0.03 0.00 4 6 0.00 -0.06 0.07 0.06 -0.01 -0.16 0.02 -0.08 0.03 5 1 -0.05 0.13 0.05 -0.15 -0.23 0.26 -0.02 0.17 0.00 6 1 -0.05 -0.13 0.05 0.15 -0.23 -0.26 -0.02 -0.17 0.00 7 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 -0.04 0.00 0.00 8 1 -0.04 -0.02 -0.12 0.12 -0.30 -0.32 0.19 0.03 0.01 9 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 -0.04 0.00 0.00 10 1 -0.04 0.02 -0.12 -0.12 -0.30 0.32 0.19 -0.03 0.01 11 1 -0.08 -0.12 -0.11 0.06 0.15 0.00 0.45 0.03 -0.01 12 1 -0.08 0.12 -0.11 -0.06 0.15 0.00 0.45 -0.03 -0.01 13 6 0.02 -0.09 0.11 -0.03 -0.05 -0.01 -0.10 0.13 0.00 14 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 -0.11 0.34 -0.17 15 1 0.37 -0.35 -0.02 -0.08 -0.14 -0.05 0.08 -0.06 -0.09 16 6 0.02 0.09 0.11 0.03 -0.05 0.01 -0.10 -0.13 0.00 17 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 -0.11 -0.34 -0.17 18 1 0.37 0.35 -0.02 0.08 -0.14 0.05 0.08 0.06 -0.09 19 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.02 20 1 -0.05 0.00 -0.01 0.00 0.01 0.00 -0.06 0.00 -0.02 21 1 0.00 0.00 0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 22 8 0.00 -0.03 -0.01 0.02 0.01 -0.02 -0.02 -0.02 0.00 23 8 0.00 0.03 -0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 19 20 21 A A A Frequencies -- 916.2201 959.8045 971.3698 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2334 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.02 0.05 0.02 0.00 0.00 0.01 2 6 0.10 -0.06 -0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 3 6 -0.10 -0.06 0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 4 6 0.00 0.00 -0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 5 1 0.00 -0.17 0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 6 1 0.00 -0.17 -0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 7 6 -0.01 0.02 0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 8 1 0.08 0.08 0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 9 6 0.01 0.02 -0.01 0.01 0.04 0.15 -0.11 0.00 0.03 10 1 -0.08 0.08 -0.05 0.00 0.04 0.17 0.69 -0.04 0.00 11 1 -0.26 -0.06 0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 12 1 0.26 -0.06 -0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 13 6 0.04 0.02 0.12 0.01 -0.07 0.02 0.02 0.00 0.00 14 1 -0.09 0.10 -0.15 0.00 0.00 -0.06 0.06 0.02 0.05 15 1 0.42 0.12 0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 16 6 -0.04 0.02 -0.12 0.01 0.07 0.02 -0.02 0.00 0.00 17 1 0.09 0.10 0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 18 1 -0.42 0.12 -0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 19 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 20 1 0.00 -0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 22 8 -0.02 0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 23 8 0.02 0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 997.5420 999.6204 1003.2434 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1187 9.9722 3.6467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 0.00 0.22 -0.13 0.11 0.02 -0.02 -0.01 2 6 0.05 0.05 -0.02 0.07 0.01 0.02 -0.09 0.08 -0.08 3 6 -0.05 0.05 0.02 0.07 -0.01 0.02 0.09 0.08 0.08 4 6 0.11 -0.05 0.00 0.22 0.13 0.11 -0.02 -0.02 0.01 5 1 -0.39 -0.01 0.00 0.27 -0.19 0.13 0.13 -0.05 -0.01 6 1 0.39 -0.01 0.00 0.27 0.19 0.13 -0.13 -0.05 0.01 7 6 0.02 -0.02 0.06 -0.01 0.01 -0.02 0.06 -0.01 0.13 8 1 -0.08 0.05 0.11 0.07 0.04 0.00 -0.10 0.17 0.26 9 6 -0.02 -0.02 -0.06 -0.01 -0.01 -0.02 -0.06 -0.01 -0.13 10 1 0.08 0.05 -0.11 0.07 -0.04 0.00 0.10 0.17 -0.26 11 1 -0.17 0.05 0.12 -0.17 0.00 0.14 0.32 0.07 0.27 12 1 0.17 0.05 -0.12 -0.17 0.00 0.14 -0.32 0.07 -0.27 13 6 0.00 -0.01 0.08 -0.07 -0.07 -0.02 -0.04 -0.05 0.05 14 1 -0.14 -0.01 -0.14 0.01 0.11 -0.01 -0.22 -0.14 -0.17 15 1 0.25 0.02 0.08 -0.07 -0.16 -0.05 0.12 -0.14 0.01 16 6 0.00 -0.01 -0.08 -0.07 0.07 -0.02 0.04 -0.05 -0.05 17 1 0.14 -0.01 0.14 0.01 -0.11 -0.01 0.22 -0.14 0.17 18 1 -0.25 0.02 -0.08 -0.07 0.16 -0.05 -0.12 -0.14 -0.01 19 6 0.00 0.29 0.00 -0.26 0.00 -0.20 0.00 -0.07 0.00 20 1 0.00 0.16 0.00 -0.18 0.00 -0.19 0.00 -0.03 0.00 21 1 0.00 0.37 0.00 -0.28 0.00 -0.25 0.00 -0.11 0.00 22 8 -0.05 -0.11 -0.04 -0.05 0.15 0.01 0.02 0.04 0.01 23 8 0.05 -0.11 0.04 -0.05 -0.15 0.01 -0.02 0.04 -0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6206 1055.8821 Red. masses -- 3.8594 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1450 8.9830 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.11 -0.10 0.13 0.10 -0.02 -0.06 -0.11 0.05 2 6 0.10 0.21 0.05 -0.16 0.00 0.02 -0.04 0.05 -0.12 3 6 -0.10 0.21 -0.05 -0.16 0.00 0.02 -0.04 -0.05 -0.12 4 6 -0.10 -0.11 0.10 0.13 -0.10 -0.02 -0.06 0.11 0.05 5 1 0.11 -0.27 -0.04 0.20 0.36 -0.13 0.01 -0.22 0.09 6 1 -0.11 -0.27 0.04 0.20 -0.36 -0.13 0.01 0.22 0.09 7 6 -0.03 -0.09 0.08 0.03 0.00 -0.01 0.01 -0.01 0.05 8 1 0.04 -0.18 0.01 -0.13 0.02 0.02 -0.04 -0.26 -0.10 9 6 0.03 -0.09 -0.08 0.03 0.00 -0.01 0.01 0.01 0.05 10 1 -0.04 -0.18 -0.01 -0.13 -0.02 0.02 -0.04 0.26 -0.10 11 1 -0.26 0.22 -0.16 -0.14 0.00 0.06 -0.15 -0.04 -0.12 12 1 0.26 0.22 0.16 -0.14 0.00 0.06 -0.15 0.04 -0.12 13 6 0.14 -0.03 0.01 0.06 0.13 0.04 0.04 0.15 0.03 14 1 0.25 0.01 0.15 -0.06 -0.07 0.01 0.21 0.45 0.08 15 1 -0.05 0.02 0.04 0.17 0.37 0.12 0.06 0.05 -0.02 16 6 -0.14 -0.03 -0.01 0.06 -0.13 0.04 0.04 -0.15 0.03 17 1 -0.25 0.01 -0.15 -0.06 0.07 0.01 0.21 -0.45 0.08 18 1 0.05 0.02 -0.04 0.17 -0.37 0.12 0.06 -0.05 -0.02 19 6 0.00 -0.02 0.00 -0.05 0.00 -0.06 -0.01 0.00 0.00 20 1 0.00 -0.08 0.00 -0.13 0.00 -0.07 0.04 0.00 0.00 21 1 0.00 -0.20 0.00 -0.04 0.00 0.00 -0.02 0.00 -0.05 22 8 -0.04 0.04 -0.01 -0.02 0.02 0.00 0.02 0.02 0.00 23 8 0.04 0.04 0.01 -0.02 -0.02 0.00 0.02 -0.02 0.00 28 29 30 A A A Frequencies -- 1108.7003 1114.8396 1140.4484 Red. masses -- 6.9742 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0131 0.1834 165.7572 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 0.03 0.19 0.02 0.03 -0.05 0.10 -0.05 0.03 2 6 -0.06 -0.02 -0.01 -0.03 0.01 0.11 0.03 0.00 0.00 3 6 0.06 -0.02 0.01 0.03 0.01 -0.11 0.03 0.00 0.00 4 6 -0.37 0.03 -0.19 -0.02 0.03 0.05 0.10 0.05 0.03 5 1 0.23 0.23 0.11 0.01 0.16 -0.09 0.00 0.22 -0.08 6 1 -0.23 0.23 -0.11 -0.01 0.16 0.09 0.00 -0.22 -0.08 7 6 0.03 0.00 -0.03 0.01 -0.03 -0.01 -0.01 0.00 0.00 8 1 -0.02 0.07 0.02 -0.01 -0.18 -0.11 0.02 -0.03 -0.02 9 6 -0.03 0.00 0.03 -0.01 -0.03 0.01 -0.01 0.00 0.00 10 1 0.02 0.07 -0.02 0.01 -0.18 0.11 0.02 0.03 -0.02 11 1 0.25 -0.02 -0.03 0.17 0.02 -0.44 -0.23 0.00 0.19 12 1 -0.25 -0.02 0.03 -0.17 0.02 0.44 -0.23 0.00 0.19 13 6 0.01 -0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 14 1 0.04 0.04 0.01 -0.17 0.13 -0.18 0.07 0.14 0.03 15 1 0.00 -0.05 -0.01 0.26 -0.10 0.05 -0.03 -0.02 -0.02 16 6 -0.01 -0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 17 1 -0.04 0.04 -0.01 0.17 0.13 0.18 0.07 -0.14 0.03 18 1 0.00 -0.05 0.01 -0.26 -0.10 -0.05 -0.03 0.02 -0.02 19 6 0.00 0.22 0.00 0.00 -0.02 0.00 0.08 0.00 0.24 20 1 0.00 -0.30 0.00 0.00 -0.05 0.00 0.56 0.00 0.27 21 1 0.00 -0.12 0.00 0.00 0.07 0.00 -0.09 0.00 -0.34 22 8 -0.18 -0.08 -0.11 0.00 0.00 0.02 -0.11 -0.05 -0.11 23 8 0.18 -0.08 0.11 0.00 0.00 -0.02 -0.11 0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8560 1175.9760 1195.8856 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5713 14.4133 112.9468 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 2 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 4 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 5 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 6 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 7 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 8 1 0.02 0.49 0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 9 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 10 1 0.02 -0.49 0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 11 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 12 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 13 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 14 1 0.06 0.09 0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 15 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 16 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 17 1 0.06 -0.09 0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 18 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 19 6 0.00 0.00 0.02 0.12 0.00 -0.06 0.13 0.00 0.00 20 1 0.05 0.00 0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 21 1 -0.02 0.00 -0.04 0.27 0.00 0.45 0.22 0.00 0.32 22 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 23 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 34 35 36 A A A Frequencies -- 1212.2294 1223.0184 1262.4162 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 2 6 0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 0.01 3 6 0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 5 1 -0.02 0.02 -0.01 0.01 0.09 -0.03 0.10 -0.17 0.03 6 1 -0.02 -0.02 -0.01 -0.01 0.09 0.03 -0.10 -0.17 -0.03 7 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.04 -0.22 -0.13 0.00 -0.01 0.00 0.00 0.03 0.01 9 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.04 0.22 -0.13 0.00 -0.01 0.00 0.00 0.03 -0.01 11 1 -0.21 0.04 -0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 12 1 -0.21 -0.04 -0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 13 6 -0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 0.01 0.04 14 1 -0.10 -0.06 -0.05 0.00 0.01 0.00 0.09 0.38 0.01 15 1 0.30 0.40 0.15 0.00 -0.01 0.00 -0.06 -0.30 -0.08 16 6 -0.05 0.03 0.01 0.00 0.00 0.00 0.06 0.01 -0.04 17 1 -0.10 0.06 -0.05 0.00 0.01 0.00 -0.09 0.38 -0.01 18 1 0.30 -0.40 0.15 0.00 -0.01 0.00 0.06 -0.30 0.08 19 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 20 1 -0.03 0.00 -0.01 0.00 0.68 0.00 0.00 0.01 0.00 21 1 0.03 0.00 0.04 0.00 -0.71 0.00 0.00 -0.02 0.00 22 8 -0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 -0.01 23 8 -0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1271.8316 1284.1747 1326.5216 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 2 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 4 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 5 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 6 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 7 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 8 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 9 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 10 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 11 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 12 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 13 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 14 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 15 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 16 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 17 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 18 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 19 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 21 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 23 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1344.2452 1357.9294 1359.2495 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 -0.05 0.02 0.03 2 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 -0.10 3 6 0.01 -0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 0.10 4 6 0.01 0.03 0.01 -0.04 -0.03 0.01 0.05 0.02 -0.03 5 1 0.10 -0.16 0.06 0.52 -0.11 0.03 0.24 -0.09 0.05 6 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 -0.24 -0.09 -0.05 7 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 0.02 8 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 0.09 0.10 9 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 10 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 0.09 -0.10 11 1 -0.09 0.00 -0.26 0.22 0.01 0.13 0.19 0.03 -0.42 12 1 0.09 0.00 0.26 0.22 -0.01 0.13 -0.19 0.03 0.42 13 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 -0.04 -0.04 -0.02 14 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 0.20 0.33 0.11 15 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 -0.01 0.00 0.00 16 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 0.04 -0.04 0.02 17 1 0.20 -0.31 0.11 0.19 -0.20 0.12 -0.20 0.33 -0.11 18 1 0.20 -0.27 0.09 0.15 -0.16 0.07 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 21 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 0.16 0.00 22 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 23 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 43 44 45 A A A Frequencies -- 1369.1233 1377.1698 1416.8265 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 2 6 0.01 -0.02 0.02 -0.06 0.00 0.02 0.01 0.04 0.11 3 6 -0.01 -0.02 -0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 4 6 0.05 0.00 -0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 5 1 0.53 -0.02 -0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 6 1 -0.53 -0.02 0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 7 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 8 1 -0.02 -0.31 -0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 9 6 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.02 10 1 0.02 -0.31 0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 11 1 -0.01 -0.02 0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 12 1 0.01 -0.02 -0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 13 6 0.02 0.02 0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 14 1 -0.07 -0.11 -0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 15 1 -0.04 -0.05 -0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 16 6 -0.02 0.02 -0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 17 1 0.07 -0.11 0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 18 1 0.04 -0.05 0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 21 1 0.00 0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 22 8 -0.03 -0.02 -0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 23 8 0.03 -0.02 0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9337 1457.1115 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.01 0.05 -0.02 0.01 0.01 0.00 0.00 2 6 0.01 0.04 0.09 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 3 6 -0.01 0.04 -0.09 0.01 0.00 0.01 0.01 -0.01 0.01 4 6 0.04 -0.04 -0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.00 5 1 0.35 0.18 -0.10 -0.21 0.08 -0.01 -0.04 -0.01 0.01 6 1 -0.35 0.18 0.10 0.21 0.08 0.01 0.04 -0.01 -0.01 7 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 9 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 -0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 11 1 0.00 0.04 0.23 -0.04 0.00 0.01 -0.01 -0.01 -0.01 12 1 0.00 0.04 -0.23 0.04 0.00 -0.01 0.01 -0.01 0.01 13 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 14 1 0.01 0.07 -0.04 0.02 0.00 0.03 -0.13 0.24 -0.41 15 1 0.08 0.19 0.07 0.01 -0.02 -0.01 -0.42 0.24 0.13 16 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 17 1 -0.01 0.07 0.04 -0.02 0.00 -0.03 0.13 0.24 0.41 18 1 -0.08 0.19 -0.07 -0.01 -0.02 0.01 0.42 0.24 -0.13 19 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 20 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 21 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 22 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6852 1693.7269 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5876 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 5 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 0.01 6 1 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.01 7 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 8 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 10 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 11 1 -0.02 0.01 0.01 0.00 0.00 0.01 -0.02 0.07 -0.28 12 1 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.07 -0.28 13 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 14 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 15 1 0.42 -0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 16 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 17 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 18 1 0.42 0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 19 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.70 0.00 0.05 -0.04 0.00 0.00 21 1 0.00 0.00 -0.01 0.16 0.00 0.69 -0.01 0.00 -0.05 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0878 3042.4290 3046.0021 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8887 IR Inten -- 105.7854 1.1424 32.8128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 5 1 0.00 0.01 0.04 0.04 0.18 0.44 0.03 0.19 0.47 6 1 0.00 -0.01 0.04 -0.04 0.18 -0.44 -0.03 0.19 -0.47 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 13 6 0.00 0.00 0.00 -0.01 0.02 -0.03 0.01 -0.02 0.03 14 1 0.00 0.00 0.00 0.13 -0.06 -0.10 -0.14 0.06 0.10 15 1 0.00 0.00 0.00 0.02 -0.17 0.46 -0.02 0.15 -0.42 16 6 0.00 0.00 0.00 0.01 0.02 0.03 -0.01 -0.02 -0.03 17 1 0.00 0.00 0.00 -0.13 -0.06 0.10 0.14 0.06 -0.10 18 1 0.00 0.00 0.00 -0.02 -0.17 -0.46 0.02 0.15 0.42 19 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.33 0.00 -0.11 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 55 56 57 A A A Frequencies -- 3055.9046 3061.7873 3075.8360 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0164 102.5481 88.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 5 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 -0.01 -0.05 -0.12 6 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 -0.01 0.05 -0.12 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 12 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 13 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 14 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 -0.02 0.01 0.01 15 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 0.01 -0.02 16 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 17 1 0.18 0.07 -0.12 0.15 0.06 -0.10 -0.02 -0.01 0.01 18 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 -0.01 -0.02 19 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.08 0.00 0.05 20 1 0.00 0.00 0.05 0.01 0.00 -0.10 0.02 0.00 -0.31 21 1 -0.06 0.00 0.02 0.16 0.00 -0.04 0.89 0.00 -0.25 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 -- 3093.4875 3098.4028 3099.9981 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4497 68.3979 10.5906 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 0.01 2 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 6 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 11 1 0.00 -0.30 -0.01 0.01 0.63 0.02 0.01 0.68 0.02 12 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 13 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 14 1 -0.47 0.21 0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 15 1 0.02 -0.08 0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 16 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 17 1 0.47 0.21 -0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 18 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 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 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.2457 3185.5561 3207.7022 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5176 7.6401 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 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 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 8 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 9 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 10 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 11 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.10 -0.26 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 -0.01 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 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 -- 884.378951552.736171703.80680 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50108 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.44 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150373D-76 -76.822830 -176.891103 Total V=0 0.147908D+16 15.169992 34.930197 Vib (Bot) 0.372534D-90 -90.428834 -208.220085 Vib (Bot) 1 0.251039D+01 0.399742 0.920439 Vib (Bot) 2 0.111673D+01 0.047949 0.110407 Vib (Bot) 3 0.891770D+00 -0.049747 -0.114547 Vib (Bot) 4 0.885550D+00 -0.052787 -0.121546 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607786 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366427D+02 1.563988 3.601215 Vib (V=0) 1 0.305970D+01 0.485679 1.118318 Vib (V=0) 2 0.172356D+01 0.236426 0.544390 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180973 0.416706 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055713 -0.000082084 -0.000014242 2 6 -0.000001960 0.000024177 -0.000058622 3 6 -0.000002252 -0.000024205 -0.000058739 4 6 0.000055849 0.000082107 -0.000014348 5 1 0.000008448 -0.000006843 0.000005138 6 1 0.000008351 0.000006910 0.000005146 7 6 -0.000001497 -0.000043559 0.000021126 8 1 -0.000001200 0.000010967 0.000005498 9 6 -0.000001008 0.000043609 0.000021232 10 1 -0.000001123 -0.000010983 0.000005506 11 1 -0.000002321 0.000015253 0.000005299 12 1 -0.000002405 -0.000015260 0.000005294 13 6 0.000011513 -0.000032051 0.000011179 14 1 -0.000009785 0.000003236 -0.000003606 15 1 -0.000003105 0.000002658 0.000004445 16 6 0.000011570 0.000032050 0.000011162 17 1 -0.000009746 -0.000003247 -0.000003655 18 1 -0.000003089 -0.000002683 0.000004436 19 6 0.000004791 -0.000000074 -0.000061592 20 1 -0.000010175 0.000000011 -0.000002627 21 1 -0.000015891 0.000000016 0.000024698 22 8 -0.000045291 -0.000011986 0.000043593 23 8 -0.000045386 0.000011981 0.000043680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082107 RMS 0.000026887 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066676 RMS 0.000011599 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015021 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R2 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R3 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R4 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R5 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R6 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R7 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R8 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R9 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R10 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R11 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R12 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R13 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R14 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R15 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R16 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R17 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R18 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R19 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R20 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R21 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R22 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R23 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R24 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R25 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 A1 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A2 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A3 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A4 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A5 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A6 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A7 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A8 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A9 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A10 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A11 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A12 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A13 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A14 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A15 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A16 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A17 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A18 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A19 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A20 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A21 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A22 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A23 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A24 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A25 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A26 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A27 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A28 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A29 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A30 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A31 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A32 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A33 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A35 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A36 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A37 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A39 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A40 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A41 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A44 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A45 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A48 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A49 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A50 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 D1 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D2 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D3 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D4 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D5 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D6 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D7 1.09630 0.00000 0.00000 0.00003 0.00003 1.09633 D8 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D9 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.12050 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D12 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D13 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D16 -2.13730 0.00000 0.00000 0.00006 0.00006 -2.13724 D17 2.02538 0.00000 0.00000 0.00005 0.00005 2.02542 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.86416 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D20 0.22450 0.00000 0.00000 -0.00040 -0.00040 0.22410 D21 2.30601 -0.00001 0.00000 -0.00038 -0.00038 2.30562 D22 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D23 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D24 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D25 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D26 2.13453 0.00000 0.00000 -0.00006 -0.00006 2.13448 D27 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D28 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D29 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D30 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D31 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D32 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D33 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D34 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D35 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D36 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D37 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D38 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D39 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D40 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D41 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D42 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D43 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D44 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D45 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D46 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D47 2.14369 0.00000 0.00000 0.00001 0.00001 2.14371 D48 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D49 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D50 1.00791 0.00001 0.00000 0.00008 0.00008 1.00798 D51 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D52 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D53 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D54 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D55 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D56 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D57 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D58 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D59 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D60 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D61 -0.22451 0.00000 0.00000 0.00040 0.00040 -0.22410 D62 1.86416 0.00001 0.00000 0.00047 0.00047 1.86462 D63 -2.30602 0.00001 0.00000 0.00039 0.00039 -2.30562 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -3.14071 0.00000 0.00000 0.00002 0.00002 -3.14070 D66 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D70 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D71 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D74 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D75 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 D78 -2.43387 -0.00001 0.00000 0.00036 0.00036 -2.43351 D79 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D80 -1.73776 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D81 2.43387 0.00001 0.00000 -0.00037 -0.00037 2.43351 D82 0.37485 -0.00001 0.00000 -0.00067 -0.00067 0.37417 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001275 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-6.090679D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5493 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5538 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,22) 1.425 -DE/DX = 0.0001 ! ! R5 R(2,7) 1.511 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,9) 1.511 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,23) 1.425 -DE/DX = 0.0001 ! ! R14 R(7,8) 1.0866 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3387 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0941 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0974 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0941 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0974 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0997 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0968 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4135 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4135 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.5188 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.3556 -DE/DX = 0.0 ! ! A3 A(2,1,22) 113.7505 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.9964 -DE/DX = 0.0 ! ! A5 A(4,1,22) 104.9215 -DE/DX = 0.0 ! ! A6 A(5,1,22) 107.2744 -DE/DX = 0.0 ! ! A7 A(1,2,7) 108.8345 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.7826 -DE/DX = 0.0 ! ! A9 A(1,2,16) 106.0767 -DE/DX = 0.0 ! ! A10 A(7,2,12) 112.5825 -DE/DX = 0.0 ! ! A11 A(7,2,16) 108.2597 -DE/DX = 0.0 ! ! A12 A(12,2,16) 111.069 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.8345 -DE/DX = 0.0 ! ! A14 A(4,3,11) 109.7826 -DE/DX = 0.0 ! ! A15 A(4,3,13) 106.0767 -DE/DX = 0.0 ! ! A16 A(9,3,11) 112.5825 -DE/DX = 0.0 ! ! A17 A(9,3,13) 108.2598 -DE/DX = 0.0 ! ! A18 A(11,3,13) 111.0691 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.5188 -DE/DX = 0.0 ! ! A20 A(1,4,6) 111.9965 -DE/DX = 0.0 ! ! A21 A(1,4,23) 104.9215 -DE/DX = 0.0 ! ! A22 A(3,4,6) 109.3556 -DE/DX = 0.0 ! ! A23 A(3,4,23) 113.7505 -DE/DX = 0.0 ! ! A24 A(6,4,23) 107.2744 -DE/DX = 0.0 ! ! A25 A(2,7,8) 121.5123 -DE/DX = 0.0 ! ! A26 A(2,7,9) 114.4404 -DE/DX = 0.0 ! ! A27 A(8,7,9) 124.0472 -DE/DX = 0.0 ! ! A28 A(3,9,7) 114.4404 -DE/DX = 0.0 ! ! A29 A(3,9,10) 121.5123 -DE/DX = 0.0 ! ! A30 A(7,9,10) 124.0472 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.2239 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.5384 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.98 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.8463 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.2239 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.5384 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.98 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.8463 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8328 -DE/DX = 0.0 ! ! A43 A(20,19,21) 110.0783 -DE/DX = 0.0 ! ! A44 A(20,19,22) 110.5275 -DE/DX = 0.0 ! ! A45 A(20,19,23) 110.5275 -DE/DX = 0.0 ! ! A46 A(21,19,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(21,19,23) 108.8076 -DE/DX = 0.0 ! ! A48 A(22,19,23) 108.0349 -DE/DX = 0.0 ! ! A49 A(1,22,19) 108.7576 -DE/DX = 0.0 ! ! A50 A(4,23,19) 108.7576 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -54.2166 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -177.8497 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 62.0679 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) -177.2903 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 59.0766 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -61.0059 -DE/DX = 0.0 ! ! D7 D(22,1,2,7) 62.8133 -DE/DX = 0.0 ! ! D8 D(22,1,2,12) -60.8198 -DE/DX = 0.0 ! ! D9 D(22,1,2,16) 179.0978 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -121.4959 -DE/DX = 0.0 ! ! D12 D(2,1,4,23) 122.4586 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 121.4963 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0002 -DE/DX = 0.0 ! ! D15 D(5,1,4,23) -116.0452 -DE/DX = 0.0 ! ! D16 D(22,1,4,3) -122.4583 -DE/DX = 0.0 ! ! D17 D(22,1,4,6) 116.0456 -DE/DX = 0.0 ! ! D18 D(22,1,4,23) 0.0002 -DE/DX = 0.0 ! ! D19 D(2,1,22,19) -106.8086 -DE/DX = 0.0 ! ! D20 D(4,1,22,19) 12.8629 -DE/DX = 0.0 ! ! D21 D(5,1,22,19) 132.1245 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -122.8247 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 57.1264 -DE/DX = 0.0 ! ! D24 D(12,2,7,8) -0.876 -DE/DX = 0.0 ! ! D25 D(12,2,7,9) 179.0751 -DE/DX = 0.0 ! ! D26 D(16,2,7,8) 122.2998 -DE/DX = 0.0 ! ! D27 D(16,2,7,9) -57.7491 -DE/DX = 0.0 ! ! D28 D(1,2,16,13) -61.971 -DE/DX = 0.0 ! ! D29 D(1,2,16,17) 176.3907 -DE/DX = 0.0 ! ! D30 D(1,2,16,18) 59.7006 -DE/DX = 0.0 ! ! D31 D(7,2,16,13) 54.7006 -DE/DX = 0.0 ! ! D32 D(7,2,16,17) -66.9377 -DE/DX = 0.0 ! ! D33 D(7,2,16,18) 176.3722 -DE/DX = 0.0 ! ! D34 D(12,2,16,13) 178.7878 -DE/DX = 0.0 ! ! D35 D(12,2,16,17) 57.1495 -DE/DX = 0.0 ! ! D36 D(12,2,16,18) -59.5407 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 54.2164 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) 177.2901 -DE/DX = 0.0 ! ! D39 D(9,3,4,23) -62.8135 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) 177.8494 -DE/DX = 0.0 ! ! D41 D(11,3,4,6) -59.0768 -DE/DX = 0.0 ! ! D42 D(11,3,4,23) 60.8195 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -62.0681 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) 61.0056 -DE/DX = 0.0 ! ! D45 D(13,3,4,23) -179.098 -DE/DX = 0.0 ! ! D46 D(4,3,9,7) -57.1267 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 122.8247 -DE/DX = 0.0 ! ! D48 D(11,3,9,7) -179.0753 -DE/DX = 0.0 ! ! D49 D(11,3,9,10) 0.8761 -DE/DX = 0.0 ! ! D50 D(13,3,9,7) 57.7488 -DE/DX = 0.0 ! ! D51 D(13,3,9,10) -122.2999 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -176.3907 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) -59.7006 -DE/DX = 0.0 ! ! D54 D(4,3,13,16) 61.9709 -DE/DX = 0.0 ! ! D55 D(9,3,13,14) 66.9376 -DE/DX = 0.0 ! ! D56 D(9,3,13,15) -176.3722 -DE/DX = 0.0 ! ! D57 D(9,3,13,16) -54.7007 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -57.1496 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) 59.5406 -DE/DX = 0.0 ! ! D60 D(11,3,13,16) -178.7879 -DE/DX = 0.0 ! ! D61 D(1,4,23,19) -12.8633 -DE/DX = 0.0 ! ! D62 D(3,4,23,19) 106.8083 -DE/DX = 0.0 ! ! D63 D(6,4,23,19) -132.1249 -DE/DX = 0.0 ! ! D64 D(2,7,9,3) 0.0002 -DE/DX = 0.0 ! ! D65 D(2,7,9,10) -179.9497 -DE/DX = 0.0 ! ! D66 D(8,7,9,3) 179.9499 -DE/DX = 0.0 ! ! D67 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0001 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.5731 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.8796 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.573 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5473 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.8797 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5472 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0001 -DE/DX = 0.0 ! ! D77 D(20,19,22,1) 99.5667 -DE/DX = 0.0 ! ! D78 D(21,19,22,1) -139.4504 -DE/DX = 0.0 ! ! D79 D(23,19,22,1) -21.477 -DE/DX = 0.0 ! ! D80 D(20,19,23,4) -99.5666 -DE/DX = 0.0 ! ! D81 D(21,19,23,4) 139.4506 -DE/DX = 0.0 ! ! 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AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 10 minutes 20.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:28:03 2018.