Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5904. 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 12-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Pr oduct Minimum B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.02128 0.85106 0. C 0.89797 0.2194 -1.37084 C 0.89852 2.82417 -1.37085 C 1.02246 2.19247 -0.00009 H 1.10049 0.21211 0.86485 H 1.10003 2.83141 0.86492 C -0.41824 0.74869 -2.00612 H -0.53462 0.35657 -3.03021 H -1.27962 0.36617 -1.43032 C -0.41797 2.2952 -2.006 H -0.53425 2.68741 -3.03008 H -1.27925 2.67796 -1.43021 H 0.91539 3.93025 -1.32514 H 0.91459 -0.88668 -1.32517 C 2.05005 2.30103 -2.27242 H 2.0272 2.75528 -3.28066 C 2.0498 0.74227 -2.27232 H 2.02686 0.28793 -3.28052 O 3.345 2.67364 -1.75319 O 3.34467 0.36944 -1.75312 C 3.94774 1.52162 -1.13455 H 5.01075 1.52151 -1.41039 H 3.72903 1.52183 -0.05755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,4) 1.3414 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5544 estimate D2E/DX2 ! ! R5 R(2,14) 1.1072 estimate D2E/DX2 ! ! R6 R(2,17) 1.5533 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,10) 1.5545 estimate D2E/DX2 ! ! R9 R(3,13) 1.1072 estimate D2E/DX2 ! ! R10 R(3,15) 1.5532 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1028 estimate D2E/DX2 ! ! R13 R(7,9) 1.1045 estimate D2E/DX2 ! ! R14 R(7,10) 1.5465 estimate D2E/DX2 ! ! R15 R(10,11) 1.1028 estimate D2E/DX2 ! ! R16 R(10,12) 1.1045 estimate D2E/DX2 ! ! R17 R(15,16) 1.1061 estimate D2E/DX2 ! ! R18 R(15,17) 1.5588 estimate D2E/DX2 ! ! R19 R(15,19) 1.4441 estimate D2E/DX2 ! ! R20 R(17,18) 1.1061 estimate D2E/DX2 ! ! R21 R(17,20) 1.444 estimate D2E/DX2 ! ! R22 R(19,21) 1.4399 estimate D2E/DX2 ! ! R23 R(20,21) 1.4401 estimate D2E/DX2 ! ! R24 R(21,22) 1.0982 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6528 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.0053 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.3417 estimate D2E/DX2 ! ! A4 A(1,2,7) 107.2697 estimate D2E/DX2 ! ! A5 A(1,2,14) 112.2184 estimate D2E/DX2 ! ! A6 A(1,2,17) 108.9393 estimate D2E/DX2 ! ! A7 A(7,2,14) 111.7005 estimate D2E/DX2 ! ! A8 A(7,2,17) 106.0271 estimate D2E/DX2 ! ! A9 A(14,2,17) 110.4324 estimate D2E/DX2 ! ! A10 A(4,3,10) 107.2903 estimate D2E/DX2 ! ! A11 A(4,3,13) 112.2168 estimate D2E/DX2 ! ! A12 A(4,3,15) 108.9189 estimate D2E/DX2 ! ! A13 A(10,3,13) 111.6991 estimate D2E/DX2 ! ! A14 A(10,3,15) 106.0275 estimate D2E/DX2 ! ! A15 A(13,3,15) 110.4347 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6525 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.3426 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0048 estimate D2E/DX2 ! ! A19 A(2,7,8) 110.3547 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.2323 estimate D2E/DX2 ! ! A21 A(2,7,10) 109.8972 estimate D2E/DX2 ! ! A22 A(8,7,9) 106.1821 estimate D2E/DX2 ! ! A23 A(8,7,10) 110.8345 estimate D2E/DX2 ! ! A24 A(9,7,10) 110.2693 estimate D2E/DX2 ! ! A25 A(3,10,7) 109.9052 estimate D2E/DX2 ! ! A26 A(3,10,11) 110.3479 estimate D2E/DX2 ! ! A27 A(3,10,12) 109.2378 estimate D2E/DX2 ! ! A28 A(7,10,11) 110.8282 estimate D2E/DX2 ! ! A29 A(7,10,12) 110.2709 estimate D2E/DX2 ! ! A30 A(11,10,12) 106.1797 estimate D2E/DX2 ! ! A31 A(3,15,16) 112.0533 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.6726 estimate D2E/DX2 ! ! A33 A(3,15,19) 111.667 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.2511 estimate D2E/DX2 ! ! A35 A(16,15,19) 103.9051 estimate D2E/DX2 ! ! A36 A(17,15,19) 104.9604 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.6805 estimate D2E/DX2 ! ! A38 A(2,17,18) 112.0466 estimate D2E/DX2 ! ! A39 A(2,17,20) 111.6758 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.2493 estimate D2E/DX2 ! ! A41 A(15,17,20) 104.9551 estimate D2E/DX2 ! ! A42 A(18,17,20) 103.9021 estimate D2E/DX2 ! ! A43 A(15,19,21) 108.8704 estimate D2E/DX2 ! ! A44 A(17,20,21) 108.8676 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2769 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2987 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7307 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.3007 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7408 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0257 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -57.7103 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 179.2477 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 56.6424 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 122.4314 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -0.6106 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -123.2159 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0731 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 179.9708 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.9193 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.183 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 177.2789 estimate D2E/DX2 ! ! D12 D(1,2,7,9) -66.3456 estimate D2E/DX2 ! ! D13 D(1,2,7,10) 54.7504 estimate D2E/DX2 ! ! D14 D(14,2,7,8) -59.36 estimate D2E/DX2 ! ! D15 D(14,2,7,9) 57.0155 estimate D2E/DX2 ! ! D16 D(14,2,7,10) 178.1114 estimate D2E/DX2 ! ! D17 D(17,2,7,8) 60.9874 estimate D2E/DX2 ! ! D18 D(17,2,7,9) 177.3629 estimate D2E/DX2 ! ! D19 D(17,2,7,10) -61.5412 estimate D2E/DX2 ! ! D20 D(1,2,17,15) -53.7707 estimate D2E/DX2 ! ! D21 D(1,2,17,18) 178.245 estimate D2E/DX2 ! ! D22 D(1,2,17,20) 62.1473 estimate D2E/DX2 ! ! D23 D(7,2,17,15) 61.3878 estimate D2E/DX2 ! ! D24 D(7,2,17,18) -66.5964 estimate D2E/DX2 ! ! D25 D(7,2,17,20) 177.3059 estimate D2E/DX2 ! ! D26 D(14,2,17,15) -177.444 estimate D2E/DX2 ! ! D27 D(14,2,17,18) 54.5717 estimate D2E/DX2 ! ! D28 D(14,2,17,20) -61.526 estimate D2E/DX2 ! ! D29 D(10,3,4,1) 57.6002 estimate D2E/DX2 ! ! D30 D(10,3,4,6) -122.3055 estimate D2E/DX2 ! ! D31 D(13,3,4,1) -179.3463 estimate D2E/DX2 ! ! D32 D(13,3,4,6) 0.748 estimate D2E/DX2 ! ! D33 D(15,3,4,1) -56.7535 estimate D2E/DX2 ! ! D34 D(15,3,4,6) 123.3407 estimate D2E/DX2 ! ! D35 D(4,3,10,7) -54.7426 estimate D2E/DX2 ! ! D36 D(4,3,10,11) -177.2642 estimate D2E/DX2 ! ! D37 D(4,3,10,12) 66.3638 estimate D2E/DX2 ! ! D38 D(13,3,10,7) -178.1149 estimate D2E/DX2 ! ! D39 D(13,3,10,11) 59.3635 estimate D2E/DX2 ! ! D40 D(13,3,10,12) -57.0084 estimate D2E/DX2 ! ! D41 D(15,3,10,7) 61.5355 estimate D2E/DX2 ! ! D42 D(15,3,10,11) -60.9861 estimate D2E/DX2 ! ! D43 D(15,3,10,12) -177.3581 estimate D2E/DX2 ! ! D44 D(4,3,15,16) -178.2331 estimate D2E/DX2 ! ! D45 D(4,3,15,17) 53.7814 estimate D2E/DX2 ! ! D46 D(4,3,15,19) -62.1331 estimate D2E/DX2 ! ! D47 D(10,3,15,16) 66.5939 estimate D2E/DX2 ! ! D48 D(10,3,15,17) -61.3915 estimate D2E/DX2 ! ! D49 D(10,3,15,19) -177.3061 estimate D2E/DX2 ! ! D50 D(13,3,15,16) -54.5741 estimate D2E/DX2 ! ! D51 D(13,3,15,17) 177.4404 estimate D2E/DX2 ! ! D52 D(13,3,15,19) 61.5259 estimate D2E/DX2 ! ! D53 D(2,7,10,3) 0.0087 estimate D2E/DX2 ! ! D54 D(2,7,10,11) 122.2458 estimate D2E/DX2 ! ! D55 D(2,7,10,12) -120.4752 estimate D2E/DX2 ! ! D56 D(8,7,10,3) -122.2356 estimate D2E/DX2 ! ! D57 D(8,7,10,11) 0.0015 estimate D2E/DX2 ! ! D58 D(8,7,10,12) 117.2805 estimate D2E/DX2 ! ! D59 D(9,7,10,3) 120.4797 estimate D2E/DX2 ! ! D60 D(9,7,10,11) -117.2833 estimate D2E/DX2 ! ! D61 D(9,7,10,12) -0.0043 estimate D2E/DX2 ! ! D62 D(3,15,17,2) 0.0077 estimate D2E/DX2 ! ! D63 D(3,15,17,18) 126.7587 estimate D2E/DX2 ! ! D64 D(3,15,17,20) -120.0954 estimate D2E/DX2 ! ! D65 D(16,15,17,2) -126.7471 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0039 estimate D2E/DX2 ! ! D67 D(16,15,17,20) 113.1498 estimate D2E/DX2 ! ! D68 D(19,15,17,2) 120.0994 estimate D2E/DX2 ! ! D69 D(19,15,17,18) -113.1496 estimate D2E/DX2 ! ! D70 D(19,15,17,20) -0.0037 estimate D2E/DX2 ! ! D71 D(3,15,19,21) 103.8842 estimate D2E/DX2 ! ! D72 D(16,15,19,21) -135.1473 estimate D2E/DX2 ! ! D73 D(17,15,19,21) -14.8734 estimate D2E/DX2 ! ! D74 D(2,17,20,21) -103.8917 estimate D2E/DX2 ! ! D75 D(15,17,20,21) 14.8768 estimate D2E/DX2 ! ! D76 D(18,17,20,21) 135.1451 estimate D2E/DX2 ! ! D77 D(15,19,21,20) 24.4197 estimate D2E/DX2 ! ! D78 D(15,19,21,22) 138.9652 estimate D2E/DX2 ! ! D79 D(15,19,21,23) -94.1703 estimate D2E/DX2 ! ! D80 D(17,20,21,19) -24.4224 estimate D2E/DX2 ! ! D81 D(17,20,21,22) -138.9665 estimate D2E/DX2 ! ! D82 D(17,20,21,23) 94.1609 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 1.021277 0.851064 0.000000 2 6 0 0.897974 0.219401 -1.370840 3 6 0 0.898518 2.824170 -1.370846 4 6 0 1.022458 2.192474 -0.000086 5 1 0 1.100489 0.212113 0.864849 6 1 0 1.100032 2.831410 0.864922 7 6 0 -0.418238 0.748689 -2.006116 8 1 0 -0.534621 0.356568 -3.030213 9 1 0 -1.279616 0.366173 -1.430315 10 6 0 -0.417970 2.295205 -2.005999 11 1 0 -0.534249 2.687411 -3.030084 12 1 0 -1.279245 2.677961 -1.430213 13 1 0 0.915392 3.930250 -1.325142 14 1 0 0.914594 -0.886683 -1.325166 15 6 0 2.050053 2.301035 -2.272418 16 1 0 2.027202 2.755284 -3.280664 17 6 0 2.049797 0.742269 -2.272319 18 1 0 2.026865 0.287930 -3.280525 19 8 0 3.344996 2.673642 -1.753191 20 8 0 3.344668 0.369436 -1.753122 21 6 0 3.947740 1.521619 -1.134546 22 1 0 5.010755 1.521515 -1.410386 23 1 0 3.729034 1.521835 -0.057548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514399 0.000000 3 C 2.405709 2.604769 0.000000 4 C 1.341411 2.405718 1.514392 0.000000 5 H 1.078191 2.244854 3.444121 2.162413 0.000000 6 H 2.162421 3.444133 2.244843 1.078191 2.619297 7 C 2.471272 1.554392 2.538707 2.860817 3.291943 8 H 3.442025 2.196511 3.300977 3.869976 4.226814 9 H 2.752277 2.183341 3.284746 3.268100 3.310047 10 C 2.860246 2.538523 1.554466 2.471654 3.858336 11 H 3.869527 3.300822 2.196496 3.442265 4.895914 12 H 3.267333 3.284559 2.183473 2.752962 4.124421 13 H 3.353893 3.711171 1.107152 2.187945 4.319128 14 H 2.187970 1.107151 3.711169 3.353905 2.457250 15 C 2.885252 2.544274 1.553234 2.496243 3.886864 16 H 3.924372 3.369464 2.219477 3.476846 4.950939 17 C 2.496622 1.553303 2.544093 2.884712 3.320252 18 H 3.477092 2.219457 3.369355 3.923952 4.248299 19 O 3.434405 3.486747 2.480746 2.949421 4.236870 20 O 2.950178 2.480919 3.486474 3.433549 3.451791 21 C 3.209521 3.324557 3.324189 3.208476 3.717422 22 H 4.284230 4.314166 4.313811 4.283182 4.709714 23 H 2.790196 3.381711 3.381220 2.789016 3.078220 6 7 8 9 10 6 H 0.000000 7 C 3.858203 0.000000 8 H 4.895816 1.102760 0.000000 9 H 4.124104 1.104462 1.764875 0.000000 10 C 3.291509 1.546516 2.195663 2.189751 0.000000 11 H 4.226427 2.195589 2.330843 2.915987 1.102768 12 H 3.309403 2.189769 2.916047 2.311788 1.104457 13 H 2.457218 3.516337 4.216753 4.187095 2.216933 14 H 4.319154 2.216884 2.559899 2.528886 3.516201 15 C 3.320654 2.927995 3.322009 3.942020 2.482368 16 H 4.248685 3.410436 3.518452 4.479586 2.795588 17 C 3.887010 2.482358 2.720732 3.454766 2.927868 18 H 4.951065 2.795522 2.574602 3.789751 3.410394 19 O 3.452430 4.234542 4.695854 5.178388 3.790388 20 O 4.237200 3.790422 4.084117 4.635539 4.234380 21 C 3.717911 4.518719 5.004244 5.361696 4.518549 22 H 4.710266 5.515988 5.893398 6.395622 5.515832 23 H 3.078569 4.646992 5.326663 5.320396 4.646741 11 12 13 14 15 11 H 0.000000 12 H 1.764850 0.000000 13 H 2.559870 2.528972 0.000000 14 H 4.216638 4.186962 4.816933 0.000000 15 C 2.720655 3.454795 2.199802 3.513986 0.000000 16 H 2.574573 3.789821 2.537860 4.280864 1.106085 17 C 3.321909 3.941899 3.513864 2.199834 1.558766 18 H 3.518456 4.479539 4.280816 2.537773 2.251535 19 O 4.084016 4.635508 2.768622 4.331971 1.444060 20 O 4.695704 5.178236 4.331737 2.768798 2.382598 21 C 5.004034 5.361522 3.877237 3.877658 2.345945 22 H 5.893200 6.395456 4.751975 4.752390 3.180646 23 H 5.326361 5.320122 3.914567 3.915212 2.886482 16 17 18 19 20 16 H 0.000000 17 C 2.251555 0.000000 18 H 2.467354 1.106087 0.000000 19 O 2.019015 2.382695 3.124394 0.000000 20 O 3.124319 1.444043 2.018962 2.304206 0.000000 21 C 3.133084 2.346082 3.133205 1.439854 1.440090 22 H 3.731181 3.180790 3.731320 2.054182 2.054410 23 H 3.847870 2.886654 3.848049 2.085509 2.085841 21 22 23 21 C 0.000000 22 H 1.098221 0.000000 23 H 1.098980 1.863593 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 -0.600962 -0.670667 1.469756 2 6 0 -0.724265 -1.302330 0.098916 3 6 0 -0.723721 1.302439 0.098910 4 6 0 -0.599781 0.670743 1.469670 5 1 0 -0.521750 -1.309618 2.334605 6 1 0 -0.522207 1.309679 2.334678 7 6 0 -2.040477 -0.773042 -0.536360 8 1 0 -2.156860 -1.165163 -1.560457 9 1 0 -2.901855 -1.155558 0.039441 10 6 0 -2.040209 0.773474 -0.536243 11 1 0 -2.156488 1.165680 -1.560328 12 1 0 -2.901484 1.156230 0.039543 13 1 0 -0.706847 2.408519 0.144614 14 1 0 -0.707645 -2.408414 0.144590 15 6 0 0.427814 0.779304 -0.802662 16 1 0 0.404963 1.233553 -1.810908 17 6 0 0.427558 -0.779462 -0.802563 18 1 0 0.404626 -1.233801 -1.810769 19 8 0 1.722757 1.151911 -0.283435 20 8 0 1.722429 -1.152295 -0.283366 21 6 0 2.325501 -0.000112 0.335210 22 1 0 3.388516 -0.000216 0.059370 23 1 0 2.106795 0.000104 1.412208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269672 1.1690524 1.0615935 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.135653456376 -1.267377196946 2.777436713938 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 -1.135653456376 -1.267377196946 2.777436713938 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 -1.135653456376 -1.267377196946 2.777436713938 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.135653456376 -1.267377196946 2.777436713938 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.368662225980 -2.461047300943 0.186924541933 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 -1.368662225980 -2.461047300943 0.186924541933 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 -1.368662225980 -2.461047300943 0.186924541933 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.368662225980 -2.461047300943 0.186924541933 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.367634758295 2.461252748601 0.186913203576 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 -1.367634758295 2.461252748601 0.186913203576 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 -1.367634758295 2.461252748601 0.186913203576 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.367634758295 2.461252748601 0.186913203576 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.133421969619 1.267520335214 2.777274197491 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 -1.133421969619 1.267520335214 2.777274197491 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 -1.133421969619 1.267520335214 2.777274197491 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.133421969619 1.267520335214 2.777274197491 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.985964336659 -2.474819582757 4.411764470238 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 -0.985964336659 -2.474819582757 4.411764470238 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.986828487863 2.474934407837 4.411902420246 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 -0.986828487863 2.474934407837 4.411902420246 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -3.855942549203 -1.460838210070 -1.013573116862 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 -3.855942549203 -1.460838210070 -1.013573116862 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 -3.855942549203 -1.460838210070 -1.013573116862 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -3.855942549203 -1.460838210070 -1.013573116862 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -4.075874463933 -2.201839535300 -2.948835980372 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 -4.075874463933 -2.201839535300 -2.948835980372 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -5.483710986306 -2.183688871193 0.074533080180 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -5.483710986306 -2.183688871193 0.074533080180 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.855436425188 1.461653490111 -1.013352018905 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 C10 Shell 30 SP 3 bf 85 - 88 -3.855436425188 1.461653490111 -1.013352018905 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 C10 Shell 31 SP 1 bf 89 - 92 -3.855436425188 1.461653490111 -1.013352018905 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.855436425188 1.461653490111 -1.013352018905 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.075171972004 2.202815393531 -2.948592205701 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 -4.075171972004 2.202815393531 -2.948592205701 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -5.483010380129 2.184957326176 0.074725832245 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 -5.483010380129 2.184957326176 0.074725832245 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.335747750247 4.551441033183 0.273281246754 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.335747750247 4.551441033183 0.273281246754 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.337254746933 -4.551243137443 0.273235893326 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.337254746933 -4.551243137443 0.273235893326 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.808451133259 1.472671108273 -1.516810965502 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 0.808451133259 1.472671108273 -1.516810965502 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 0.808451133259 1.472671108273 -1.516810965502 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.808451133259 1.472671108273 -1.516810965502 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.765268906644 2.331077309644 -3.422119780079 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.765268906644 2.331077309644 -3.422119780079 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 0.807967688513 -1.472969737034 -1.516623882615 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 0.807967688513 -1.472969737034 -1.516623882615 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 0.807967688513 -1.472969737034 -1.516623882615 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 0.807967688513 -1.472969737034 -1.516623882615 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.764632583605 -2.331546023306 -3.421857108147 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.764632583605 -2.331546023306 -3.421857108147 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.255538683234 2.176796563583 -0.535614134702 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.255538683234 2.176796563583 -0.535614134702 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.255538683234 2.176796563583 -0.535614134702 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.255538683234 2.176796563583 -0.535614134702 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.254919333698 -2.177521730238 -0.535483743599 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.254919333698 -2.177521730238 -0.535483743599 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.254919333698 -2.177521730238 -0.535483743599 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.254919333698 -2.177521730238 -0.535483743599 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.394560011775 -0.000211279476 0.633455488777 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.394560011775 -0.000211279476 0.633455488777 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.394560011775 -0.000211279476 0.633455488777 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.394560011775 -0.000211279476 0.633455488777 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.403367236946 -0.000407589258 0.112193432282 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.403367236946 -0.000407589258 0.112193432282 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 3.981265568111 0.000196855749 2.668686754443 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 3.981265568111 0.000196855749 2.668686754443 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4036541684 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=164757679. 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) = -500.580886284 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -- -19.14339 -19.14338 -10.27060 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18920 -10.18901 -10.18419 Alpha occ. eigenvalues -- -10.18335 -1.06223 -0.97500 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74900 -0.74085 -0.63566 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52570 -0.49654 -0.49607 -0.47689 Alpha occ. eigenvalues -- -0.46109 -0.43033 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38817 -0.38001 -0.37524 -0.34913 -0.34170 Alpha occ. eigenvalues -- -0.31703 -0.30648 -0.30441 -0.26333 -0.25404 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01464 0.07641 0.09037 0.11845 0.12089 Alpha virt. eigenvalues -- 0.13805 0.13863 0.14088 0.15923 0.16033 Alpha virt. eigenvalues -- 0.16433 0.18110 0.18348 0.19330 0.20299 Alpha virt. eigenvalues -- 0.20976 0.22031 0.22512 0.23265 0.23916 Alpha virt. eigenvalues -- 0.25361 0.28707 0.30580 0.34319 0.40799 Alpha virt. eigenvalues -- 0.41236 0.48275 0.50696 0.52658 0.53344 Alpha virt. eigenvalues -- 0.53517 0.56055 0.56512 0.58066 0.59859 Alpha virt. eigenvalues -- 0.60459 0.61548 0.63637 0.64230 0.65559 Alpha virt. eigenvalues -- 0.68563 0.68666 0.70672 0.73097 0.74873 Alpha virt. eigenvalues -- 0.79251 0.80414 0.81911 0.82139 0.84077 Alpha virt. eigenvalues -- 0.84228 0.85029 0.85276 0.85968 0.86768 Alpha virt. eigenvalues -- 0.88534 0.89104 0.90075 0.91515 0.93341 Alpha virt. eigenvalues -- 0.94735 0.95282 0.97227 0.98345 1.01665 Alpha virt. eigenvalues -- 1.06258 1.10892 1.11577 1.14436 1.17302 Alpha virt. eigenvalues -- 1.19064 1.21363 1.26271 1.28296 1.30358 Alpha virt. eigenvalues -- 1.39415 1.39416 1.47806 1.48990 1.50929 Alpha virt. eigenvalues -- 1.58539 1.62197 1.64339 1.68472 1.70438 Alpha virt. eigenvalues -- 1.70814 1.71074 1.74899 1.75293 1.76029 Alpha virt. eigenvalues -- 1.80416 1.82721 1.83033 1.86329 1.86748 Alpha virt. eigenvalues -- 1.92182 1.95441 1.96249 1.96577 1.98456 Alpha virt. eigenvalues -- 2.02645 2.03322 2.05959 2.06121 2.10105 Alpha virt. eigenvalues -- 2.10349 2.13533 2.20947 2.21999 2.22755 Alpha virt. eigenvalues -- 2.24040 2.27067 2.29012 2.30058 2.36057 Alpha virt. eigenvalues -- 2.39368 2.40472 2.43588 2.43879 2.46794 Alpha virt. eigenvalues -- 2.47784 2.54225 2.59414 2.61437 2.65746 Alpha virt. eigenvalues -- 2.66301 2.69372 2.69576 2.70089 2.74809 Alpha virt. eigenvalues -- 2.77579 2.84217 2.86880 2.89212 2.92710 Alpha virt. eigenvalues -- 2.97410 3.13477 4.00061 4.17347 4.18048 Alpha virt. eigenvalues -- 4.26865 4.30015 4.42961 4.43198 4.56435 Alpha virt. eigenvalues -- 4.56630 4.71903 4.98234 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14339 -19.14338 -10.27060 -10.23984 -10.23966 1 1 C 1S -0.00002 0.00000 -0.00006 -0.00012 0.00021 2 2S -0.00005 -0.00004 -0.00013 -0.00027 0.00058 3 2PX -0.00002 0.00004 -0.00006 -0.00001 -0.00004 4 2PY -0.00002 -0.00004 -0.00004 -0.00007 -0.00006 5 2PZ 0.00002 -0.00001 0.00002 0.00016 -0.00024 6 3S 0.00027 0.00010 0.00100 -0.00006 -0.00293 7 3PX 0.00004 0.00001 0.00005 -0.00002 -0.00005 8 3PY 0.00009 0.00002 -0.00011 0.00043 -0.00226 9 3PZ -0.00014 -0.00014 -0.00052 -0.00038 0.00102 10 4XX -0.00004 0.00001 -0.00011 -0.00009 0.00016 11 4YY -0.00003 0.00002 -0.00005 -0.00009 0.00020 12 4ZZ -0.00003 0.00001 -0.00002 -0.00008 0.00015 13 4XY 0.00001 -0.00001 -0.00001 0.00007 -0.00009 14 4XZ 0.00000 -0.00002 0.00001 -0.00008 0.00011 15 4YZ 0.00000 0.00001 0.00003 0.00003 0.00008 16 2 C 1S 0.00000 0.00002 0.00005 0.00134 -0.00132 17 2S -0.00001 0.00009 0.00020 -0.00024 0.00047 18 2PX -0.00001 0.00007 -0.00003 -0.00007 -0.00021 19 2PY -0.00001 0.00002 0.00003 -0.00004 0.00002 20 2PZ -0.00001 0.00002 0.00000 -0.00001 0.00030 21 3S -0.00013 0.00005 -0.00135 0.00345 -0.00607 22 3PX 0.00001 -0.00040 -0.00021 0.00181 -0.00276 23 3PY -0.00007 -0.00015 -0.00074 0.00049 -0.00163 24 3PZ -0.00007 -0.00025 -0.00046 -0.00055 0.00019 25 4XX -0.00002 0.00000 0.00001 -0.00021 0.00012 26 4YY -0.00002 0.00003 0.00002 -0.00012 0.00021 27 4ZZ 0.00000 0.00003 0.00004 -0.00025 0.00026 28 4XY 0.00000 -0.00003 -0.00003 0.00002 -0.00008 29 4XZ -0.00001 0.00001 -0.00003 0.00006 -0.00006 30 4YZ -0.00001 0.00000 -0.00003 0.00003 -0.00002 31 3 C 1S 0.00002 0.00000 0.00005 0.00134 0.00133 32 2S 0.00009 0.00002 0.00020 -0.00023 -0.00047 33 2PX 0.00007 0.00002 -0.00003 -0.00007 0.00021 34 2PY -0.00002 0.00000 -0.00003 0.00004 0.00002 35 2PZ 0.00002 0.00000 0.00000 -0.00001 -0.00030 36 3S 0.00009 -0.00011 -0.00136 0.00342 0.00608 37 3PX -0.00037 -0.00015 -0.00021 0.00180 0.00276 38 3PY 0.00011 0.00012 0.00075 -0.00048 -0.00163 39 3PZ -0.00020 -0.00016 -0.00046 -0.00055 -0.00020 40 4XX 0.00001 -0.00002 0.00001 -0.00021 -0.00012 41 4YY 0.00003 0.00000 0.00002 -0.00012 -0.00021 42 4ZZ 0.00002 0.00001 0.00004 -0.00025 -0.00026 43 4XY 0.00003 0.00001 0.00003 -0.00002 -0.00008 44 4XZ 0.00002 -0.00001 -0.00003 0.00006 0.00006 45 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 46 4 C 1S 0.00000 -0.00001 -0.00006 -0.00012 -0.00021 47 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 48 2PX 0.00004 0.00000 -0.00006 -0.00001 0.00004 49 2PY 0.00003 0.00003 0.00004 0.00007 -0.00006 50 2PZ -0.00002 0.00001 0.00002 0.00016 0.00024 51 3S -0.00001 0.00029 0.00101 -0.00003 0.00293 52 3PX -0.00001 0.00004 0.00004 -0.00002 0.00005 53 3PY 0.00002 -0.00009 0.00010 -0.00044 -0.00226 54 3PZ -0.00007 -0.00018 -0.00053 -0.00039 -0.00102 55 4XX 0.00003 -0.00003 -0.00011 -0.00009 -0.00016 56 4YY 0.00003 -0.00002 -0.00005 -0.00009 -0.00020 57 4ZZ 0.00002 -0.00002 -0.00002 -0.00008 -0.00015 58 4XY 0.00002 -0.00001 0.00001 -0.00006 -0.00009 59 4XZ -0.00002 -0.00001 0.00001 -0.00008 -0.00011 60 4YZ 0.00000 0.00000 -0.00003 -0.00003 0.00008 61 5 H 1S 0.00001 0.00000 0.00001 0.00009 -0.00009 62 2S 0.00004 0.00008 -0.00001 0.00027 -0.00062 63 6 H 1S 0.00000 0.00001 0.00001 0.00009 0.00009 64 2S 0.00006 0.00007 0.00000 0.00027 0.00062 65 7 C 1S -0.00001 0.00003 -0.00001 -0.00007 0.00007 66 2S -0.00004 0.00014 -0.00005 -0.00016 0.00019 67 2PX -0.00001 0.00004 0.00001 -0.00011 0.00014 68 2PY 0.00002 0.00001 -0.00002 -0.00002 -0.00004 69 2PZ 0.00001 -0.00002 0.00004 0.00008 -0.00002 70 3S 0.00029 -0.00076 0.00020 0.00045 -0.00042 71 3PX 0.00022 -0.00045 0.00024 0.00040 -0.00082 72 3PY 0.00011 0.00002 0.00011 -0.00009 0.00040 73 3PZ -0.00009 0.00008 -0.00002 -0.00040 0.00080 74 4XX 0.00000 0.00002 0.00003 0.00001 0.00000 75 4YY 0.00000 0.00005 -0.00002 -0.00005 0.00008 76 4ZZ 0.00000 0.00006 -0.00001 -0.00005 0.00008 77 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00003 78 4XZ 0.00001 -0.00001 0.00002 -0.00004 0.00005 79 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 80 8 H 1S -0.00003 0.00006 -0.00003 -0.00005 0.00010 81 2S -0.00001 0.00005 0.00000 -0.00036 0.00049 82 9 H 1S 0.00001 0.00000 0.00002 0.00000 -0.00003 83 2S 0.00008 -0.00012 0.00009 0.00041 -0.00059 84 10 C 1S 0.00003 0.00001 -0.00001 -0.00007 -0.00007 85 2S 0.00014 0.00002 -0.00005 -0.00016 -0.00019 86 2PX 0.00004 0.00001 0.00001 -0.00010 -0.00014 87 2PY 0.00000 -0.00002 0.00002 0.00002 -0.00004 88 2PZ -0.00002 0.00000 0.00004 0.00008 0.00002 89 3S -0.00082 -0.00004 0.00020 0.00045 0.00043 90 3PX -0.00050 0.00002 0.00024 0.00040 0.00083 91 3PY 0.00003 -0.00011 -0.00011 0.00009 0.00040 92 3PZ 0.00011 -0.00005 -0.00002 -0.00040 -0.00080 93 4XX 0.00002 0.00001 0.00003 0.00001 0.00000 94 4YY 0.00005 0.00002 -0.00002 -0.00005 -0.00008 95 4ZZ 0.00005 0.00002 -0.00001 -0.00005 -0.00008 96 4XY -0.00001 -0.00002 -0.00001 0.00002 -0.00003 97 4XZ -0.00001 0.00000 0.00002 -0.00004 -0.00005 98 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 99 11 H 1S 0.00007 0.00000 -0.00003 -0.00005 -0.00010 100 2S 0.00005 0.00001 0.00000 -0.00036 -0.00049 101 12 H 1S 0.00000 0.00001 0.00002 0.00000 0.00003 102 2S -0.00014 0.00002 0.00009 0.00041 0.00059 103 13 H 1S 0.00002 0.00000 0.00001 -0.00017 -0.00015 104 2S -0.00006 -0.00003 -0.00021 0.00004 0.00002 105 14 H 1S -0.00001 0.00002 0.00001 -0.00017 0.00015 106 2S -0.00001 -0.00007 -0.00021 0.00005 -0.00002 107 15 C 1S 0.00000 -0.00001 -0.00021 0.70128 0.70354 108 2S 0.00015 0.00007 -0.00042 0.03501 0.03649 109 2PX 0.00031 0.00003 -0.00001 0.00037 0.00025 110 2PY 0.00013 0.00003 0.00015 -0.00010 0.00003 111 2PZ 0.00012 0.00000 -0.00003 0.00039 0.00046 112 3S -0.00190 -0.00009 0.00127 -0.01061 -0.02559 113 3PX -0.00150 0.00012 0.00063 0.00022 0.00000 114 3PY -0.00043 -0.00017 -0.00049 -0.00073 0.00484 115 3PZ -0.00036 0.00017 0.00088 -0.00158 -0.00470 116 4XX 0.00024 0.00001 0.00008 -0.00612 -0.00586 117 4YY 0.00009 -0.00004 -0.00008 -0.00638 -0.00578 118 4ZZ 0.00006 -0.00001 -0.00008 -0.00606 -0.00570 119 4XY 0.00009 0.00003 -0.00004 0.00005 -0.00001 120 4XZ 0.00008 0.00001 0.00013 0.00006 0.00004 121 4YZ 0.00005 0.00002 -0.00001 -0.00012 0.00001 122 16 H 1S 0.00011 0.00003 0.00005 -0.00020 0.00013 123 2S 0.00005 0.00009 0.00024 0.00150 0.00097 124 17 C 1S -0.00001 0.00000 -0.00021 0.70319 -0.70164 125 2S 0.00000 0.00016 -0.00042 0.03511 -0.03639 126 2PX -0.00009 0.00030 -0.00001 0.00037 -0.00025 127 2PY 0.00002 -0.00013 -0.00015 0.00010 0.00003 128 2PZ -0.00005 0.00011 -0.00003 0.00039 -0.00046 129 3S 0.00068 -0.00178 0.00126 -0.01067 0.02556 130 3PX 0.00071 -0.00132 0.00063 0.00022 0.00001 131 3PY -0.00002 0.00047 0.00048 0.00072 0.00485 132 3PZ 0.00030 -0.00026 0.00088 -0.00159 0.00469 133 4XX -0.00009 0.00022 0.00008 -0.00614 0.00584 134 4YY -0.00007 0.00006 -0.00008 -0.00640 0.00576 135 4ZZ -0.00003 0.00005 -0.00008 -0.00608 0.00568 136 4XY 0.00001 -0.00010 0.00004 -0.00005 -0.00001 137 4XZ -0.00002 0.00007 0.00013 0.00006 -0.00004 138 4YZ 0.00000 -0.00005 0.00001 0.00012 0.00001 139 18 H 1S -0.00002 0.00011 0.00005 -0.00019 -0.00013 140 2S 0.00006 0.00008 0.00024 0.00151 -0.00097 141 19 O 1S 0.97174 0.20298 -0.00010 -0.00007 -0.00018 142 2S 0.02515 0.00530 -0.00015 -0.00012 -0.00066 143 2PX -0.00033 -0.00007 -0.00009 0.00008 0.00006 144 2PY -0.00077 -0.00014 0.00002 0.00000 0.00002 145 2PZ 0.00011 0.00004 -0.00005 0.00006 -0.00001 146 3S 0.01285 0.00266 0.00201 0.00121 0.00549 147 3PX -0.00040 0.00004 0.00064 -0.00060 -0.00151 148 3PY -0.00040 -0.00022 -0.00003 0.00034 -0.00063 149 3PZ -0.00010 -0.00001 0.00033 -0.00035 -0.00001 150 4XX -0.00805 -0.00166 -0.00025 -0.00036 -0.00056 151 4YY -0.00809 -0.00174 -0.00052 -0.00004 -0.00048 152 4ZZ -0.00803 -0.00167 -0.00010 -0.00017 -0.00041 153 4XY 0.00000 -0.00001 0.00015 -0.00008 -0.00009 154 4XZ -0.00003 -0.00003 -0.00016 -0.00020 -0.00026 155 4YZ 0.00003 0.00000 0.00023 0.00000 -0.00009 156 20 O 1S -0.20297 0.97174 -0.00010 -0.00007 0.00018 157 2S -0.00521 0.02517 -0.00015 -0.00012 0.00066 158 2PX 0.00007 -0.00033 -0.00009 0.00008 -0.00006 159 2PY -0.00018 0.00076 -0.00002 0.00000 0.00002 160 2PZ -0.00001 0.00012 -0.00005 0.00006 0.00001 161 3S -0.00271 0.01284 0.00201 0.00123 -0.00548 162 3PX 0.00020 -0.00035 0.00064 -0.00060 0.00151 163 3PY 0.00004 0.00045 0.00003 -0.00034 -0.00063 164 3PZ 0.00003 -0.00010 0.00033 -0.00035 0.00001 165 4XX 0.00170 -0.00805 -0.00025 -0.00036 0.00055 166 4YY 0.00164 -0.00811 -0.00052 -0.00004 0.00048 167 4ZZ 0.00168 -0.00803 -0.00010 -0.00017 0.00041 168 4XY 0.00001 0.00000 -0.00015 0.00008 -0.00009 169 4XZ -0.00002 -0.00004 -0.00016 -0.00020 0.00026 170 4YZ 0.00001 -0.00003 -0.00023 0.00000 -0.00009 171 21 C 1S 0.00002 0.00002 0.99307 0.00008 0.00000 172 2S 0.00018 0.00028 0.04861 -0.00070 0.00000 173 2PX -0.00009 -0.00014 -0.00070 0.00006 0.00000 174 2PY 0.00034 -0.00022 0.00000 0.00000 -0.00018 175 2PZ -0.00012 -0.00018 -0.00055 -0.00008 0.00000 176 3S -0.00161 -0.00246 -0.01442 0.00287 0.00000 177 3PX 0.00031 0.00047 0.00115 -0.00176 0.00000 178 3PY -0.00093 0.00061 0.00000 0.00000 -0.00002 179 3PZ 0.00043 0.00066 0.00023 -0.00023 0.00000 180 4XX 0.00007 0.00010 -0.00870 0.00004 0.00000 181 4YY 0.00022 0.00034 -0.00876 -0.00007 0.00000 182 4ZZ 0.00007 0.00011 -0.00873 -0.00012 0.00000 183 4XY -0.00012 0.00008 0.00000 0.00000 0.00001 184 4XZ 0.00005 0.00008 -0.00003 0.00019 0.00000 185 4YZ -0.00015 0.00010 0.00000 0.00000 -0.00002 186 22 H 1S 0.00010 0.00015 -0.00020 0.00000 0.00000 187 2S 0.00006 0.00009 0.00232 0.00038 0.00000 188 23 H 1S 0.00008 0.00013 -0.00003 -0.00020 0.00000 189 2S -0.00002 -0.00004 0.00288 -0.00057 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.19463 -10.19460 -10.18920 -10.18901 -10.18419 1 1 C 1S -0.00747 0.00858 -0.00112 -0.00095 0.70186 2 2S -0.00021 0.00020 -0.00036 -0.00049 0.03497 3 2PX 0.00004 -0.00003 0.00005 0.00000 0.00008 4 2PY -0.00007 0.00001 -0.00009 0.00004 -0.00011 5 2PZ 0.00024 0.00000 0.00011 0.00015 -0.00031 6 3S -0.01065 0.00371 0.00049 0.00295 -0.00752 7 3PX 0.00053 -0.00007 -0.00012 -0.00025 -0.00015 8 3PY -0.00118 -0.00051 0.00032 0.00152 0.00037 9 3PZ 0.00620 -0.00174 -0.00058 -0.00139 0.00132 10 4XX 0.00011 -0.00022 -0.00008 -0.00010 -0.00664 11 4YY 0.00010 -0.00012 -0.00007 -0.00013 -0.00652 12 4ZZ 0.00007 -0.00021 -0.00007 -0.00007 -0.00655 13 4XY 0.00002 -0.00003 -0.00004 -0.00005 -0.00001 14 4XZ -0.00002 0.00000 0.00007 0.00008 0.00004 15 4YZ 0.00011 -0.00018 0.00005 -0.00003 -0.00014 16 2 C 1S -0.66965 0.73355 -0.01200 -0.01230 -0.00836 17 2S -0.03628 0.03720 -0.00072 -0.00074 -0.00038 18 2PX 0.00011 -0.00002 0.00008 -0.00011 -0.00003 19 2PY -0.00082 0.00026 -0.00002 0.00002 0.00002 20 2PZ 0.00004 0.00002 0.00001 -0.00014 -0.00006 21 3S 0.02945 -0.01618 0.00252 0.00359 0.00123 22 3PX 0.00063 -0.00032 -0.00118 -0.00120 0.00032 23 3PY 0.00977 -0.00176 0.00000 0.00031 0.00000 24 3PZ -0.00006 0.00000 -0.00063 -0.00060 0.00120 25 4XX 0.00552 -0.00657 -0.00010 -0.00008 -0.00001 26 4YY 0.00527 -0.00627 0.00005 -0.00003 0.00010 27 4ZZ 0.00541 -0.00650 -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 0.73403 0.66913 -0.01250 0.01179 -0.00836 32 2S 0.03953 0.03372 -0.00075 0.00071 -0.00038 33 2PX -0.00011 -0.00001 0.00007 0.00011 -0.00003 34 2PY -0.00084 -0.00019 0.00002 0.00002 -0.00002 35 2PZ -0.00004 0.00002 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110 2PY 0.70486 111 2PZ 0.70614 112 3S 0.49689 113 3PX 0.13695 114 3PY 0.23540 115 3PZ 0.25952 116 4XX 0.00475 117 4YY -0.00008 118 4ZZ 0.00622 119 4XY 0.01014 120 4XZ 0.01425 121 4YZ 0.00822 122 16 H 1S 0.53439 123 2S 0.32834 124 17 C 1S 1.99266 125 2S 0.69856 126 2PX 0.59775 127 2PY 0.70484 128 2PZ 0.70611 129 3S 0.49687 130 3PX 0.13695 131 3PY 0.23537 132 3PZ 0.25950 133 4XX 0.00476 134 4YY -0.00008 135 4ZZ 0.00621 136 4XY 0.01014 137 4XZ 0.01425 138 4YZ 0.00822 139 18 H 1S 0.53439 140 2S 0.32834 141 19 O 1S 1.99239 142 2S 0.89555 143 2PX 0.87874 144 2PY 0.95694 145 2PZ 1.06410 146 3S 1.03000 147 3PX 0.48978 148 3PY 0.57315 149 3PZ 0.63220 150 4XX 0.00533 151 4YY -0.00318 152 4ZZ -0.01072 153 4XY 0.00715 154 4XZ 0.00326 155 4YZ 0.00529 156 20 O 1S 1.99239 157 2S 0.89556 158 2PX 0.87869 159 2PY 0.95691 160 2PZ 1.06410 161 3S 1.03007 162 3PX 0.48977 163 3PY 0.57321 164 3PZ 0.63225 165 4XX 0.00533 166 4YY -0.00318 167 4ZZ -0.01073 168 4XY 0.00715 169 4XZ 0.00326 170 4YZ 0.00529 171 21 C 1S 1.99201 172 2S 0.71262 173 2PX 0.71779 174 2PY 0.52612 175 2PZ 0.72060 176 3S 0.46066 177 3PX 0.23976 178 3PY 0.11451 179 3PZ 0.23543 180 4XX 0.01269 181 4YY 0.00214 182 4ZZ 0.01379 183 4XY 0.01653 184 4XZ 0.00732 185 4YZ 0.01947 186 22 H 1S 0.53925 187 2S 0.31524 188 23 H 1S 0.53953 189 2S 0.32549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947681 0.358569 -0.042533 0.660033 0.369094 -0.046770 2 C 0.358569 5.078312 0.006093 -0.042509 -0.044137 0.005173 3 C -0.042533 0.006093 5.078193 0.358602 0.005172 -0.044146 4 C 0.660033 -0.042509 0.358602 4.947680 -0.046756 0.369112 5 H 0.369094 -0.044137 0.005172 -0.046756 0.589096 -0.006057 6 H -0.046770 0.005173 -0.044146 0.369112 -0.006057 0.589138 7 C -0.031726 0.324233 -0.043260 -0.031532 0.003134 -0.000075 8 H 0.005330 -0.035458 0.001159 0.000991 -0.000189 0.000019 9 H -0.004841 -0.025616 0.001583 0.002188 0.000594 -0.000019 10 C -0.031423 -0.043353 0.324414 -0.031818 -0.000072 0.003125 11 H 0.000987 0.001167 -0.035469 0.005336 0.000019 -0.000189 12 H 0.002183 0.001586 -0.025624 -0.004819 -0.000019 0.000597 13 H 0.005952 0.000118 0.369028 -0.036220 -0.000128 -0.005899 14 H -0.036209 0.369030 0.000119 0.005947 -0.005895 -0.000128 15 C -0.027399 -0.047048 0.340562 -0.026543 0.000099 0.002322 16 H 0.000680 0.002809 -0.057016 0.005470 0.000017 -0.000168 17 C -0.026596 0.340671 -0.047106 -0.027312 0.002312 0.000100 18 H 0.005474 -0.057036 0.002814 0.000677 -0.000168 0.000017 19 O -0.001083 0.000029 -0.050837 0.005854 -0.000030 0.000197 20 O 0.005844 -0.050811 0.000023 -0.001085 0.000198 -0.000030 21 C -0.000453 -0.000440 -0.000438 -0.000452 -0.000157 -0.000157 22 H 0.000436 -0.000393 -0.000392 0.000436 -0.000003 -0.000003 23 H 0.001986 0.002876 0.002881 0.001994 0.000419 0.000419 7 8 9 10 11 12 1 C -0.031726 0.005330 -0.004841 -0.031423 0.000987 0.002183 2 C 0.324233 -0.035458 -0.025616 -0.043353 0.001167 0.001586 3 C -0.043260 0.001159 0.001583 0.324414 -0.035469 -0.025624 4 C -0.031532 0.000991 0.002188 -0.031818 0.005336 -0.004819 5 H 0.003134 -0.000189 0.000594 -0.000072 0.000019 -0.000019 6 H -0.000075 0.000019 -0.000019 0.003125 -0.000189 0.000597 7 C 5.119632 0.360632 0.365774 0.350652 -0.033273 -0.031500 8 H 0.360632 0.608079 -0.037339 -0.033255 -0.008950 0.004490 9 H 0.365774 -0.037339 0.590341 -0.031498 0.004490 -0.010914 10 C 0.350652 -0.033255 -0.031498 5.119486 0.360647 0.365773 11 H -0.033273 -0.008950 0.004490 0.360647 0.608080 -0.037341 12 H -0.031500 0.004490 -0.010914 0.365773 -0.037341 0.590338 13 H 0.005143 -0.000145 -0.000131 -0.035488 -0.001912 -0.002449 14 H -0.035498 -0.001911 -0.002448 0.005145 -0.000145 -0.000131 15 C -0.015259 0.001409 0.000212 -0.036232 -0.004649 0.003857 16 H 0.000281 -0.000351 0.000020 0.000326 0.005100 -0.000217 17 C -0.036221 -0.004652 0.003856 -0.015258 0.001407 0.000212 18 H 0.000332 0.005100 -0.000217 0.000280 -0.000351 0.000020 19 O 0.000216 0.000001 0.000001 0.002986 0.000057 -0.000063 20 O 0.002985 0.000057 -0.000063 0.000216 0.000001 0.000001 21 C -0.000067 -0.000004 0.000002 -0.000067 -0.000004 0.000002 22 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 23 H -0.000109 -0.000003 0.000002 -0.000109 -0.000003 0.000002 13 14 15 16 17 18 1 C 0.005952 -0.036209 -0.027399 0.000680 -0.026596 0.005474 2 C 0.000118 0.369030 -0.047048 0.002809 0.340671 -0.057036 3 C 0.369028 0.000119 0.340562 -0.057016 -0.047106 0.002814 4 C -0.036220 0.005947 -0.026543 0.005470 -0.027312 0.000677 5 H -0.000128 -0.005895 0.000099 0.000017 0.002312 -0.000168 6 H -0.005899 -0.000128 0.002322 -0.000168 0.000100 0.000017 7 C 0.005143 -0.035498 -0.015259 0.000281 -0.036221 0.000332 8 H -0.000145 -0.001911 0.001409 -0.000351 -0.004652 0.005100 9 H -0.000131 -0.002448 0.000212 0.000020 0.003856 -0.000217 10 C -0.035488 0.005145 -0.036232 0.000326 -0.015258 0.000280 11 H -0.001912 -0.000145 -0.004649 0.005100 0.001407 -0.000351 12 H -0.002449 -0.000131 0.003857 -0.000217 0.000212 0.000020 13 H 0.605017 0.000002 -0.035641 -0.003871 0.005010 -0.000145 14 H 0.000002 0.605004 0.005008 -0.000145 -0.035630 -0.003872 15 C -0.035641 0.005008 4.900833 0.365934 0.324442 -0.032269 16 H -0.003871 -0.000145 0.365934 0.615769 -0.032257 -0.004908 17 C 0.005010 -0.035630 0.324442 -0.032257 4.900638 0.365947 18 H -0.000145 -0.003872 -0.032269 -0.004908 0.365947 0.615789 19 O 0.000562 -0.000059 0.239139 -0.042969 -0.036111 0.002221 20 O -0.000059 0.000561 -0.036112 0.002222 0.239120 -0.042976 21 C -0.000357 -0.000357 -0.054755 0.006335 -0.054740 0.006335 22 H -0.000002 -0.000002 0.003501 0.000139 0.003499 0.000139 23 H 0.000106 0.000105 0.000774 -0.000474 0.000777 -0.000474 19 20 21 22 23 1 C -0.001083 0.005844 -0.000453 0.000436 0.001986 2 C 0.000029 -0.050811 -0.000440 -0.000393 0.002876 3 C -0.050837 0.000023 -0.000438 -0.000392 0.002881 4 C 0.005854 -0.001085 -0.000452 0.000436 0.001994 5 H -0.000030 0.000198 -0.000157 -0.000003 0.000419 6 H 0.000197 -0.000030 -0.000157 -0.000003 0.000419 7 C 0.000216 0.002985 -0.000067 0.000013 -0.000109 8 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 9 H 0.000001 -0.000063 0.000002 0.000000 0.000002 10 C 0.002986 0.000216 -0.000067 0.000013 -0.000109 11 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 12 H -0.000063 0.000001 0.000002 0.000000 0.000002 13 H 0.000562 -0.000059 -0.000357 -0.000002 0.000106 14 H -0.000059 0.000561 -0.000357 -0.000002 0.000105 15 C 0.239139 -0.036112 -0.054755 0.003501 0.000774 16 H -0.042969 0.002222 0.006335 0.000139 -0.000474 17 C -0.036111 0.239120 -0.054740 0.003499 0.000777 18 H 0.002221 -0.042976 0.006335 0.000139 -0.000474 19 O 8.276335 -0.048537 0.254603 -0.033381 -0.049130 20 O -0.048537 8.276396 0.254574 -0.033366 -0.049094 21 C 0.254603 0.254574 4.665014 0.363679 0.353342 22 H -0.033381 -0.033366 0.363679 0.608209 -0.058036 23 H -0.049130 -0.049094 0.353342 -0.058036 0.656777 Mulliken charges: 1 1 C -0.115215 2 C -0.143865 3 C -0.143819 4 C -0.115274 5 H 0.133459 6 H 0.133424 7 C -0.274506 8 H 0.134991 9 H 0.144022 10 C -0.274491 11 H 0.134995 12 H 0.144016 13 H 0.131510 14 H 0.131511 15 C 0.127816 16 H 0.137276 17 C 0.127892 18 H 0.137270 19 O -0.519999 20 O -0.520066 21 C 0.208563 22 H 0.145515 23 H 0.134976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018244 2 C -0.012355 3 C -0.012309 4 C 0.018150 7 C 0.004507 10 C 0.004520 15 C 0.265092 17 C 0.265162 19 O -0.519999 20 O -0.520066 21 C 0.489054 Electronic spatial extent (au): = 1341.5269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7066 Y= 0.0007 Z= 0.1975 Tot= 1.7180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1523 YY= -66.7136 ZZ= -61.9972 XY= 0.0002 XZ= 2.0737 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1979 YY= -1.7592 ZZ= 2.9572 XY= 0.0002 XZ= 2.0737 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7921 YYY= 0.0023 ZZZ= -1.9875 XYY= -6.9875 XXY= 0.0003 XXZ= 3.6023 XZZ= 5.4103 YZZ= 0.0003 YYZ= 1.8691 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7692 YYYY= -449.8831 ZZZZ= -349.8633 XXXY= -0.0079 XXXZ= 5.3499 YYYX= 0.0051 YYYZ= 0.0013 ZZZX= -2.1342 ZZZY= 0.0015 XXYY= -251.4131 XXZZ= -221.3260 YYZZ= -127.8350 XXYZ= 0.0037 YYXZ= -1.2516 ZZXY= -0.0063 N-N= 6.734036541684D+02 E-N=-2.512025714107D+03 KE= 4.958018205663D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143386 29.026944 2 O -19.143376 29.026883 3 O -10.270604 15.889598 4 O -10.239837 15.887618 5 O -10.239658 15.895895 6 O -10.194631 15.894928 7 O -10.194603 15.886135 8 O -10.189196 15.882906 9 O -10.189005 15.889555 10 O -10.184187 15.875342 11 O -10.183352 15.888556 12 O -1.062229 2.255732 13 O -0.974997 2.721612 14 O -0.862049 1.367269 15 O -0.749319 1.503070 16 O -0.749001 1.587943 17 O -0.740849 1.500490 18 O -0.635661 1.702928 19 O -0.608694 1.633282 20 O -0.593037 1.371624 21 O -0.591986 1.504921 22 O -0.525704 0.966531 23 O -0.496544 1.162455 24 O -0.496067 1.535501 25 O -0.476893 1.404533 26 O -0.461093 1.153855 27 O -0.430334 1.516212 28 O -0.424518 1.176360 29 O -0.412463 1.269215 30 O -0.399824 1.305258 31 O -0.388171 1.491649 32 O -0.380010 1.268741 33 O -0.375239 1.496002 34 O -0.349125 1.575672 35 O -0.341700 1.545921 36 O -0.317029 2.237275 37 O -0.306482 1.454186 38 O -0.304412 1.567274 39 O -0.263330 1.625870 40 O -0.254036 2.189670 41 O -0.232306 1.765497 42 V 0.014642 1.386281 43 V 0.076410 0.914755 44 V 0.090367 1.350250 45 V 0.118448 0.915361 46 V 0.120889 1.818329 47 V 0.138048 1.112262 48 V 0.138626 1.072713 49 V 0.140878 1.174173 50 V 0.159233 1.440157 51 V 0.160333 1.268328 52 V 0.164335 1.640501 53 V 0.181099 1.309678 54 V 0.183479 1.195513 55 V 0.193302 1.293753 56 V 0.202990 1.865635 57 V 0.209760 1.605519 58 V 0.220306 1.615474 59 V 0.225121 1.275337 60 V 0.232655 2.130613 61 V 0.239156 1.404719 62 V 0.253615 1.723387 63 V 0.287067 2.018848 64 V 0.305805 2.089985 65 V 0.343193 1.933022 66 V 0.407991 2.413396 67 V 0.412365 1.915214 68 V 0.482752 1.607624 69 V 0.506957 2.122213 70 V 0.526584 1.947105 71 V 0.533439 1.863244 72 V 0.535169 2.535576 73 V 0.560552 2.157423 74 V 0.565118 2.150547 75 V 0.580662 1.931122 76 V 0.598593 2.466329 77 V 0.604591 2.212071 78 V 0.615481 2.524737 79 V 0.636366 2.137839 80 V 0.642300 2.751923 81 V 0.655590 2.567252 82 V 0.685635 2.595654 83 V 0.686660 2.198658 84 V 0.706717 2.309898 85 V 0.730969 2.093179 86 V 0.748731 2.239216 87 V 0.792511 2.422581 88 V 0.804143 2.459255 89 V 0.819114 2.390595 90 V 0.821394 2.792909 91 V 0.840771 2.596998 92 V 0.842278 2.616755 93 V 0.850287 2.702120 94 V 0.852758 2.619118 95 V 0.859683 2.396268 96 V 0.867682 2.727218 97 V 0.885340 2.435689 98 V 0.891042 2.855417 99 V 0.900749 2.620397 100 V 0.915151 2.574223 101 V 0.933413 2.637392 102 V 0.947353 2.710185 103 V 0.952825 2.742638 104 V 0.972268 2.645945 105 V 0.983454 2.472977 106 V 1.016648 2.588985 107 V 1.062579 2.431177 108 V 1.108924 2.954036 109 V 1.115770 2.582221 110 V 1.144357 2.617801 111 V 1.173018 2.459952 112 V 1.190644 2.700000 113 V 1.213627 2.298984 114 V 1.262709 2.376084 115 V 1.282965 2.652744 116 V 1.303583 2.449359 117 V 1.394153 2.892437 118 V 1.394158 2.949444 119 V 1.478057 2.625338 120 V 1.489900 2.640271 121 V 1.509286 2.693619 122 V 1.585392 2.838656 123 V 1.621967 2.816845 124 V 1.643390 2.805864 125 V 1.684718 2.915455 126 V 1.704376 2.920678 127 V 1.708137 3.023028 128 V 1.710743 3.001297 129 V 1.748993 3.081496 130 V 1.752932 3.012737 131 V 1.760291 3.012096 132 V 1.804161 3.119850 133 V 1.827205 3.128963 134 V 1.830329 3.007379 135 V 1.863288 3.133712 136 V 1.867477 3.528741 137 V 1.921819 3.403016 138 V 1.954408 3.383234 139 V 1.962492 3.271035 140 V 1.965766 3.689332 141 V 1.984564 3.644265 142 V 2.026445 3.627296 143 V 2.033217 3.577441 144 V 2.059586 3.696820 145 V 2.061205 3.435872 146 V 2.101049 3.471453 147 V 2.103490 3.448443 148 V 2.135332 3.676507 149 V 2.209466 3.849703 150 V 2.219987 3.608547 151 V 2.227552 3.693788 152 V 2.240397 3.930362 153 V 2.270669 3.666012 154 V 2.290124 3.603357 155 V 2.300578 3.686071 156 V 2.360568 3.795293 157 V 2.393680 3.832604 158 V 2.404723 3.766845 159 V 2.435878 3.868892 160 V 2.438788 3.878618 161 V 2.467944 3.905384 162 V 2.477839 3.933231 163 V 2.542252 4.019734 164 V 2.594138 4.087662 165 V 2.614367 4.249898 166 V 2.657462 4.208824 167 V 2.663009 4.129155 168 V 2.693717 4.168643 169 V 2.695757 4.199910 170 V 2.700886 4.188498 171 V 2.748090 4.371956 172 V 2.775786 4.305696 173 V 2.842170 4.448570 174 V 2.868802 4.656179 175 V 2.892118 4.605614 176 V 2.927100 4.640316 177 V 2.974102 4.520211 178 V 3.134775 5.056563 179 V 4.000606 10.711131 180 V 4.173472 10.585590 181 V 4.180479 10.210260 182 V 4.268647 10.215612 183 V 4.300149 10.339630 184 V 4.429607 10.541128 185 V 4.431980 10.746252 186 V 4.564346 10.571570 187 V 4.566304 10.657375 188 V 4.719026 11.136358 189 V 4.982340 11.914997 Total kinetic energy from orbitals= 4.958018205663D+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 0.000657887 0.003047687 -0.006806283 2 6 -0.001136102 -0.001551106 -0.004318060 3 6 -0.001112857 0.001553391 -0.004326807 4 6 0.000251580 -0.003051642 -0.006771972 5 1 0.000462575 0.000156020 0.007340761 6 1 0.000576664 -0.000156676 0.007331256 7 6 -0.008744019 -0.008357157 -0.000705974 8 1 0.001660332 0.000845338 0.002911913 9 1 0.005078898 0.001279576 -0.003098485 10 6 -0.008725327 0.008371958 -0.000714563 11 1 0.001661128 -0.000839398 0.002917483 12 1 0.005083795 -0.001280198 -0.003086863 13 1 0.000231451 -0.008762468 -0.001316978 14 1 0.000234206 0.008761817 -0.001313658 15 6 0.013428665 0.006309054 0.003693481 16 1 -0.006643545 -0.005513916 0.005113303 17 6 0.013450456 -0.006304501 0.003705829 18 1 -0.006647756 0.005516179 0.005111470 19 8 0.002063766 -0.012025801 0.005358304 20 8 0.002116306 0.012085882 0.005439029 21 6 -0.020131229 -0.000045066 -0.023211759 22 1 -0.001537046 -0.000012547 0.008214049 23 1 0.007720172 -0.000026425 -0.001465477 ------------------------------------------------------------------- Cartesian Forces: Max 0.023211759 RMS 0.006500623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014079090 RMS 0.002963423 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 0.01917 0.02697 0.03167 0.03627 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 0.07844 0.07857 0.08366 Eigenvalues --- 0.08525 0.08781 0.09459 0.10153 0.10227 Eigenvalues --- 0.11380 0.11858 0.12317 0.16000 0.16000 Eigenvalues --- 0.16725 0.18436 0.20527 0.23536 0.24176 Eigenvalues --- 0.25534 0.25753 0.27098 0.27430 0.28072 Eigenvalues --- 0.30084 0.32903 0.32903 0.33018 0.33018 Eigenvalues --- 0.33193 0.33194 0.33378 0.33379 0.33795 Eigenvalues --- 0.33880 0.35838 0.36037 0.36214 0.36214 Eigenvalues --- 0.39000 0.39094 0.50949 RFO step: Lambda=-7.61069043D-03 EMin= 3.63887795D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03200962 RMS(Int)= 0.00079804 Iteration 2 RMS(Cart)= 0.00076938 RMS(Int)= 0.00031470 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86180 -0.00009 0.00000 -0.00166 -0.00180 2.86000 R2 2.53490 -0.00478 0.00000 -0.01013 -0.01046 2.52444 R3 2.03749 0.00583 0.00000 0.01577 0.01577 2.05325 R4 2.93738 0.00093 0.00000 0.00481 0.00481 2.94219 R5 2.09221 -0.00880 0.00000 -0.02615 -0.02615 2.06606 R6 2.93532 -0.00284 0.00000 -0.01031 -0.01020 2.92512 R7 2.86179 -0.00008 0.00000 -0.00165 -0.00178 2.86000 R8 2.93751 0.00090 0.00000 0.00460 0.00459 2.94210 R9 2.09221 -0.00880 0.00000 -0.02615 -0.02615 2.06606 R10 2.93519 -0.00282 0.00000 -0.01011 -0.00999 2.92520 R11 2.03749 0.00583 0.00000 0.01577 0.01577 2.05325 R12 2.08391 -0.00318 0.00000 -0.00931 -0.00931 2.07460 R13 2.08713 -0.00602 0.00000 -0.01773 -0.01773 2.06940 R14 2.92249 0.00291 0.00000 0.01426 0.01424 2.93673 R15 2.08393 -0.00318 0.00000 -0.00932 -0.00932 2.07461 R16 2.08712 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R17 2.09020 -0.00679 0.00000 -0.02010 -0.02010 2.07010 R18 2.94564 -0.00411 0.00000 -0.01642 -0.01624 2.92940 R19 2.72888 -0.00608 0.00000 -0.01546 -0.01550 2.71337 R20 2.09020 -0.00679 0.00000 -0.02009 -0.02009 2.07011 R21 2.72885 -0.00606 0.00000 -0.01544 -0.01549 2.71336 R22 2.72093 -0.01396 0.00000 -0.03398 -0.03384 2.68709 R23 2.72137 -0.01408 0.00000 -0.03430 -0.03416 2.68722 R24 2.07534 -0.00355 0.00000 -0.01025 -0.01025 2.06509 R25 2.07677 -0.00297 0.00000 -0.00860 -0.00860 2.06817 A1 2.00107 -0.00009 0.00000 -0.00593 -0.00590 1.99517 A2 2.07703 0.00461 0.00000 0.03022 0.03020 2.10723 A3 2.20508 -0.00452 0.00000 -0.02428 -0.02430 2.18078 A4 1.87221 0.00145 0.00000 0.01392 0.01392 1.88613 A5 1.95858 0.00058 0.00000 0.00290 0.00281 1.96139 A6 1.90135 -0.00119 0.00000 0.00086 0.00093 1.90228 A7 1.94954 -0.00169 0.00000 -0.01073 -0.01071 1.93883 A8 1.85052 0.00146 0.00000 0.00678 0.00667 1.85719 A9 1.92741 -0.00053 0.00000 -0.01266 -0.01273 1.91468 A10 1.87257 0.00144 0.00000 0.01358 0.01358 1.88615 A11 1.95855 0.00058 0.00000 0.00292 0.00283 1.96138 A12 1.90099 -0.00118 0.00000 0.00120 0.00127 1.90226 A13 1.94952 -0.00169 0.00000 -0.01076 -0.01073 1.93878 A14 1.85053 0.00146 0.00000 0.00677 0.00666 1.85719 A15 1.92745 -0.00052 0.00000 -0.01264 -0.01272 1.91473 A16 2.00106 -0.00009 0.00000 -0.00592 -0.00588 1.99518 A17 2.20509 -0.00452 0.00000 -0.02429 -0.02431 2.18078 A18 2.07703 0.00461 0.00000 0.03021 0.03019 2.10722 A19 1.92605 -0.00036 0.00000 -0.01056 -0.01060 1.91545 A20 1.90646 0.00022 0.00000 0.00173 0.00179 1.90825 A21 1.91807 -0.00160 0.00000 -0.01075 -0.01076 1.90731 A22 1.85323 -0.00006 0.00000 0.00514 0.00510 1.85833 A23 1.93443 0.00067 0.00000 0.00206 0.00194 1.93637 A24 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A25 1.91821 -0.00160 0.00000 -0.01089 -0.01091 1.90730 A26 1.92593 -0.00036 0.00000 -0.01048 -0.01053 1.91541 A27 1.90656 0.00021 0.00000 0.00162 0.00167 1.90823 A28 1.93432 0.00068 0.00000 0.00221 0.00209 1.93641 A29 1.92459 0.00121 0.00000 0.01303 0.01297 1.93757 A30 1.85319 -0.00006 0.00000 0.00519 0.00515 1.85834 A31 1.95570 -0.00292 0.00000 -0.03975 -0.04119 1.91451 A32 1.91415 0.00013 0.00000 -0.00337 -0.00347 1.91067 A33 1.94896 0.00294 0.00000 0.03678 0.03668 1.98563 A34 1.99406 -0.00023 0.00000 -0.02966 -0.03097 1.96309 A35 1.81349 0.00194 0.00000 0.04127 0.04205 1.85554 A36 1.83190 -0.00148 0.00000 0.00234 0.00210 1.83400 A37 1.91429 0.00013 0.00000 -0.00352 -0.00363 1.91066 A38 1.95558 -0.00292 0.00000 -0.03969 -0.04113 1.91445 A39 1.94911 0.00292 0.00000 0.03660 0.03650 1.98561 A40 1.99403 -0.00023 0.00000 -0.02961 -0.03093 1.96310 A41 1.83181 -0.00145 0.00000 0.00251 0.00227 1.83408 A42 1.81343 0.00194 0.00000 0.04133 0.04212 1.85555 A43 1.90015 -0.00073 0.00000 -0.01062 -0.01038 1.88977 A44 1.90010 -0.00072 0.00000 -0.01064 -0.01041 1.88968 A45 1.85488 0.00458 0.00000 0.02636 0.02603 1.88092 A46 1.87272 0.00103 0.00000 0.01711 0.01645 1.88916 A47 1.91516 0.00089 0.00000 0.00933 0.00905 1.92421 A48 1.87275 0.00101 0.00000 0.01691 0.01624 1.88899 A49 1.91534 0.00085 0.00000 0.00897 0.00869 1.92403 A50 2.02503 -0.00735 0.00000 -0.07055 -0.07053 1.95450 D1 -1.00723 -0.00102 0.00000 -0.00662 -0.00666 -1.01390 D2 3.12846 -0.00027 0.00000 -0.00460 -0.00467 3.12379 D3 0.98860 0.00084 0.00000 0.00893 0.00897 0.99756 D4 2.13683 -0.00099 0.00000 -0.01033 -0.01040 2.12643 D5 -0.01066 -0.00024 0.00000 -0.00832 -0.00841 -0.01907 D6 -2.15052 0.00088 0.00000 0.00522 0.00523 -2.14530 D7 0.00128 -0.00003 0.00000 -0.00132 -0.00131 -0.00003 D8 3.14108 0.00008 0.00000 -0.00212 -0.00205 3.13903 D9 3.14018 -0.00005 0.00000 0.00281 0.00271 -3.14029 D10 -0.00319 0.00007 0.00000 0.00201 0.00196 -0.00123 D11 3.09410 -0.00030 0.00000 -0.00659 -0.00641 3.08769 D12 -1.15795 -0.00045 0.00000 -0.00539 -0.00527 -1.16321 D13 0.95557 0.00018 0.00000 0.00507 0.00512 0.96069 D14 -1.03603 0.00034 0.00000 -0.00029 -0.00029 -1.03632 D15 0.99511 0.00019 0.00000 0.00090 0.00085 0.99596 D16 3.10863 0.00082 0.00000 0.01137 0.01124 3.11987 D17 1.06443 -0.00033 0.00000 -0.01749 -0.01759 1.04684 D18 3.09557 -0.00048 0.00000 -0.01630 -0.01645 3.07912 D19 -1.07410 0.00014 0.00000 -0.00584 -0.00606 -1.08016 D20 -0.93848 -0.00086 0.00000 -0.00924 -0.00919 -0.94767 D21 3.11096 0.00160 0.00000 0.06337 0.06272 -3.10950 D22 1.08468 -0.00084 0.00000 0.01330 0.01344 1.09811 D23 1.07142 0.00100 0.00000 0.01082 0.01096 1.08238 D24 -1.16233 0.00346 0.00000 0.08342 0.08287 -1.07945 D25 3.09457 0.00102 0.00000 0.03336 0.03359 3.12816 D26 -3.09698 -0.00043 0.00000 -0.00510 -0.00499 -3.10197 D27 0.95246 0.00202 0.00000 0.06750 0.06693 1.01938 D28 -1.07383 -0.00042 0.00000 0.01744 0.01764 -1.05619 D29 1.00531 0.00107 0.00000 0.00859 0.00865 1.01396 D30 -2.13463 0.00098 0.00000 0.00939 0.00942 -2.12522 D31 -3.13018 0.00032 0.00000 0.00633 0.00641 -3.12377 D32 0.01305 0.00022 0.00000 0.00713 0.00718 0.02024 D33 -0.99054 -0.00079 0.00000 -0.00693 -0.00695 -0.99749 D34 2.15270 -0.00089 0.00000 -0.00613 -0.00618 2.14652 D35 -0.95544 -0.00018 0.00000 -0.00517 -0.00522 -0.96066 D36 -3.09384 0.00029 0.00000 0.00634 0.00617 -3.08768 D37 1.15827 0.00044 0.00000 0.00512 0.00499 1.16326 D38 -3.10869 -0.00081 0.00000 -0.01125 -0.01112 -3.11981 D39 1.03609 -0.00035 0.00000 0.00027 0.00026 1.03635 D40 -0.99498 -0.00019 0.00000 -0.00096 -0.00091 -0.99590 D41 1.07400 -0.00014 0.00000 0.00596 0.00618 1.08017 D42 -1.06441 0.00033 0.00000 0.01747 0.01756 -1.04684 D43 -3.09548 0.00048 0.00000 0.01624 0.01639 -3.07910 D44 -3.11075 -0.00161 0.00000 -0.06354 -0.06288 3.10955 D45 0.93866 0.00085 0.00000 0.00905 0.00901 0.94767 D46 -1.08443 0.00085 0.00000 -0.01348 -0.01361 -1.09804 D47 1.16228 -0.00346 0.00000 -0.08334 -0.08280 1.07949 D48 -1.07148 -0.00101 0.00000 -0.01076 -0.01091 -1.08239 D49 -3.09457 -0.00101 0.00000 -0.03328 -0.03352 -3.12810 D50 -0.95250 -0.00202 0.00000 -0.06740 -0.06682 -1.01932 D51 3.09692 0.00043 0.00000 0.00519 0.00507 3.10199 D52 1.07383 0.00043 0.00000 -0.01734 -0.01755 1.05628 D53 0.00015 0.00000 0.00000 -0.00018 -0.00018 -0.00003 D54 2.13359 -0.00110 0.00000 -0.01932 -0.01931 2.11428 D55 -2.10269 0.00000 0.00000 -0.00351 -0.00345 -2.10614 D56 -2.13341 0.00109 0.00000 0.01905 0.01904 -2.11438 D57 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D58 2.04693 0.00109 0.00000 0.01572 0.01577 2.06270 D59 2.10277 0.00001 0.00000 0.00338 0.00332 2.10609 D60 -2.04698 -0.00109 0.00000 -0.01575 -0.01580 -2.06278 D61 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00002 D62 0.00013 0.00000 0.00000 -0.00015 -0.00015 -0.00002 D63 2.21236 -0.00402 0.00000 -0.07973 -0.07938 2.13298 D64 -2.09606 -0.00269 0.00000 -0.04298 -0.04285 -2.13891 D65 -2.21215 0.00401 0.00000 0.07941 0.07907 -2.13309 D66 0.00007 0.00000 0.00000 -0.00016 -0.00016 -0.00010 D67 1.97484 0.00133 0.00000 0.03658 0.03637 2.01120 D68 2.09613 0.00269 0.00000 0.04287 0.04274 2.13887 D69 -1.97483 -0.00132 0.00000 -0.03671 -0.03649 -2.01133 D70 -0.00006 0.00001 0.00000 0.00004 0.00004 -0.00003 D71 1.81312 0.00153 0.00000 0.03121 0.03131 1.84444 D72 -2.35877 0.00076 0.00000 0.02822 0.02898 -2.32979 D73 -0.25959 0.00073 0.00000 0.01460 0.01433 -0.24526 D74 -1.81325 -0.00154 0.00000 -0.03107 -0.03118 -1.84443 D75 0.25965 -0.00073 0.00000 -0.01463 -0.01436 0.24529 D76 2.35873 -0.00076 0.00000 -0.02810 -0.02886 2.32987 D77 0.42620 0.00031 0.00000 -0.01728 -0.01711 0.40909 D78 2.42540 0.00412 0.00000 0.02256 0.02296 2.44836 D79 -1.64358 -0.00377 0.00000 -0.04780 -0.04797 -1.69155 D80 -0.42625 -0.00031 0.00000 0.01732 0.01716 -0.40910 D81 -2.42542 -0.00413 0.00000 -0.02265 -0.02305 -2.44848 D82 1.64342 0.00380 0.00000 0.04809 0.04825 1.69167 Item Value Threshold Converged? Maximum Force 0.014079 0.000450 NO RMS Force 0.002963 0.000300 NO Maximum Displacement 0.178154 0.001800 NO RMS Displacement 0.032049 0.001200 NO Predicted change in Energy=-4.145577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000307 0.853906 0.015705 2 6 0 0.892620 0.230734 -1.359279 3 6 0 0.892852 2.812948 -1.359311 4 6 0 1.000405 2.189781 0.015688 5 1 0 1.068586 0.231483 0.903673 6 1 0 1.067682 2.812215 0.903724 7 6 0 -0.419505 0.744961 -2.021060 8 1 0 -0.497851 0.352491 -3.043343 9 1 0 -1.281086 0.352393 -1.470814 10 6 0 -0.419333 2.299013 -2.021094 11 1 0 -0.497525 2.691499 -3.043386 12 1 0 -1.280828 2.691817 -1.470884 13 1 0 0.913770 3.905488 -1.323964 14 1 0 0.913355 -0.861809 -1.323918 15 6 0 2.057409 2.296775 -2.238809 16 1 0 1.971981 2.715575 -3.247432 17 6 0 2.057248 0.746604 -2.238791 18 1 0 1.971636 0.327792 -3.247398 19 8 0 3.356976 2.670221 -1.755750 20 8 0 3.356715 0.372788 -1.755772 21 6 0 3.965624 1.521470 -1.179679 22 1 0 5.023550 1.521253 -1.453532 23 1 0 3.823308 1.521369 -0.094543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513447 0.000000 3 C 2.395842 2.582214 0.000000 4 C 1.335875 2.395833 1.513449 0.000000 5 H 1.086535 2.269783 3.437432 2.151300 0.000000 6 H 2.151300 3.437423 2.269778 1.086535 2.580732 7 C 2.485186 1.556938 2.537078 2.872628 3.321466 8 H 3.442916 2.187305 3.289965 3.870152 4.248211 9 H 2.768756 2.179963 3.285235 3.284948 3.342718 10 C 2.872675 2.537124 1.556893 2.485170 3.878510 11 H 3.870179 3.289997 2.187237 3.442884 4.907509 12 H 3.285033 3.285310 2.179909 2.768747 4.148676 13 H 3.333820 3.674984 1.093312 2.178492 4.299378 14 H 2.178492 1.093312 3.674985 3.333815 2.486271 15 C 2.877876 2.529591 1.547949 2.492281 3.888237 16 H 3.880467 3.302208 2.176925 3.445051 4.921230 17 C 2.492266 1.547908 2.529641 2.877908 3.334348 18 H 3.445013 2.176852 3.302218 3.880466 4.249254 19 O 3.462794 3.490177 2.499889 2.987013 4.272786 20 O 2.987016 2.499830 3.490299 3.462908 3.511146 21 C 3.266143 3.337904 3.337980 3.266200 3.794371 22 H 4.334800 4.328845 4.328975 4.334886 4.781387 23 H 2.902930 3.442997 3.443166 2.903052 3.201365 6 7 8 9 10 6 H 0.000000 7 C 3.878096 0.000000 8 H 4.907186 1.097831 0.000000 9 H 4.147996 1.095081 1.756788 0.000000 10 C 3.321016 1.554052 2.200024 2.198808 0.000000 11 H 4.247837 2.200055 2.339008 2.925468 1.097834 12 H 3.341969 2.198822 2.925428 2.339425 1.095079 13 H 2.486269 3.500357 4.191984 4.178929 2.200889 14 H 4.299379 2.200962 2.534255 2.512257 3.500415 15 C 3.334779 2.930981 3.310117 3.939034 2.486294 16 H 4.249611 3.332644 3.424309 4.395844 2.719524 17 C 3.888623 2.486306 2.707612 3.448139 2.931010 18 H 4.921514 2.719464 2.478026 3.706353 3.332606 19 O 3.511956 4.247214 4.678618 5.192796 3.803776 20 O 4.273570 3.803778 4.063979 4.646592 4.247267 21 C 3.795347 4.532135 4.976179 5.383258 4.532151 22 H 4.782482 5.527347 5.863392 6.412095 5.527387 23 H 3.202546 4.723955 5.360421 5.414376 4.724017 11 12 13 14 15 11 H 0.000000 12 H 1.756793 0.000000 13 H 2.534153 2.512138 0.000000 14 H 4.192034 4.179031 4.767297 0.000000 15 C 2.707553 3.448129 2.175502 3.481744 0.000000 16 H 2.478039 3.706407 2.497085 4.197413 1.095451 17 C 3.310114 3.939071 3.481810 2.175426 1.550171 18 H 3.424249 4.395808 4.197450 2.496975 2.213934 19 O 4.063944 4.646594 2.771567 4.316596 1.435856 20 O 4.678625 5.192866 4.316759 2.771414 2.371338 21 C 4.976149 5.383286 3.875329 3.875199 2.316060 22 H 5.863393 6.412152 4.753069 4.752840 3.164819 23 H 5.360455 5.414468 3.957388 3.957111 2.884012 16 17 18 19 20 16 H 0.000000 17 C 2.213927 0.000000 18 H 2.387783 1.095454 0.000000 19 O 2.036021 2.371270 3.103410 0.000000 20 O 3.103415 1.435848 2.036029 2.297432 0.000000 21 C 3.110643 2.316038 3.110678 1.421948 1.422014 22 H 3.735847 3.164752 3.735837 2.046688 2.046621 23 H 3.846329 2.883926 3.846272 2.072904 2.072831 21 22 23 21 C 0.000000 22 H 1.092796 0.000000 23 H 1.094428 1.813127 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 -0.631176 -0.667926 1.479365 2 6 0 -0.730622 -1.291126 0.103773 3 6 0 -0.730815 1.291087 0.103720 4 6 0 -0.631297 0.667948 1.479337 5 1 0 -0.568049 -1.290331 2.367726 6 1 0 -0.569379 1.290401 2.367749 7 6 0 -2.038893 -0.777121 -0.565766 8 1 0 -2.111124 -1.169612 -1.588490 9 1 0 -2.903650 -1.169827 -0.020624 10 6 0 -2.038976 0.776931 -0.565812 11 1 0 -2.111182 1.169396 -1.588552 12 1 0 -2.903776 1.169598 -0.020713 13 1 0 -0.710287 2.383631 0.139180 14 1 0 -0.709917 -2.383666 0.139265 15 6 0 0.439011 0.775099 -0.768867 16 1 0 0.359484 1.193877 -1.777982 17 6 0 0.439105 -0.775072 -0.768837 18 1 0 0.359531 -1.193906 -1.777929 19 8 0 1.735636 1.148763 -0.278131 20 8 0 1.735753 -1.148670 -0.278134 21 6 0 2.341053 0.000117 0.301542 22 1 0 3.400581 0.000071 0.033953 23 1 0 2.192319 0.000001 1.385816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391484 1.1590666 1.0567316 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 674.1532644632 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000004 0.003111 -0.000088 Ang= 0.36 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=164757679. 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) = -500.585293556 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090117 -0.003890149 -0.001287628 2 6 -0.000127765 -0.000421918 0.000894542 3 6 -0.000118114 0.000420082 0.000895691 4 6 0.000013791 0.003892107 -0.001281008 5 1 0.000053325 0.001079523 0.000860701 6 1 0.000114322 -0.001079416 0.000856392 7 6 -0.000734928 -0.001053876 -0.000621587 8 1 0.000557731 0.000226743 0.000033600 9 1 0.000692853 0.000214184 0.000187579 10 6 -0.000741245 0.001050292 -0.000628612 11 1 0.000553031 -0.000231851 0.000032859 12 1 0.000689450 -0.000215941 0.000186447 13 1 -0.000075181 0.000379088 -0.000028219 14 1 -0.000082425 -0.000379072 -0.000027212 15 6 0.005348864 0.002311661 0.001614196 16 1 -0.001189946 -0.000405514 -0.000775079 17 6 0.005339450 -0.002323343 0.001595594 18 1 -0.001185139 0.000409670 -0.000776933 19 8 -0.003073609 -0.005442469 0.001076615 20 8 -0.003079666 0.005473011 0.001072261 21 6 -0.007263128 -0.000035646 -0.008441973 22 1 0.002181700 0.000011094 0.002026972 23 1 0.002036511 0.000011738 0.002534802 ------------------------------------------------------------------- Cartesian Forces: Max 0.008441973 RMS 0.002243421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005053224 RMS 0.000916136 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=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3645D-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 0.01314 0.01619 Eigenvalues --- 0.01863 0.01959 0.02900 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08344 Eigenvalues --- 0.08369 0.08824 0.09280 0.09751 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15458 0.16000 Eigenvalues --- 0.16860 0.18496 0.20628 0.23435 0.24218 Eigenvalues --- 0.25529 0.25745 0.27029 0.27419 0.28049 Eigenvalues --- 0.30100 0.31989 0.32903 0.32976 0.33018 Eigenvalues --- 0.33184 0.33194 0.33357 0.33378 0.33845 Eigenvalues --- 0.34374 0.34767 0.35898 0.36214 0.36247 Eigenvalues --- 0.38959 0.39035 0.51771 RFO step: Lambda=-5.08005728D-04 EMin= 3.65851424D-03 Quartic linear search produced a step of 0.16992. Iteration 1 RMS(Cart)= 0.00720462 RMS(Int)= 0.00008144 Iteration 2 RMS(Cart)= 0.00005011 RMS(Int)= 0.00006300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86000 -0.00048 -0.00031 -0.00169 -0.00203 2.85797 R2 2.52444 0.00257 -0.00178 0.00623 0.00439 2.52883 R3 2.05325 0.00009 0.00268 -0.00137 0.00131 2.05456 R4 2.94219 -0.00009 0.00082 -0.00110 -0.00028 2.94191 R5 2.06606 0.00038 -0.00444 0.00410 -0.00035 2.06571 R6 2.92512 -0.00014 -0.00173 0.00079 -0.00092 2.92420 R7 2.86000 -0.00048 -0.00030 -0.00170 -0.00203 2.85797 R8 2.94210 -0.00007 0.00078 -0.00097 -0.00019 2.94191 R9 2.06606 0.00038 -0.00444 0.00410 -0.00035 2.06571 R10 2.92520 -0.00016 -0.00170 0.00067 -0.00101 2.92419 R11 2.05325 0.00009 0.00268 -0.00137 0.00131 2.05456 R12 2.07460 -0.00015 -0.00158 0.00045 -0.00113 2.07347 R13 2.06940 -0.00053 -0.00301 0.00001 -0.00300 2.06640 R14 2.93673 0.00115 0.00242 0.00266 0.00508 2.94181 R15 2.07461 -0.00015 -0.00158 0.00045 -0.00113 2.07347 R16 2.06940 -0.00053 -0.00301 0.00001 -0.00300 2.06640 R17 2.07010 0.00065 -0.00341 0.00442 0.00101 2.07111 R18 2.92940 0.00011 -0.00276 0.00523 0.00248 2.93187 R19 2.71337 -0.00505 -0.00263 -0.01311 -0.01576 2.69762 R20 2.07011 0.00065 -0.00341 0.00442 0.00101 2.07112 R21 2.71336 -0.00505 -0.00263 -0.01311 -0.01576 2.69760 R22 2.68709 -0.00398 -0.00575 -0.00939 -0.01509 2.67200 R23 2.68722 -0.00399 -0.00580 -0.00938 -0.01514 2.67208 R24 2.06509 0.00160 -0.00174 0.00661 0.00487 2.06995 R25 2.06817 0.00225 -0.00146 0.00869 0.00722 2.07539 A1 1.99517 -0.00002 -0.00100 0.00280 0.00180 1.99697 A2 2.10723 0.00143 0.00513 0.00589 0.01102 2.11825 A3 2.18078 -0.00140 -0.00413 -0.00870 -0.01283 2.16796 A4 1.88613 0.00029 0.00237 0.00009 0.00245 1.88858 A5 1.96139 -0.00001 0.00048 0.00274 0.00319 1.96458 A6 1.90228 -0.00003 0.00016 -0.00147 -0.00129 1.90099 A7 1.93883 0.00019 -0.00182 0.00174 -0.00008 1.93874 A8 1.85719 -0.00085 0.00113 -0.00790 -0.00679 1.85040 A9 1.91468 0.00035 -0.00216 0.00410 0.00192 1.91660 A10 1.88615 0.00029 0.00231 0.00018 0.00248 1.88863 A11 1.96138 -0.00001 0.00048 0.00273 0.00320 1.96458 A12 1.90226 -0.00002 0.00022 -0.00155 -0.00132 1.90094 A13 1.93878 0.00020 -0.00182 0.00182 0.00000 1.93878 A14 1.85719 -0.00085 0.00113 -0.00789 -0.00678 1.85040 A15 1.91473 0.00034 -0.00216 0.00401 0.00183 1.91656 A16 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A17 2.18078 -0.00140 -0.00413 -0.00869 -0.01282 2.16796 A18 2.10722 0.00143 0.00513 0.00590 0.01103 2.11825 A19 1.91545 -0.00020 -0.00180 -0.00208 -0.00388 1.91157 A20 1.90825 -0.00025 0.00030 -0.00369 -0.00338 1.90487 A21 1.90731 0.00017 -0.00183 0.00312 0.00129 1.90860 A22 1.85833 0.00031 0.00087 0.00502 0.00587 1.86420 A23 1.93637 -0.00003 0.00033 -0.00145 -0.00114 1.93523 A24 1.93754 -0.00001 0.00221 -0.00103 0.00116 1.93871 A25 1.90730 0.00017 -0.00185 0.00315 0.00129 1.90859 A26 1.91541 -0.00019 -0.00179 -0.00203 -0.00382 1.91158 A27 1.90823 -0.00025 0.00028 -0.00364 -0.00335 1.90488 A28 1.93641 -0.00003 0.00036 -0.00153 -0.00119 1.93522 A29 1.93757 -0.00001 0.00220 -0.00105 0.00115 1.93871 A30 1.85834 0.00031 0.00088 0.00499 0.00585 1.86419 A31 1.91451 -0.00037 -0.00700 0.00020 -0.00708 1.90743 A32 1.91067 0.00037 -0.00059 0.00247 0.00186 1.91253 A33 1.98563 0.00005 0.00623 -0.00609 0.00014 1.98577 A34 1.96309 -0.00019 -0.00526 -0.00181 -0.00731 1.95578 A35 1.85554 0.00078 0.00715 0.00762 0.01491 1.87045 A36 1.83400 -0.00064 0.00036 -0.00257 -0.00228 1.83173 A37 1.91066 0.00037 -0.00062 0.00250 0.00186 1.91252 A38 1.91445 -0.00037 -0.00699 0.00026 -0.00700 1.90745 A39 1.98561 0.00005 0.00620 -0.00603 0.00017 1.98578 A40 1.96310 -0.00019 -0.00526 -0.00184 -0.00733 1.95577 A41 1.83408 -0.00065 0.00039 -0.00269 -0.00237 1.83172 A42 1.85555 0.00078 0.00716 0.00760 0.01491 1.87047 A43 1.88977 0.00051 -0.00176 0.00351 0.00180 1.89157 A44 1.88968 0.00052 -0.00177 0.00360 0.00188 1.89157 A45 1.88092 0.00034 0.00442 -0.00014 0.00420 1.88512 A46 1.88916 0.00061 0.00279 0.00615 0.00876 1.89792 A47 1.92421 0.00045 0.00154 0.00378 0.00523 1.92944 A48 1.88899 0.00063 0.00276 0.00637 0.00895 1.89794 A49 1.92403 0.00047 0.00148 0.00403 0.00541 1.92944 A50 1.95450 -0.00240 -0.01198 -0.01945 -0.03141 1.92309 D1 -1.01390 0.00041 -0.00113 0.00568 0.00455 -1.00935 D2 3.12379 -0.00003 -0.00079 0.00163 0.00082 3.12461 D3 0.99756 -0.00045 0.00152 -0.00436 -0.00283 0.99473 D4 2.12643 0.00042 -0.00177 0.00645 0.00467 2.13110 D5 -0.01907 -0.00001 -0.00143 0.00239 0.00094 -0.01813 D6 -2.14530 -0.00043 0.00089 -0.00359 -0.00271 -2.14801 D7 -0.00003 0.00000 -0.00022 0.00040 0.00018 0.00015 D8 3.13903 0.00003 -0.00035 0.00156 0.00121 3.14024 D9 -3.14029 -0.00001 0.00046 -0.00041 0.00003 -3.14026 D10 -0.00123 0.00002 0.00033 0.00075 0.00107 -0.00017 D11 3.08769 -0.00032 -0.00109 -0.00669 -0.00775 3.07995 D12 -1.16321 -0.00021 -0.00089 -0.00395 -0.00482 -1.16803 D13 0.96069 -0.00027 0.00087 -0.00558 -0.00470 0.95599 D14 -1.03632 -0.00001 -0.00005 -0.00206 -0.00212 -1.03843 D15 0.99596 0.00010 0.00014 0.00068 0.00081 0.99677 D16 3.11987 0.00004 0.00191 -0.00095 0.00093 3.12079 D17 1.04684 0.00001 -0.00299 -0.00095 -0.00396 1.04289 D18 3.07912 0.00012 -0.00279 0.00179 -0.00103 3.07809 D19 -1.08016 0.00006 -0.00103 0.00016 -0.00091 -1.08107 D20 -0.94767 0.00020 -0.00156 0.00419 0.00264 -0.94503 D21 -3.10950 0.00044 0.01066 0.00465 0.01519 -3.09432 D22 1.09811 -0.00033 0.00228 -0.00127 0.00102 1.09914 D23 1.08238 0.00008 0.00186 -0.00062 0.00128 1.08366 D24 -1.07945 0.00031 0.01408 -0.00015 0.01383 -1.06562 D25 3.12816 -0.00046 0.00571 -0.00608 -0.00033 3.12783 D26 -3.10197 0.00000 -0.00085 -0.00091 -0.00174 -3.10371 D27 1.01938 0.00024 0.01137 -0.00045 0.01081 1.03019 D28 -1.05619 -0.00053 0.00300 -0.00638 -0.00335 -1.05954 D29 1.01396 -0.00042 0.00147 -0.00630 -0.00482 1.00914 D30 -2.12522 -0.00044 0.00160 -0.00738 -0.00579 -2.13100 D31 -3.12377 0.00003 0.00109 -0.00207 -0.00096 -3.12473 D32 0.02024 0.00000 0.00122 -0.00316 -0.00193 0.01831 D33 -0.99749 0.00044 -0.00118 0.00373 0.00255 -0.99494 D34 2.14652 0.00041 -0.00105 0.00265 0.00158 2.14810 D35 -0.96066 0.00027 -0.00089 0.00557 0.00468 -0.95598 D36 -3.08768 0.00032 0.00105 0.00673 0.00775 -3.07993 D37 1.16326 0.00020 0.00085 0.00397 0.00479 1.16805 D38 -3.11981 -0.00005 -0.00189 0.00083 -0.00103 -3.12085 D39 1.03635 0.00001 0.00004 0.00199 0.00204 1.03839 D40 -0.99590 -0.00011 -0.00016 -0.00077 -0.00091 -0.99681 D41 1.08017 -0.00006 0.00105 -0.00022 0.00087 1.08104 D42 -1.04684 0.00000 0.00298 0.00094 0.00394 -1.04290 D43 -3.07910 -0.00012 0.00278 -0.00182 0.00099 -3.07811 D44 3.10955 -0.00043 -0.01069 -0.00464 -0.01520 3.09434 D45 0.94767 -0.00020 0.00153 -0.00415 -0.00263 0.94504 D46 -1.09804 0.00033 -0.00231 0.00122 -0.00111 -1.09915 D47 1.07949 -0.00031 -0.01407 0.00010 -0.01387 1.06562 D48 -1.08239 -0.00008 -0.00185 0.00059 -0.00129 -1.08368 D49 -3.12810 0.00045 -0.00570 0.00596 0.00023 -3.12787 D50 -1.01932 -0.00024 -0.01135 0.00035 -0.01090 -1.03022 D51 3.10199 0.00000 0.00086 0.00084 0.00167 3.10366 D52 1.05628 0.00052 -0.00298 0.00621 0.00319 1.05947 D53 -0.00003 0.00000 -0.00003 0.00008 0.00005 0.00002 D54 2.11428 -0.00015 -0.00328 -0.00135 -0.00463 2.10965 D55 -2.10614 0.00021 -0.00059 0.00322 0.00265 -2.10349 D56 -2.11438 0.00015 0.00323 0.00154 0.00477 -2.10961 D57 -0.00006 0.00000 -0.00002 0.00011 0.00009 0.00003 D58 2.06270 0.00036 0.00268 0.00468 0.00737 2.07008 D59 2.10609 -0.00021 0.00056 -0.00313 -0.00258 2.10351 D60 -2.06278 -0.00036 -0.00269 -0.00456 -0.00726 -2.07005 D61 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D62 -0.00002 0.00000 -0.00003 0.00006 0.00004 0.00002 D63 2.13298 -0.00033 -0.01349 0.00093 -0.01249 2.12048 D64 -2.13891 0.00012 -0.00728 0.00749 0.00022 -2.13869 D65 -2.13309 0.00034 0.01344 -0.00072 0.01265 -2.12044 D66 -0.00010 0.00000 -0.00003 0.00015 0.00012 0.00002 D67 2.01120 0.00046 0.00618 0.00671 0.01284 2.02404 D68 2.13887 -0.00012 0.00726 -0.00738 -0.00014 2.13873 D69 -2.01133 -0.00046 -0.00620 -0.00651 -0.01267 -2.02399 D70 -0.00003 0.00000 0.00001 0.00005 0.00005 0.00003 D71 1.84444 0.00019 0.00532 -0.00009 0.00524 1.84967 D72 -2.32979 0.00029 0.00492 0.00171 0.00679 -2.32300 D73 -0.24526 0.00013 0.00243 0.00200 0.00438 -0.24088 D74 -1.84443 -0.00018 -0.00530 0.00003 -0.00527 -1.84970 D75 0.24529 -0.00013 -0.00244 -0.00207 -0.00446 0.24083 D76 2.32987 -0.00029 -0.00490 -0.00188 -0.00693 2.32293 D77 0.40909 -0.00005 -0.00291 -0.00325 -0.00614 0.40295 D78 2.44836 0.00120 0.00390 0.00740 0.01142 2.45978 D79 -1.69155 -0.00109 -0.00815 -0.01029 -0.01850 -1.71006 D80 -0.40910 0.00005 0.00292 0.00326 0.00616 -0.40293 D81 -2.44848 -0.00119 -0.00392 -0.00725 -0.01128 -2.45976 D82 1.69167 0.00108 0.00820 0.01014 0.01840 1.71007 Item Value Threshold Converged? Maximum Force 0.005053 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029581 0.001800 NO RMS Displacement 0.007218 0.001200 NO Predicted change in Energy=-3.570390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000325 0.852710 0.016969 2 6 0 0.892927 0.227510 -1.355936 3 6 0 0.893222 2.816118 -1.355947 4 6 0 1.000581 2.190908 0.016955 5 1 0 1.069185 0.241364 0.913393 6 1 0 1.069528 2.802251 0.913375 7 6 0 -0.414848 0.743591 -2.024501 8 1 0 -0.482765 0.352523 -3.047425 9 1 0 -1.276346 0.350388 -1.477751 10 6 0 -0.414681 2.300332 -2.024495 11 1 0 -0.482542 2.691408 -3.047422 12 1 0 -1.276093 2.693720 -1.477739 13 1 0 0.913156 3.908538 -1.322048 14 1 0 0.912560 -0.864916 -1.322021 15 6 0 2.055775 2.297414 -2.235669 16 1 0 1.956328 2.709008 -3.246551 17 6 0 2.055615 0.745933 -2.235654 18 1 0 1.956104 0.334355 -3.246540 19 8 0 3.348958 2.665554 -1.756129 20 8 0 3.348703 0.377549 -1.756076 21 6 0 3.956594 1.521523 -1.189334 22 1 0 5.020094 1.521414 -1.451642 23 1 0 3.835516 1.521571 -0.097777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512375 0.000000 3 C 2.398195 2.588609 0.000000 4 C 1.338198 2.398198 1.512373 0.000000 5 H 1.087226 2.276205 3.436600 2.146865 0.000000 6 H 2.146868 3.436605 2.276203 1.087227 2.560887 7 C 2.486407 1.556790 2.540350 2.875015 3.329535 8 H 3.440968 2.183871 3.289946 3.869161 4.255465 9 H 2.769431 2.176163 3.286592 3.287257 3.351264 10 C 2.874966 2.540355 1.556792 2.486455 3.882318 11 H 3.869134 3.289960 2.183888 3.441012 4.909035 12 H 3.287179 3.286591 2.176176 2.769508 4.151131 13 H 3.337462 3.681240 1.093128 2.179639 4.297640 14 H 2.179641 1.093128 3.681241 3.337463 2.499092 15 C 2.876722 2.531926 1.547416 2.489798 3.888097 16 H 3.874319 3.295919 2.171648 3.439818 4.917461 17 C 2.489850 1.547420 2.531938 2.876681 3.338282 18 H 3.439869 2.171669 3.295939 3.874301 4.254446 19 O 3.456351 3.483720 2.492681 2.980602 4.266194 20 O 2.980663 2.492681 3.483692 3.456238 3.512949 21 C 3.262209 3.329907 3.329863 3.262088 3.794390 22 H 4.331574 4.326298 4.326256 4.331453 4.779289 23 H 2.915279 3.452012 3.451948 2.915139 3.211539 6 7 8 9 10 6 H 0.000000 7 C 3.882340 0.000000 8 H 4.909045 1.097234 0.000000 9 H 4.151173 1.093491 1.758879 0.000000 10 C 3.329546 1.556741 2.201133 2.200836 0.000000 11 H 4.255481 2.201123 2.338886 2.928203 1.097235 12 H 3.351290 2.200839 2.928223 2.343332 1.093493 13 H 2.499088 3.503417 4.191751 4.180742 2.200661 14 H 4.297644 2.200633 2.531029 2.508491 3.503403 15 C 3.338267 2.926250 3.299354 3.932987 2.479467 16 H 4.254421 3.313419 3.397329 4.375148 2.698540 17 C 3.888084 2.479471 2.693904 3.439889 2.926279 18 H 4.917461 2.698568 2.447051 3.684780 3.313470 19 O 3.512939 4.234643 4.658290 5.179858 3.790829 20 O 4.266121 3.790825 4.043310 4.633496 4.234643 21 C 3.794311 4.517985 4.952471 5.370140 4.517973 22 H 4.779207 5.520124 5.847588 6.404463 5.520114 23 H 3.211427 4.731080 5.358606 5.422835 4.731056 11 12 13 14 15 11 H 0.000000 12 H 1.758873 0.000000 13 H 2.531066 2.508553 0.000000 14 H 4.191749 4.180710 4.773454 0.000000 15 C 2.693924 3.439893 2.176236 3.484541 0.000000 16 H 2.447049 3.684763 2.496156 4.191204 1.095984 17 C 3.299406 3.933013 3.484532 2.176266 1.551481 18 H 3.397402 4.375198 4.191205 2.496198 2.210293 19 O 4.043328 4.633508 2.768856 4.311462 1.427518 20 O 4.658321 5.179851 4.311398 2.768920 2.363801 21 C 4.952479 5.370124 3.870138 3.870250 2.304330 22 H 5.847598 6.404448 4.752062 4.752179 3.162919 23 H 5.358596 5.422802 3.966944 3.967085 2.887905 16 17 18 19 20 16 H 0.000000 17 C 2.210301 0.000000 18 H 2.374653 1.095988 0.000000 19 O 2.040261 2.363816 3.097718 0.000000 20 O 3.097729 1.427508 2.040265 2.288005 0.000000 21 C 3.105371 2.304354 3.105386 1.413961 1.414003 22 H 3.744161 3.162939 3.744169 2.048039 2.048085 23 H 3.854366 2.887937 3.854398 2.072575 2.072614 21 22 23 21 C 0.000000 22 H 1.095371 0.000000 23 H 1.098252 1.798937 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 -0.629825 -0.669108 1.480695 2 6 0 -0.728936 -1.294301 0.107163 3 6 0 -0.728886 1.294308 0.107186 4 6 0 -0.629695 0.669090 1.480699 5 1 0 -0.566279 -1.280459 2.377507 6 1 0 -0.566178 1.280428 2.377523 7 6 0 -2.032731 -0.778334 -0.569219 8 1 0 -2.094481 -1.169395 -1.592537 9 1 0 -2.897452 -1.171626 -0.027645 10 6 0 -2.032711 0.778407 -0.569193 11 1 0 -2.094478 1.169490 -1.592503 12 1 0 -2.897420 1.171707 -0.027603 13 1 0 -0.709258 2.386730 0.141217 14 1 0 -0.709404 -2.386724 0.141181 15 6 0 0.438967 0.775725 -0.765562 16 1 0 0.345539 1.187322 -1.777016 17 6 0 0.438952 -0.775756 -0.765567 18 1 0 0.345539 -1.187331 -1.777036 19 8 0 1.729218 1.143981 -0.278277 20 8 0 1.729179 -1.144024 -0.278254 21 6 0 2.333555 -0.000001 0.292134 22 1 0 3.398608 -0.000006 0.036202 23 1 0 2.205940 0.000022 1.382946 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388037 1.1642031 1.0614488 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 675.1320062926 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000118 0.000032 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=164757679. 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) = -500.585670325 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000139922 -0.001030381 -0.000229113 2 6 -0.000295167 0.000622675 0.000759815 3 6 -0.000280175 -0.000622792 0.000758057 4 6 -0.000175910 0.001030611 -0.000225272 5 1 0.000024153 0.000409054 -0.000180811 6 1 0.000028906 -0.000409831 -0.000181462 7 6 0.000021691 0.000311138 -0.000026579 8 1 -0.000017935 0.000057412 -0.000166538 9 1 -0.000460948 0.000083177 0.000174728 10 6 0.000021653 -0.000311830 -0.000024786 11 1 -0.000015264 -0.000056028 -0.000164814 12 1 -0.000459394 -0.000083706 0.000175821 13 1 0.000007009 0.000484968 0.000035329 14 1 0.000010724 -0.000484872 0.000035213 15 6 0.001292181 0.001191414 0.000410298 16 1 0.000101806 0.000152581 -0.000574404 17 6 0.001291610 -0.001184628 0.000415823 18 1 0.000100278 -0.000153804 -0.000571215 19 8 -0.001069499 -0.000981720 -0.000152551 20 8 -0.001053850 0.000993238 -0.000140976 21 6 0.000251304 -0.000011156 -0.000764458 22 1 0.000706133 -0.000002719 -0.000119482 23 1 0.000110617 -0.000002801 0.000757379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292181 RMS 0.000527822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000844372 RMS 0.000255354 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= 8.59D-02 DXNew= 8.4853D-01 2.5774D-01 Trust test= 1.06D+00 RLast= 8.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01270 0.01619 Eigenvalues --- 0.01843 0.01963 0.02915 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04622 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06947 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08306 Eigenvalues --- 0.08389 0.08822 0.09073 0.09866 0.10130 Eigenvalues --- 0.11743 0.12149 0.12376 0.14941 0.16000 Eigenvalues --- 0.16846 0.18518 0.20506 0.23414 0.24225 Eigenvalues --- 0.25540 0.25597 0.27293 0.27652 0.28064 Eigenvalues --- 0.30085 0.32574 0.32903 0.33018 0.33093 Eigenvalues --- 0.33182 0.33194 0.33355 0.33378 0.33844 Eigenvalues --- 0.34074 0.35491 0.35892 0.36214 0.36477 Eigenvalues --- 0.37855 0.39046 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.22367082D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07197 -0.07197 Iteration 1 RMS(Cart)= 0.00578040 RMS(Int)= 0.00002424 Iteration 2 RMS(Cart)= 0.00002873 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 -0.00049 -0.00015 -0.00170 -0.00185 2.85613 R2 2.52883 0.00035 0.00032 0.00051 0.00082 2.52965 R3 2.05456 -0.00038 0.00009 -0.00093 -0.00083 2.05373 R4 2.94191 0.00045 -0.00002 0.00167 0.00165 2.94356 R5 2.06571 0.00049 -0.00003 0.00126 0.00124 2.06695 R6 2.92420 0.00084 -0.00007 0.00327 0.00321 2.92741 R7 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R8 2.94191 0.00045 -0.00001 0.00164 0.00163 2.94354 R9 2.06571 0.00049 -0.00003 0.00126 0.00124 2.06695 R10 2.92419 0.00084 -0.00007 0.00330 0.00323 2.92742 R11 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R12 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R13 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R14 2.94181 -0.00027 0.00037 -0.00130 -0.00093 2.94088 R15 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R16 2.06640 0.00042 -0.00022 0.00114 0.00093 2.06733 R17 2.07111 0.00058 0.00007 0.00161 0.00169 2.07280 R18 2.93187 0.00063 0.00018 0.00269 0.00286 2.93474 R19 2.69762 -0.00072 -0.00113 -0.00206 -0.00319 2.69442 R20 2.07112 0.00057 0.00007 0.00161 0.00168 2.07279 R21 2.69760 -0.00072 -0.00113 -0.00205 -0.00318 2.69442 R22 2.67200 -0.00004 -0.00109 -0.00043 -0.00151 2.67049 R23 2.67208 -0.00007 -0.00109 -0.00049 -0.00158 2.67050 R24 2.06995 0.00071 0.00035 0.00209 0.00244 2.07239 R25 2.07539 0.00074 0.00052 0.00219 0.00271 2.07810 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.11825 0.00021 0.00079 0.00182 0.00262 2.12087 A3 2.16796 -0.00028 -0.00092 -0.00192 -0.00284 2.16511 A4 1.88858 -0.00017 0.00018 -0.00056 -0.00038 1.88820 A5 1.96458 0.00001 0.00023 -0.00035 -0.00013 1.96445 A6 1.90099 0.00010 -0.00009 0.00040 0.00031 1.90130 A7 1.93874 0.00006 -0.00001 -0.00018 -0.00018 1.93856 A8 1.85040 0.00011 -0.00049 0.00115 0.00066 1.85106 A9 1.91660 -0.00010 0.00014 -0.00035 -0.00022 1.91638 A10 1.88863 -0.00017 0.00018 -0.00064 -0.00046 1.88817 A11 1.96458 0.00001 0.00023 -0.00035 -0.00012 1.96445 A12 1.90094 0.00010 -0.00010 0.00048 0.00039 1.90133 A13 1.93878 0.00006 0.00000 -0.00021 -0.00021 1.93857 A14 1.85040 0.00011 -0.00049 0.00114 0.00065 1.85105 A15 1.91656 -0.00010 0.00013 -0.00032 -0.00019 1.91637 A16 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A17 2.16796 -0.00028 -0.00092 -0.00192 -0.00285 2.16511 A18 2.11825 0.00021 0.00079 0.00183 0.00262 2.12087 A19 1.91157 0.00001 -0.00028 0.00045 0.00017 1.91173 A20 1.90487 0.00016 -0.00024 0.00209 0.00185 1.90671 A21 1.90860 0.00005 0.00009 -0.00003 0.00006 1.90866 A22 1.86420 0.00004 0.00042 0.00050 0.00092 1.86512 A23 1.93523 -0.00003 -0.00008 -0.00096 -0.00104 1.93419 A24 1.93871 -0.00022 0.00008 -0.00196 -0.00187 1.93683 A25 1.90859 0.00005 0.00009 -0.00004 0.00006 1.90864 A26 1.91158 0.00000 -0.00028 0.00043 0.00015 1.91174 A27 1.90488 0.00016 -0.00024 0.00207 0.00183 1.90671 A28 1.93522 -0.00003 -0.00009 -0.00093 -0.00102 1.93420 A29 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93683 A30 1.86419 0.00004 0.00042 0.00051 0.00093 1.86512 A31 1.90743 0.00001 -0.00051 0.00030 -0.00021 1.90722 A32 1.91253 -0.00016 0.00013 -0.00096 -0.00082 1.91171 A33 1.98577 0.00044 0.00001 0.00323 0.00324 1.98901 A34 1.95578 0.00007 -0.00053 -0.00085 -0.00138 1.95441 A35 1.87045 -0.00010 0.00107 -0.00093 0.00015 1.87060 A36 1.83173 -0.00026 -0.00016 -0.00082 -0.00099 1.83074 A37 1.91252 -0.00016 0.00013 -0.00096 -0.00082 1.91169 A38 1.90745 0.00001 -0.00050 0.00028 -0.00023 1.90722 A39 1.98578 0.00044 0.00001 0.00321 0.00323 1.98900 A40 1.95577 0.00007 -0.00053 -0.00084 -0.00137 1.95440 A41 1.83172 -0.00026 -0.00017 -0.00078 -0.00097 1.83075 A42 1.87047 -0.00010 0.00107 -0.00093 0.00015 1.87061 A43 1.89157 0.00063 0.00013 0.00442 0.00452 1.89609 A44 1.89157 0.00063 0.00014 0.00441 0.00452 1.89608 A45 1.88512 -0.00063 0.00030 -0.00115 -0.00088 1.88424 A46 1.89792 0.00027 0.00063 0.00138 0.00201 1.89993 A47 1.92944 0.00011 0.00038 0.00011 0.00050 1.92993 A48 1.89794 0.00027 0.00064 0.00134 0.00198 1.89992 A49 1.92944 0.00011 0.00039 0.00006 0.00046 1.92990 A50 1.92309 -0.00013 -0.00226 -0.00169 -0.00395 1.91914 D1 -1.00935 -0.00001 0.00033 -0.00023 0.00009 -1.00925 D2 3.12461 0.00003 0.00006 0.00063 0.00069 3.12530 D3 0.99473 0.00008 -0.00020 0.00103 0.00083 0.99556 D4 2.13110 -0.00002 0.00034 0.00088 0.00122 2.13232 D5 -0.01813 0.00002 0.00007 0.00174 0.00181 -0.01632 D6 -2.14801 0.00007 -0.00019 0.00215 0.00195 -2.14605 D7 0.00015 0.00000 0.00001 -0.00026 -0.00025 -0.00010 D8 3.14024 -0.00001 0.00009 0.00134 0.00142 -3.14152 D9 -3.14026 0.00001 0.00000 -0.00141 -0.00141 3.14151 D10 -0.00017 0.00000 0.00008 0.00019 0.00026 0.00010 D11 3.07995 -0.00001 -0.00056 -0.00063 -0.00119 3.07876 D12 -1.16803 0.00013 -0.00035 0.00141 0.00106 -1.16697 D13 0.95599 -0.00001 -0.00034 0.00029 -0.00005 0.95594 D14 -1.03843 -0.00008 -0.00015 -0.00158 -0.00174 -1.04017 D15 0.99677 0.00006 0.00006 0.00046 0.00052 0.99729 D16 3.12079 -0.00008 0.00007 -0.00066 -0.00059 3.12020 D17 1.04289 -0.00010 -0.00028 -0.00142 -0.00170 1.04119 D18 3.07809 0.00004 -0.00007 0.00063 0.00055 3.07864 D19 -1.08107 -0.00010 -0.00007 -0.00049 -0.00056 -1.08163 D20 -0.94503 0.00005 0.00019 -0.00024 -0.00005 -0.94508 D21 -3.09432 0.00006 0.00109 0.00124 0.00233 -3.09198 D22 1.09914 -0.00010 0.00007 0.00013 0.00019 1.09933 D23 1.08366 -0.00004 0.00009 -0.00010 0.00000 1.08366 D24 -1.06562 -0.00003 0.00100 0.00139 0.00238 -1.06324 D25 3.12783 -0.00019 -0.00002 0.00027 0.00024 3.12807 D26 -3.10371 0.00004 -0.00013 0.00017 0.00004 -3.10367 D27 1.03019 0.00005 0.00078 0.00165 0.00243 1.03262 D28 -1.05954 -0.00012 -0.00024 0.00054 0.00029 -1.05925 D29 1.00914 0.00001 -0.00035 0.00061 0.00026 1.00941 D30 -2.13100 0.00002 -0.00042 -0.00094 -0.00136 -2.13236 D31 -3.12473 -0.00003 -0.00007 -0.00035 -0.00041 -3.12515 D32 0.01831 -0.00003 -0.00014 -0.00189 -0.00203 0.01627 D33 -0.99494 -0.00008 0.00018 -0.00065 -0.00046 -0.99540 D34 2.14810 -0.00007 0.00011 -0.00220 -0.00208 2.14602 D35 -0.95598 0.00001 0.00034 -0.00030 0.00004 -0.95594 D36 -3.07993 0.00001 0.00056 0.00061 0.00116 -3.07876 D37 1.16805 -0.00013 0.00034 -0.00144 -0.00109 1.16696 D38 -3.12085 0.00008 -0.00007 0.00072 0.00065 -3.12020 D39 1.03839 0.00008 0.00015 0.00163 0.00178 1.04017 D40 -0.99681 -0.00006 -0.00007 -0.00042 -0.00048 -0.99729 D41 1.08104 0.00010 0.00006 0.00054 0.00060 1.08164 D42 -1.04290 0.00010 0.00028 0.00144 0.00173 -1.04117 D43 -3.07811 -0.00004 0.00007 -0.00060 -0.00053 -3.07864 D44 3.09434 -0.00007 -0.00109 -0.00128 -0.00237 3.09197 D45 0.94504 -0.00005 -0.00019 0.00020 0.00001 0.94505 D46 -1.09915 0.00010 -0.00008 -0.00014 -0.00021 -1.09936 D47 1.06562 0.00003 -0.00100 -0.00137 -0.00237 1.06325 D48 -1.08368 0.00004 -0.00009 0.00011 0.00001 -1.08367 D49 -3.12787 0.00020 0.00002 -0.00023 -0.00021 -3.12808 D50 -1.03022 -0.00005 -0.00078 -0.00161 -0.00239 -1.03262 D51 3.10366 -0.00004 0.00012 -0.00012 -0.00001 3.10365 D52 1.05947 0.00012 0.00023 -0.00047 -0.00023 1.05924 D53 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D54 2.10965 0.00002 -0.00033 -0.00013 -0.00046 2.10919 D55 -2.10349 -0.00009 0.00019 -0.00135 -0.00116 -2.10465 D56 -2.10961 -0.00002 0.00034 0.00004 0.00038 -2.10923 D57 0.00003 0.00000 0.00001 -0.00005 -0.00004 -0.00002 D58 2.07008 -0.00011 0.00053 -0.00128 -0.00074 2.06933 D59 2.10351 0.00009 -0.00019 0.00130 0.00111 2.10462 D60 -2.07005 0.00011 -0.00052 0.00121 0.00069 -2.06936 D61 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D62 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D63 2.12048 -0.00005 -0.00090 -0.00089 -0.00179 2.11869 D64 -2.13869 -0.00029 0.00002 -0.00287 -0.00285 -2.14154 D65 -2.12044 0.00005 0.00091 0.00082 0.00173 -2.11871 D66 0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00001 D67 2.02404 -0.00024 0.00092 -0.00202 -0.00110 2.02294 D68 2.13873 0.00029 -0.00001 0.00282 0.00281 2.14154 D69 -2.02399 0.00024 -0.00091 0.00195 0.00104 -2.02295 D70 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D71 1.84967 -0.00005 0.00038 0.00751 0.00789 1.85756 D72 -2.32300 0.00017 0.00049 0.00925 0.00975 -2.31325 D73 -0.24088 0.00007 0.00032 0.00741 0.00774 -0.23314 D74 -1.84970 0.00004 -0.00038 -0.00748 -0.00786 -1.85756 D75 0.24083 -0.00007 -0.00032 -0.00737 -0.00770 0.23313 D76 2.32293 -0.00017 -0.00050 -0.00918 -0.00969 2.31324 D77 0.40295 -0.00028 -0.00044 -0.01308 -0.01352 0.38943 D78 2.45978 -0.00017 0.00082 -0.01138 -0.01055 2.44923 D79 -1.71006 -0.00008 -0.00133 -0.01250 -0.01383 -1.72389 D80 -0.40293 0.00028 0.00044 0.01307 0.01351 -0.38942 D81 -2.45976 0.00016 -0.00081 0.01134 0.01053 -2.44923 D82 1.71007 0.00009 0.00132 0.01253 0.01385 1.72392 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045569 0.001800 NO RMS Displacement 0.005780 0.001200 NO Predicted change in Energy=-3.100132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994171 0.852505 0.018337 2 6 0 0.890485 0.227393 -1.353817 3 6 0 0.890746 2.816255 -1.353833 4 6 0 0.994235 2.191137 0.018334 5 1 0 1.061952 0.243968 0.916217 6 1 0 1.062160 2.799671 0.916206 7 6 0 -0.416430 0.743840 -2.025814 8 1 0 -0.481561 0.353774 -3.049445 9 1 0 -1.280841 0.352383 -1.481427 10 6 0 -0.416262 2.300088 -2.025837 11 1 0 -0.481293 2.690145 -3.049477 12 1 0 -1.280596 2.691744 -1.481470 13 1 0 0.910052 3.909326 -1.319430 14 1 0 0.909539 -0.865682 -1.319398 15 6 0 2.057319 2.298187 -2.231612 16 1 0 1.958717 2.708720 -3.243975 17 6 0 2.057162 0.745191 -2.231605 18 1 0 1.958462 0.334673 -3.243963 19 8 0 3.349363 2.664527 -1.752651 20 8 0 3.349119 0.378572 -1.752634 21 6 0 3.964931 1.521492 -1.194464 22 1 0 5.026834 1.521368 -1.468375 23 1 0 3.859631 1.521491 -0.099832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511397 0.000000 3 C 2.397887 2.588863 0.000000 4 C 1.338632 2.397886 1.511398 0.000000 5 H 1.086785 2.276561 3.434982 2.145285 0.000000 6 H 2.145285 3.434981 2.276562 1.086785 2.555703 7 C 2.485992 1.557666 2.540703 2.874576 3.330320 8 H 3.440611 2.184865 3.289702 3.868481 4.256873 9 H 2.770396 2.178660 3.286751 3.287289 3.353972 10 C 2.874625 2.540722 1.557655 2.485963 3.881808 11 H 3.868514 3.289709 2.184858 3.440590 4.908372 12 H 3.287368 3.286779 2.178651 2.770357 4.150668 13 H 3.337791 3.682146 1.093782 2.179191 4.296050 14 H 2.179189 1.093782 3.682146 3.337790 2.500505 15 C 2.877942 2.533815 1.549124 2.490756 3.888368 16 H 3.875378 3.297090 2.173652 3.441043 4.917965 17 C 2.490723 1.549116 2.533834 2.877985 3.339229 18 H 3.441018 2.173646 3.297099 3.875407 4.256649 19 O 3.459299 3.484935 2.495370 2.984479 4.267811 20 O 2.984414 2.495354 3.484959 3.459364 3.517388 21 C 3.277780 3.339507 3.339525 3.277856 3.809768 22 H 4.349719 4.335537 4.335559 4.349798 4.799825 23 H 2.944887 3.473182 3.473213 2.944975 3.239047 6 7 8 9 10 6 H 0.000000 7 C 3.881772 0.000000 8 H 4.908347 1.097367 0.000000 9 H 4.150604 1.093984 1.759980 0.000000 10 C 3.330306 1.556248 2.200039 2.199417 0.000000 11 H 4.256864 2.200045 2.336371 2.926293 1.097366 12 H 3.353954 2.199415 2.926278 2.339361 1.093985 13 H 2.500508 3.504117 4.191836 4.180681 2.201765 14 H 4.296048 2.201767 2.532844 2.511513 3.504127 15 C 3.339250 2.928785 3.300834 3.936019 2.482127 16 H 4.256664 3.314512 3.396847 4.376486 2.700253 17 C 3.888397 2.482137 2.695771 3.443737 2.928800 18 H 4.917986 2.700262 2.447839 3.687808 3.314514 19 O 3.517436 4.236136 4.658028 5.182504 3.793070 20 O 4.267857 3.793073 4.044310 4.637970 4.236149 21 C 3.809823 4.526832 4.957399 5.382126 4.526837 22 H 4.799888 5.526699 5.848544 6.415095 5.526704 23 H 3.239123 4.753823 5.376776 5.449776 4.753837 11 12 13 14 15 11 H 0.000000 12 H 1.759981 0.000000 13 H 2.532845 2.511514 0.000000 14 H 4.191837 4.180699 4.775008 0.000000 15 C 2.695753 3.443730 2.178088 3.487062 0.000000 16 H 2.447820 3.687799 2.499005 4.192985 1.096876 17 C 3.300835 3.936038 3.487073 2.178089 1.552996 18 H 3.396834 4.376490 4.192987 2.499008 2.211338 19 O 4.044296 4.637973 2.772624 4.313099 1.425828 20 O 4.658028 5.182524 4.313112 2.772618 2.362855 21 C 4.957391 5.382139 3.879389 3.879385 2.306060 22 H 5.848536 6.415109 4.761556 4.761546 3.162909 23 H 5.376781 5.449802 3.986125 3.986098 2.897597 16 17 18 19 20 16 H 0.000000 17 C 2.211341 0.000000 18 H 2.374047 1.096876 0.000000 19 O 2.039581 2.362844 3.096262 0.000000 20 O 3.096272 1.425825 2.039587 2.285955 0.000000 21 C 3.104013 2.306055 3.104014 1.413162 1.413168 22 H 3.738434 3.162898 3.738431 2.049764 2.049759 23 H 3.861168 2.897584 3.861158 2.073334 2.073316 21 22 23 21 C 0.000000 22 H 1.096660 0.000000 23 H 1.099685 1.798687 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 -0.636725 -0.669328 1.480457 2 6 0 -0.730958 -1.294437 0.107621 3 6 0 -0.731001 1.294426 0.107633 4 6 0 -0.636819 0.669304 1.480469 5 1 0 -0.575011 -1.277867 2.378774 6 1 0 -0.575104 1.277836 2.378790 7 6 0 -2.033309 -0.778136 -0.573288 8 1 0 -2.091397 -1.168198 -1.597344 9 1 0 -2.901375 -1.169701 -0.034826 10 6 0 -2.033325 0.778112 -0.573294 11 1 0 -2.091404 1.168172 -1.597351 12 1 0 -2.901405 1.169660 -0.034843 13 1 0 -0.712060 2.387498 0.142178 14 1 0 -0.712010 -2.387510 0.142158 15 6 0 0.441605 0.776504 -0.762158 16 1 0 0.349877 1.187036 -1.775166 17 6 0 0.441630 -0.776492 -0.762168 18 1 0 0.349901 -1.187011 -1.775181 19 8 0 1.730302 1.142991 -0.274373 20 8 0 1.730327 -1.142964 -0.274381 21 6 0 2.342175 0.000022 0.287996 22 1 0 3.405925 0.000026 0.021349 23 1 0 2.229396 -0.000003 1.381883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401097 1.1612054 1.0588872 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 674.8119436661 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000686 -0.000013 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=164757679. 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) = -500.585700976 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 0.000119099 -0.000141480 -0.000073023 2 6 -0.000092115 -0.000002639 0.000341500 3 6 -0.000092975 0.000002510 0.000341864 4 6 0.000141891 0.000141731 -0.000075193 5 1 -0.000001556 0.000024664 -0.000076293 6 1 -0.000004130 -0.000024563 -0.000076112 7 6 0.000251559 0.000135163 -0.000057673 8 1 -0.000038173 -0.000046971 -0.000024075 9 1 -0.000018615 -0.000070166 0.000044571 10 6 0.000248345 -0.000136381 -0.000058048 11 1 -0.000038742 0.000046351 -0.000024769 12 1 -0.000018888 0.000070303 0.000043869 13 1 -0.000005681 0.000090159 -0.000029106 14 1 -0.000004873 -0.000090113 -0.000029361 15 6 0.000251707 0.000266102 -0.000240156 16 1 0.000013747 0.000034531 -0.000066708 17 6 0.000247471 -0.000267029 -0.000243791 18 1 0.000014970 -0.000034677 -0.000067298 19 8 -0.000523434 0.000197063 0.000160104 20 8 -0.000523789 -0.000194008 0.000157497 21 6 0.000245527 -0.000004066 0.000265498 22 1 -0.000060749 0.000001182 -0.000269914 23 1 -0.000110596 0.000002337 0.000056617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523789 RMS 0.000163833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386028 RMS 0.000088182 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= -3.07D-05 DEPred=-3.10D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 8.4853D-01 1.2536D-01 Trust test= 9.89D-01 RLast= 4.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01049 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03038 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04607 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05550 0.06534 0.06858 Eigenvalues --- 0.07469 0.07565 0.07737 0.07812 0.08231 Eigenvalues --- 0.08376 0.08838 0.09663 0.10131 0.10206 Eigenvalues --- 0.11744 0.12147 0.12401 0.15067 0.16000 Eigenvalues --- 0.16865 0.18519 0.21744 0.23587 0.24234 Eigenvalues --- 0.25349 0.25541 0.27288 0.28066 0.28754 Eigenvalues --- 0.29827 0.32501 0.32903 0.33018 0.33089 Eigenvalues --- 0.33192 0.33194 0.33346 0.33378 0.33761 Eigenvalues --- 0.33930 0.34901 0.35911 0.36214 0.36245 Eigenvalues --- 0.37248 0.39073 0.51347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.99149493D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98367 0.03553 -0.01920 Iteration 1 RMS(Cart)= 0.00125587 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R5 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R6 2.92741 -0.00010 -0.00007 0.00027 0.00020 2.92761 R7 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R8 2.94354 -0.00011 -0.00003 -0.00024 -0.00027 2.94327 R9 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R10 2.92742 -0.00011 -0.00007 0.00026 0.00018 2.92760 R11 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R13 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R14 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R15 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R16 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R17 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R18 2.93474 0.00025 0.00000 0.00177 0.00177 2.93651 R19 2.69442 -0.00039 -0.00025 -0.00112 -0.00137 2.69305 R20 2.07279 0.00007 -0.00001 0.00037 0.00036 2.07315 R21 2.69442 -0.00039 -0.00025 -0.00112 -0.00137 2.69305 R22 2.67049 0.00021 -0.00027 0.00043 0.00016 2.67065 R23 2.67050 0.00021 -0.00026 0.00042 0.00015 2.67065 R24 2.07239 0.00001 0.00005 0.00025 0.00030 2.07269 R25 2.07810 0.00007 0.00009 0.00041 0.00051 2.07861 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A2 2.12087 -0.00004 0.00017 0.00004 0.00021 2.12108 A3 2.16511 0.00001 -0.00020 -0.00023 -0.00043 2.16468 A4 1.88820 0.00005 0.00005 0.00069 0.00074 1.88894 A5 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A6 1.90130 -0.00006 -0.00003 -0.00081 -0.00084 1.90046 A7 1.93856 0.00003 0.00000 -0.00002 -0.00001 1.93855 A8 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A9 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A10 1.88817 0.00005 0.00006 0.00071 0.00076 1.88894 A11 1.96445 0.00001 0.00006 0.00027 0.00033 1.96479 A12 1.90133 -0.00006 -0.00003 -0.00084 -0.00087 1.90046 A13 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A14 1.85105 -0.00005 -0.00014 -0.00005 -0.00019 1.85086 A15 1.91637 0.00001 0.00004 -0.00010 -0.00006 1.91632 A16 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A17 2.16511 0.00001 -0.00020 -0.00023 -0.00043 2.16468 A18 2.12087 -0.00004 0.00017 0.00004 0.00021 2.12108 A19 1.91173 0.00000 -0.00008 0.00024 0.00016 1.91190 A20 1.90671 -0.00006 -0.00010 -0.00030 -0.00039 1.90632 A21 1.90866 0.00003 0.00002 0.00021 0.00023 1.90889 A22 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A23 1.93419 0.00003 0.00000 0.00021 0.00021 1.93440 A24 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A25 1.90864 0.00003 0.00002 0.00022 0.00024 1.90888 A26 1.91174 0.00000 -0.00008 0.00024 0.00016 1.91190 A27 1.90671 -0.00006 -0.00009 -0.00029 -0.00039 1.90632 A28 1.93420 0.00003 -0.00001 0.00020 0.00020 1.93440 A29 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93677 A30 1.86512 -0.00001 0.00010 -0.00026 -0.00017 1.86496 A31 1.90722 0.00009 -0.00013 0.00092 0.00079 1.90800 A32 1.91171 0.00000 0.00005 -0.00024 -0.00019 1.91152 A33 1.98901 -0.00024 -0.00005 -0.00203 -0.00208 1.98693 A34 1.95441 -0.00002 -0.00012 0.00061 0.00050 1.95490 A35 1.87060 0.00008 0.00028 0.00065 0.00093 1.87153 A36 1.83074 0.00008 -0.00003 0.00007 0.00004 1.83077 A37 1.91169 0.00000 0.00005 -0.00023 -0.00018 1.91152 A38 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A39 1.98900 -0.00023 -0.00005 -0.00203 -0.00208 1.98692 A40 1.95440 -0.00002 -0.00012 0.00062 0.00050 1.95490 A41 1.83075 0.00008 -0.00003 0.00006 0.00003 1.83078 A42 1.87061 0.00008 0.00028 0.00064 0.00092 1.87153 A43 1.89609 -0.00012 -0.00004 0.00092 0.00088 1.89698 A44 1.89608 -0.00012 -0.00004 0.00093 0.00089 1.89697 A45 1.88424 0.00010 0.00009 0.00053 0.00062 1.88486 A46 1.89993 -0.00009 0.00014 -0.00087 -0.00073 1.89920 A47 1.92993 -0.00005 0.00009 -0.00014 -0.00005 1.92989 A48 1.89992 -0.00009 0.00014 -0.00086 -0.00072 1.89919 A49 1.92990 -0.00005 0.00010 -0.00012 -0.00002 1.92988 A50 1.91914 0.00019 -0.00054 0.00142 0.00088 1.92002 D1 -1.00925 0.00010 0.00009 0.00085 0.00094 -1.00832 D2 3.12530 0.00001 0.00000 0.00020 0.00020 3.12550 D3 0.99556 0.00003 -0.00007 0.00072 0.00065 0.99621 D4 2.13232 0.00006 0.00007 0.00091 0.00098 2.13330 D5 -0.01632 -0.00002 -0.00001 0.00026 0.00025 -0.01607 D6 -2.14605 0.00000 -0.00008 0.00078 0.00070 -2.14535 D7 -0.00010 0.00000 0.00001 0.00010 0.00010 0.00000 D8 -3.14152 -0.00004 0.00000 0.00000 0.00000 -3.14152 D9 3.14151 0.00004 0.00002 0.00003 0.00006 3.14157 D10 0.00010 0.00000 0.00002 -0.00006 -0.00005 0.00005 D11 3.07876 -0.00003 -0.00013 -0.00030 -0.00043 3.07833 D12 -1.16697 -0.00008 -0.00011 -0.00065 -0.00076 -1.16773 D13 0.95594 -0.00009 -0.00009 -0.00085 -0.00094 0.95501 D14 -1.04017 0.00004 -0.00001 0.00050 0.00049 -1.03968 D15 0.99729 0.00000 0.00001 0.00016 0.00016 0.99745 D16 3.12020 -0.00002 0.00003 -0.00004 -0.00001 3.12019 D17 1.04119 0.00004 -0.00005 0.00034 0.00029 1.04147 D18 3.07864 0.00000 -0.00003 -0.00001 -0.00004 3.07860 D19 -1.08163 -0.00002 -0.00001 -0.00021 -0.00022 -1.08184 D20 -0.94508 -0.00001 0.00005 -0.00048 -0.00042 -0.94551 D21 -3.09198 -0.00004 0.00025 -0.00169 -0.00144 -3.09342 D22 1.09933 -0.00005 0.00002 -0.00183 -0.00181 1.09752 D23 1.08366 -0.00001 0.00002 -0.00010 -0.00008 1.08358 D24 -1.06324 -0.00004 0.00023 -0.00132 -0.00109 -1.06433 D25 3.12807 -0.00005 -0.00001 -0.00145 -0.00146 3.12661 D26 -3.10367 0.00000 -0.00003 -0.00021 -0.00024 -3.10391 D27 1.03262 -0.00003 0.00017 -0.00143 -0.00126 1.03136 D28 -1.05925 -0.00004 -0.00007 -0.00156 -0.00163 -1.06088 D29 1.00941 -0.00010 -0.00010 -0.00099 -0.00109 1.00831 D30 -2.13236 -0.00006 -0.00009 -0.00090 -0.00099 -2.13335 D31 -3.12515 -0.00002 -0.00001 -0.00034 -0.00035 -3.12550 D32 0.01627 0.00002 0.00000 -0.00025 -0.00025 0.01602 D33 -0.99540 -0.00003 0.00006 -0.00087 -0.00082 -0.99622 D34 2.14602 0.00000 0.00006 -0.00078 -0.00071 2.14531 D35 -0.95594 0.00009 0.00009 0.00084 0.00092 -0.95502 D36 -3.07876 0.00004 0.00013 0.00030 0.00043 -3.07833 D37 1.16696 0.00008 0.00011 0.00065 0.00076 1.16772 D38 -3.12020 0.00002 -0.00003 0.00002 -0.00001 -3.12020 D39 1.04017 -0.00004 0.00001 -0.00051 -0.00050 1.03967 D40 -0.99729 0.00000 -0.00001 -0.00016 -0.00017 -0.99746 D41 1.08164 0.00002 0.00001 0.00018 0.00019 1.08184 D42 -1.04117 -0.00004 0.00005 -0.00035 -0.00030 -1.04148 D43 -3.07864 0.00000 0.00003 0.00000 0.00003 -3.07861 D44 3.09197 0.00004 -0.00025 0.00169 0.00144 3.09341 D45 0.94505 0.00001 -0.00005 0.00049 0.00043 0.94549 D46 -1.09936 0.00005 -0.00002 0.00184 0.00182 -1.09754 D47 1.06325 0.00004 -0.00023 0.00130 0.00108 1.06432 D48 -1.08367 0.00001 -0.00003 0.00010 0.00007 -1.08360 D49 -3.12808 0.00005 0.00001 0.00145 0.00146 -3.12662 D50 -1.03262 0.00003 -0.00017 0.00142 0.00125 -1.03137 D51 3.10365 0.00000 0.00003 0.00021 0.00024 3.10389 D52 1.05924 0.00004 0.00007 0.00156 0.00163 1.06087 D53 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D54 2.10919 0.00004 -0.00008 0.00059 0.00051 2.10970 D55 -2.10465 0.00005 0.00007 0.00032 0.00039 -2.10426 D56 -2.10923 -0.00004 0.00009 -0.00054 -0.00046 -2.10968 D57 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D58 2.06933 0.00001 0.00015 -0.00025 -0.00009 2.06924 D59 2.10462 -0.00005 -0.00007 -0.00028 -0.00035 2.10427 D60 -2.06936 -0.00001 -0.00015 0.00028 0.00013 -2.06923 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D63 2.11869 0.00011 -0.00021 0.00143 0.00122 2.11991 D64 -2.14154 0.00023 0.00005 0.00252 0.00257 -2.13896 D65 -2.11871 -0.00010 0.00021 -0.00139 -0.00118 -2.11989 D66 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D67 2.02294 0.00013 0.00026 0.00111 0.00138 2.02432 D68 2.14154 -0.00023 -0.00005 -0.00250 -0.00255 2.13899 D69 -2.02295 -0.00013 -0.00026 -0.00109 -0.00135 -2.02430 D70 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 D71 1.85756 -0.00004 -0.00003 0.00189 0.00186 1.85942 D72 -2.31325 -0.00002 -0.00003 0.00223 0.00220 -2.31104 D73 -0.23314 0.00004 -0.00004 0.00328 0.00324 -0.22990 D74 -1.85756 0.00004 0.00003 -0.00191 -0.00188 -1.85944 D75 0.23313 -0.00004 0.00004 -0.00329 -0.00324 0.22988 D76 2.31324 0.00002 0.00003 -0.00224 -0.00222 2.31102 D77 0.38943 -0.00005 0.00010 -0.00553 -0.00543 0.38400 D78 2.44923 -0.00016 0.00039 -0.00674 -0.00635 2.44288 D79 -1.72389 -0.00001 -0.00013 -0.00563 -0.00576 -1.72965 D80 -0.38942 0.00005 -0.00010 0.00553 0.00543 -0.38399 D81 -2.44923 0.00016 -0.00039 0.00674 0.00636 -2.44288 D82 1.72392 0.00001 0.00013 0.00562 0.00575 1.72967 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005778 0.001800 NO RMS Displacement 0.001256 0.001200 NO Predicted change in Energy=-5.012450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995052 0.852433 0.017669 2 6 0 0.890038 0.227155 -1.353932 3 6 0 0.890321 2.816487 -1.353947 4 6 0 0.995202 2.191203 0.017661 5 1 0 1.063713 0.244359 0.915630 6 1 0 1.064042 2.799272 0.915611 7 6 0 -0.416436 0.743896 -2.026200 8 1 0 -0.481749 0.353607 -3.049804 9 1 0 -1.280929 0.352446 -1.481679 10 6 0 -0.416269 2.300023 -2.026204 11 1 0 -0.481505 2.690318 -3.049809 12 1 0 -1.280677 2.691659 -1.481681 13 1 0 0.909368 3.909737 -1.319655 14 1 0 0.908843 -0.866099 -1.319626 15 6 0 2.057112 2.298655 -2.231749 16 1 0 1.959802 2.709758 -3.244210 17 6 0 2.056950 0.744722 -2.231732 18 1 0 1.959564 0.333621 -3.244187 19 8 0 3.347216 2.664858 -1.749627 20 8 0 3.346968 0.378254 -1.749587 21 6 0 3.964103 1.521500 -1.193343 22 1 0 5.025083 1.521379 -1.471433 23 1 0 3.862085 1.521525 -0.098131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511055 0.000000 3 C 2.397875 2.589332 0.000000 4 C 1.338770 2.397876 1.511055 0.000000 5 H 1.086647 2.276262 3.434659 2.145051 0.000000 6 H 2.145051 3.434660 2.276262 1.086647 2.554913 7 C 2.486258 1.557510 2.540702 2.874854 3.330877 8 H 3.440808 2.184896 3.290027 3.868782 4.257353 9 H 2.770942 2.178328 3.286660 3.287828 3.355014 10 C 2.874849 2.540702 1.557511 2.486257 3.882072 11 H 3.868781 3.290031 2.184896 3.440807 4.908678 12 H 3.287818 3.286655 2.178332 2.770940 4.151209 13 H 3.338096 3.682792 1.093953 2.179252 4.295965 14 H 2.179252 1.093953 3.682792 3.338096 2.500694 15 C 2.877396 2.534509 1.549222 2.489788 3.887540 16 H 3.875597 3.298615 2.174460 3.440807 4.917869 17 C 2.489785 1.549223 2.534510 2.877392 3.338079 18 H 3.440806 2.174462 3.298622 3.875597 4.256124 19 O 3.455559 3.483775 2.493168 2.979870 4.263425 20 O 2.979857 2.493167 3.483766 3.455540 3.512060 21 C 3.275585 3.339310 3.339299 3.275577 3.806720 22 H 4.348110 4.334445 4.334439 4.348104 4.798052 23 H 2.946349 3.476420 3.476404 2.946336 3.238789 6 7 8 9 10 6 H 0.000000 7 C 3.882092 0.000000 8 H 4.908692 1.097431 0.000000 9 H 4.151246 1.094114 1.760030 0.000000 10 C 3.330892 1.556127 2.200131 2.199363 0.000000 11 H 4.257363 2.200130 2.336711 2.926390 1.097431 12 H 3.355041 2.199362 2.926393 2.339212 1.094114 13 H 2.500694 3.504213 4.192216 4.180666 2.201750 14 H 4.295965 2.201747 2.532774 2.511217 3.504211 15 C 3.338065 2.928816 3.301249 3.936096 2.481908 16 H 4.256114 3.315820 3.398590 4.377873 2.701321 17 C 3.887520 2.481911 2.695776 3.443529 2.928825 18 H 4.917856 2.701331 2.449121 3.688845 3.315841 19 O 3.512042 4.234579 4.657608 5.180614 3.791229 20 O 4.263374 3.791229 4.043544 4.635717 4.234580 21 C 3.806670 4.526305 4.957420 5.381466 4.526302 22 H 4.798003 5.524705 5.846379 6.413446 5.524705 23 H 3.238728 4.756879 5.380084 5.452664 4.756873 11 12 13 14 15 11 H 0.000000 12 H 1.760029 0.000000 13 H 2.532774 2.511228 0.000000 14 H 4.192219 4.180657 4.775835 0.000000 15 C 2.695775 3.443529 2.178259 3.488002 0.000000 16 H 2.449112 3.688840 2.499454 4.194674 1.097065 17 C 3.301265 3.936102 3.488000 2.178263 1.553933 18 H 3.398621 4.377891 4.194679 2.499455 2.212669 19 O 4.043541 4.635721 2.770866 4.312565 1.425101 20 O 4.657621 5.180610 4.312552 2.770873 2.363080 21 C 4.957422 5.381461 3.879566 3.879586 2.306267 22 H 5.846384 6.413444 4.760924 4.760937 3.160868 23 H 5.380080 5.452653 3.989262 3.989290 2.900721 16 17 18 19 20 16 H 0.000000 17 C 2.212672 0.000000 18 H 2.376136 1.097065 0.000000 19 O 2.039782 2.363077 3.097410 0.000000 20 O 3.097424 1.425100 2.039782 2.286604 0.000000 21 C 3.104067 2.306267 3.104060 1.413247 1.413249 22 H 3.735094 3.160864 3.735081 2.049433 2.049432 23 H 3.863728 2.900722 3.863724 2.073581 2.073577 21 22 23 21 C 0.000000 22 H 1.096819 0.000000 23 H 1.099953 1.799589 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 -0.633731 -0.669399 1.480108 2 6 0 -0.730907 -1.294666 0.107925 3 6 0 -0.730897 1.294665 0.107951 4 6 0 -0.633722 0.669370 1.480121 5 1 0 -0.570095 -1.277480 2.378434 6 1 0 -0.570034 1.277433 2.378456 7 6 0 -2.033605 -0.778052 -0.571727 8 1 0 -2.093078 -1.168331 -1.595690 9 1 0 -2.901128 -1.169601 -0.032118 10 6 0 -2.033602 0.778075 -0.571705 11 1 0 -2.093080 1.168380 -1.595658 12 1 0 -2.901123 1.169611 -0.032083 13 1 0 -0.712158 2.387917 0.142367 14 1 0 -0.712182 -2.387918 0.142320 15 6 0 0.440904 0.776970 -0.763234 16 1 0 0.349288 1.188079 -1.776224 17 6 0 0.440905 -0.776963 -0.763242 18 1 0 0.349300 -1.188058 -1.776239 19 8 0 1.728217 1.143301 -0.273805 20 8 0 1.728210 -1.143303 -0.273802 21 6 0 2.342062 -0.000001 0.285947 22 1 0 3.404601 -0.000006 0.013872 23 1 0 2.233842 -0.000004 1.380563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400948 1.1622008 1.0594384 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 674.9019369289 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000433 0.000006 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585707262 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 0.000022743 0.000094795 0.000004121 2 6 -0.000077230 -0.000026284 -0.000000204 3 6 -0.000077028 0.000026376 -0.000000204 4 6 0.000025787 -0.000094923 0.000003762 5 1 0.000013286 -0.000044171 -0.000011754 6 1 0.000010769 0.000044190 -0.000011508 7 6 0.000059418 0.000033593 0.000040033 8 1 -0.000010043 -0.000025421 0.000014189 9 1 0.000006799 -0.000023094 -0.000016446 10 6 0.000059415 -0.000033678 0.000039646 11 1 -0.000010029 0.000025598 0.000014065 12 1 0.000007106 0.000023254 -0.000016211 13 1 0.000004074 -0.000022436 -0.000017139 14 1 0.000004443 0.000022428 -0.000017157 15 6 -0.000021337 -0.000050895 -0.000166784 16 1 0.000001733 -0.000042824 0.000021936 17 6 -0.000023132 0.000050349 -0.000167398 18 1 0.000001492 0.000042561 0.000021888 19 8 -0.000129225 0.000130291 0.000147091 20 8 -0.000129111 -0.000129433 0.000146902 21 6 0.000415278 -0.000001131 0.000183682 22 1 -0.000081607 0.000000322 -0.000078034 23 1 -0.000073601 0.000000533 -0.000134478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415278 RMS 0.000082885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132752 RMS 0.000032434 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= -6.29D-06 DEPred=-5.01D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4514D-02 Trust test= 1.25D+00 RLast= 1.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00725 0.01163 0.01620 Eigenvalues --- 0.01838 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04615 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05471 0.06535 0.06678 Eigenvalues --- 0.07457 0.07566 0.07740 0.07887 0.08383 Eigenvalues --- 0.08480 0.08779 0.09211 0.10140 0.10349 Eigenvalues --- 0.11746 0.12151 0.12552 0.15294 0.16000 Eigenvalues --- 0.16852 0.18523 0.21828 0.23907 0.24232 Eigenvalues --- 0.25541 0.25939 0.27250 0.28067 0.28830 Eigenvalues --- 0.29992 0.32698 0.32903 0.33018 0.33083 Eigenvalues --- 0.33194 0.33199 0.33360 0.33378 0.33874 Eigenvalues --- 0.34487 0.35557 0.35923 0.36214 0.37129 Eigenvalues --- 0.39081 0.39435 0.52154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.37503704D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39759 -0.35799 -0.06259 0.02299 Iteration 1 RMS(Cart)= 0.00121077 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.94327 -0.00007 -0.00004 -0.00031 -0.00036 2.94291 R5 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R6 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92780 R7 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85528 R8 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R9 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R10 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R11 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R13 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R14 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R15 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R16 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R17 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R18 2.93651 -0.00006 0.00076 -0.00056 0.00021 2.93671 R19 2.69305 0.00005 -0.00031 0.00003 -0.00028 2.69277 R20 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R21 2.69305 0.00005 -0.00031 0.00003 -0.00028 2.69277 R22 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R23 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A3 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A4 1.88894 0.00001 0.00022 0.00015 0.00038 1.88932 A5 1.96479 0.00001 0.00006 0.00014 0.00019 1.96498 A6 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A7 1.93855 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A8 1.85086 0.00002 0.00010 0.00017 0.00027 1.85113 A9 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A10 1.88894 0.00001 0.00023 0.00015 0.00038 1.88931 A11 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A12 1.90046 -0.00003 -0.00030 -0.00032 -0.00061 1.89985 A13 1.93855 0.00000 -0.00002 -0.00002 -0.00004 1.93851 A14 1.85086 0.00002 0.00010 0.00017 0.00027 1.85113 A15 1.91632 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A16 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A17 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A18 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A19 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A20 1.90632 -0.00001 -0.00001 -0.00008 -0.00008 1.90624 A21 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A22 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A23 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A24 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A25 1.90888 0.00000 0.00007 -0.00001 0.00006 1.90895 A26 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A27 1.90632 -0.00001 -0.00001 -0.00009 -0.00009 1.90623 A28 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A29 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A30 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A31 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A32 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A33 1.98693 -0.00007 -0.00070 -0.00047 -0.00117 1.98575 A34 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95483 A35 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A36 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A37 1.91152 0.00000 -0.00015 0.00007 -0.00007 1.91144 A38 1.90801 0.00003 0.00047 0.00003 0.00049 1.90850 A39 1.98692 -0.00007 -0.00070 -0.00047 -0.00118 1.98575 A40 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A41 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87153 0.00003 0.00003 0.00059 0.00062 1.87216 A43 1.89698 0.00001 0.00049 0.00059 0.00107 1.89804 A44 1.89697 0.00001 0.00049 0.00059 0.00107 1.89805 A45 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A46 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A47 1.92989 -0.00004 -0.00012 -0.00061 -0.00073 1.92916 A48 1.89919 0.00002 -0.00041 0.00049 0.00008 1.89927 A49 1.92988 -0.00004 -0.00012 -0.00060 -0.00071 1.92916 A50 1.92002 0.00009 0.00091 0.00018 0.00109 1.92111 D1 -1.00832 0.00001 0.00027 0.00010 0.00037 -1.00795 D2 3.12550 0.00000 0.00009 -0.00008 0.00001 3.12551 D3 0.99621 0.00002 0.00036 0.00021 0.00057 0.99678 D4 2.13330 0.00001 0.00033 0.00065 0.00098 2.13428 D5 -0.01607 0.00000 0.00015 0.00047 0.00062 -0.01545 D6 -2.14535 0.00002 0.00042 0.00076 0.00118 -2.14418 D7 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 D8 -3.14152 0.00000 0.00003 0.00056 0.00058 -3.14093 D9 3.14157 0.00000 -0.00003 -0.00060 -0.00063 3.14094 D10 0.00005 0.00000 -0.00003 -0.00001 -0.00004 0.00001 D11 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D12 -1.16773 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D13 0.95501 -0.00001 -0.00027 -0.00003 -0.00029 0.95472 D14 -1.03968 0.00002 0.00018 0.00028 0.00045 -1.03922 D15 0.99745 -0.00001 0.00007 -0.00005 0.00001 0.99747 D16 3.12019 0.00001 -0.00005 0.00024 0.00019 3.12038 D17 1.04147 0.00002 0.00014 0.00022 0.00036 1.04183 D18 3.07860 0.00000 0.00003 -0.00011 -0.00008 3.07852 D19 -1.08184 0.00001 -0.00009 0.00018 0.00009 -1.08175 D20 -0.94551 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D21 -3.09342 -0.00001 -0.00083 0.00018 -0.00064 -3.09407 D22 1.09752 -0.00002 -0.00074 -0.00028 -0.00102 1.09651 D23 1.08358 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D24 -1.06433 0.00000 -0.00066 0.00030 -0.00036 -1.06470 D25 3.12661 -0.00001 -0.00056 -0.00017 -0.00073 3.12588 D26 -3.10391 -0.00001 -0.00006 -0.00011 -0.00017 -3.10408 D27 1.03136 0.00000 -0.00065 0.00030 -0.00035 1.03101 D28 -1.06088 0.00000 -0.00056 -0.00016 -0.00072 -1.06161 D29 1.00831 -0.00001 -0.00031 -0.00005 -0.00036 1.00795 D30 -2.13335 0.00000 -0.00031 -0.00062 -0.00094 -2.13428 D31 -3.12550 0.00000 -0.00013 0.00012 -0.00002 -3.12552 D32 0.01602 0.00000 -0.00014 -0.00045 -0.00059 0.01543 D33 -0.99622 -0.00002 -0.00040 -0.00016 -0.00056 -0.99678 D34 2.14531 -0.00002 -0.00040 -0.00073 -0.00114 2.14417 D35 -0.95502 0.00001 0.00026 0.00004 0.00030 -0.95472 D36 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D37 1.16772 0.00002 0.00015 0.00033 0.00048 1.16820 D38 -3.12020 -0.00001 0.00005 -0.00022 -0.00018 -3.12038 D39 1.03967 -0.00002 -0.00018 -0.00027 -0.00045 1.03922 D40 -0.99746 0.00001 -0.00007 0.00006 0.00000 -0.99747 D41 1.08184 -0.00001 0.00008 -0.00017 -0.00009 1.08175 D42 -1.04148 -0.00002 -0.00014 -0.00021 -0.00036 -1.04183 D43 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D44 3.09341 0.00001 0.00083 -0.00018 0.00065 3.09406 D45 0.94549 0.00002 0.00023 0.00024 0.00047 0.94596 D46 -1.09754 0.00002 0.00074 0.00028 0.00102 -1.09651 D47 1.06432 0.00000 0.00065 -0.00029 0.00037 1.06469 D48 -1.08360 0.00001 0.00006 0.00013 0.00019 -1.08341 D49 -3.12662 0.00001 0.00057 0.00017 0.00074 -3.12588 D50 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03101 D51 3.10389 0.00001 0.00006 0.00013 0.00018 3.10408 D52 1.06087 0.00000 0.00056 0.00017 0.00073 1.06160 D53 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 D54 2.10970 0.00000 0.00029 -0.00023 0.00006 2.10976 D55 -2.10426 0.00000 0.00005 -0.00008 -0.00003 -2.10429 D56 -2.10968 0.00000 -0.00028 0.00021 -0.00007 -2.10976 D57 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 D58 2.06924 0.00000 -0.00024 0.00014 -0.00010 2.06914 D59 2.10427 0.00000 -0.00004 0.00006 0.00003 2.10430 D60 -2.06923 0.00000 0.00025 -0.00015 0.00010 -2.06913 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D63 2.11991 0.00002 0.00070 -0.00018 0.00052 2.12043 D64 -2.13896 0.00006 0.00090 0.00042 0.00133 -2.13764 D65 -2.11989 -0.00002 -0.00069 0.00016 -0.00053 -2.12042 D66 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D67 2.02432 0.00004 0.00021 0.00059 0.00080 2.02512 D68 2.13899 -0.00006 -0.00090 -0.00044 -0.00134 2.13765 D69 -2.02430 -0.00004 -0.00020 -0.00061 -0.00081 -2.02511 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D71 1.85942 0.00002 0.00093 0.00204 0.00298 1.86240 D72 -2.31104 0.00003 0.00111 0.00219 0.00330 -2.30774 D73 -0.22990 0.00003 0.00149 0.00211 0.00361 -0.22630 D74 -1.85944 -0.00002 -0.00094 -0.00203 -0.00297 -1.86241 D75 0.22988 -0.00003 -0.00149 -0.00210 -0.00360 0.22629 D76 2.31102 -0.00003 -0.00111 -0.00218 -0.00329 2.30773 D77 0.38400 -0.00007 -0.00255 -0.00363 -0.00618 0.37782 D78 2.44288 -0.00007 -0.00320 -0.00273 -0.00593 2.43695 D79 -1.72965 0.00003 -0.00241 -0.00258 -0.00499 -1.73464 D80 -0.38399 0.00007 0.00255 0.00362 0.00617 -0.37782 D81 -2.44288 0.00007 0.00320 0.00273 0.00593 -2.43694 D82 1.72967 -0.00003 0.00241 0.00257 0.00498 1.73464 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008237 0.001800 NO RMS Displacement 0.001210 0.001200 NO Predicted change in Energy=-1.512932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994718 0.852420 0.017461 2 6 0 0.889312 0.227179 -1.354009 3 6 0 0.889596 2.816464 -1.354026 4 6 0 0.994864 2.191217 0.017453 5 1 0 1.064196 0.244214 0.915240 6 1 0 1.064481 2.799419 0.915224 7 6 0 -0.416806 0.743946 -2.026509 8 1 0 -0.481928 0.353408 -3.050048 9 1 0 -1.281435 0.352326 -1.482243 10 6 0 -0.416636 2.299971 -2.026518 11 1 0 -0.481676 2.690512 -3.050061 12 1 0 -1.281178 2.691785 -1.482253 13 1 0 0.908619 3.909753 -1.319944 14 1 0 0.908103 -0.866114 -1.319914 15 6 0 2.056999 2.298711 -2.231243 16 1 0 1.960797 2.709745 -3.243854 17 6 0 2.056830 0.744668 -2.231231 18 1 0 1.960543 0.333638 -3.243836 19 8 0 3.345986 2.665127 -1.746738 20 8 0 3.345735 0.377984 -1.746711 21 6 0 3.965246 1.521494 -1.193080 22 1 0 5.025085 1.521378 -1.475427 23 1 0 3.866444 1.521521 -0.097700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510950 0.000000 3 C 2.397811 2.589286 0.000000 4 C 1.338798 2.397811 1.510950 0.000000 5 H 1.086623 2.276043 3.434607 2.145146 0.000000 6 H 2.145146 3.434607 2.276043 1.086623 2.555205 7 C 2.486359 1.557321 2.540522 2.874924 3.331215 8 H 3.440800 2.184669 3.290017 3.868852 4.257456 9 H 2.771296 2.178130 3.286608 3.288183 3.355831 10 C 2.874922 2.540519 1.557323 2.486358 3.882389 11 H 3.868851 3.290017 2.184670 3.440800 4.908941 12 H 3.288177 3.286603 2.178129 2.771291 4.152031 13 H 3.338166 3.682783 1.093986 2.179320 4.296095 14 H 2.179320 1.093986 3.682783 3.338166 2.500622 15 C 2.876955 2.534616 1.549325 2.489240 3.886768 16 H 3.875454 3.298898 2.174927 3.440642 4.917398 17 C 2.489238 1.549326 2.534612 2.876952 3.337073 18 H 3.440642 2.174929 3.298899 3.875454 4.255509 19 O 3.453515 3.483256 2.492183 2.977370 4.260694 20 O 2.977360 2.492182 3.483246 3.453503 3.508461 21 C 3.276752 3.341035 3.341028 3.276749 3.806907 22 H 4.349721 4.335240 4.335234 4.349719 4.799487 23 H 2.950893 3.480941 3.480928 2.950886 3.241937 6 7 8 9 10 6 H 0.000000 7 C 3.882393 0.000000 8 H 4.908944 1.097448 0.000000 9 H 4.152040 1.094155 1.759894 0.000000 10 C 3.331216 1.556025 2.200223 2.199417 0.000000 11 H 4.257457 2.200224 2.337104 2.926565 1.097448 12 H 3.355830 2.199416 2.926566 2.339459 1.094155 13 H 2.500622 3.504044 4.192192 4.180666 2.201578 14 H 4.296095 2.201580 2.532347 2.510981 3.504043 15 C 3.337072 2.928980 3.301635 3.936313 2.482093 16 H 4.255509 3.316518 3.399528 4.378672 2.702223 17 C 3.886764 2.482093 2.696078 3.443680 2.928977 18 H 4.917396 2.702227 2.450227 3.689714 3.316521 19 O 3.508467 4.234125 4.657852 5.179965 3.790639 20 O 4.260677 3.790637 4.043549 4.634793 4.234119 21 C 3.806898 4.527865 4.958841 5.383143 4.527862 22 H 4.799478 5.524696 5.845577 6.413963 5.524693 23 H 3.241919 4.761424 5.384160 5.457531 4.761418 11 12 13 14 15 11 H 0.000000 12 H 1.759894 0.000000 13 H 2.532345 2.510977 0.000000 14 H 4.192193 4.180664 4.775868 0.000000 15 C 2.696079 3.443678 2.178233 3.488065 0.000000 16 H 2.450224 3.689710 2.499705 4.194816 1.097081 17 C 3.301636 3.936309 3.488065 2.178232 1.554042 18 H 3.399535 4.378675 4.194819 2.499703 2.212727 19 O 4.043549 4.634793 2.769838 4.312206 1.424953 20 O 4.657851 5.179955 4.312199 2.769835 2.363219 21 C 4.958840 5.383137 3.881088 3.881093 2.307217 22 H 5.845575 6.413957 4.761701 4.761706 3.159910 23 H 5.384154 5.457519 3.993277 3.993293 2.903466 16 17 18 19 20 16 H 0.000000 17 C 2.212726 0.000000 18 H 2.376108 1.097081 0.000000 19 O 2.040122 2.363222 3.097837 0.000000 20 O 3.097838 1.424954 2.040124 2.287143 0.000000 21 C 3.104099 2.307220 3.104100 1.413477 1.413477 22 H 3.732213 3.159913 3.732212 2.049669 2.049673 23 H 3.865443 2.903473 3.865449 2.073171 2.073174 21 22 23 21 C 0.000000 22 H 1.096804 0.000000 23 H 1.099826 1.800161 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 -0.632565 -0.669406 1.479906 2 6 0 -0.731215 -1.294643 0.107931 3 6 0 -0.731205 1.294643 0.107943 4 6 0 -0.632561 0.669392 1.479913 5 1 0 -0.567402 -1.277614 2.378007 6 1 0 -0.567388 1.277591 2.378019 7 6 0 -2.034092 -0.778006 -0.570925 8 1 0 -2.094180 -1.168539 -1.594774 9 1 0 -2.901324 -1.169723 -0.030887 10 6 0 -2.034087 0.778019 -0.570917 11 1 0 -2.094175 1.168565 -1.594760 12 1 0 -2.901314 1.169736 -0.030870 13 1 0 -0.712464 2.387934 0.142129 14 1 0 -0.712475 -2.387934 0.142106 15 6 0 0.440518 0.777023 -0.763575 16 1 0 0.349211 1.188059 -1.776639 17 6 0 0.440513 -0.777020 -0.763580 18 1 0 0.349209 -1.188049 -1.776648 19 8 0 1.727087 1.143570 -0.272786 20 8 0 1.727078 -1.143573 -0.272784 21 6 0 2.343760 -0.000004 0.283874 22 1 0 3.404964 -0.000005 0.006699 23 1 0 2.239618 0.000001 1.378759 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404774 1.1623290 1.0593475 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 674.9089829405 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000236 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585709201 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 0.000013772 0.000121539 0.000036826 2 6 -0.000010633 -0.000040684 -0.000101283 3 6 -0.000011863 0.000040800 -0.000101147 4 6 0.000014636 -0.000121556 0.000036652 5 1 0.000004389 -0.000033497 0.000013944 6 1 0.000004091 0.000033508 0.000013985 7 6 -0.000019500 -0.000026085 0.000028025 8 1 -0.000002917 0.000002519 0.000007389 9 1 0.000014916 0.000007328 -0.000019080 10 6 -0.000019340 0.000026310 0.000028154 11 1 -0.000002945 -0.000002580 0.000007431 12 1 0.000014757 -0.000007255 -0.000019113 13 1 0.000003161 -0.000043088 0.000003974 14 1 0.000002847 0.000043047 0.000003988 15 6 -0.000045209 -0.000165601 -0.000033034 16 1 -0.000001617 -0.000025009 0.000025696 17 6 -0.000044538 0.000166136 -0.000032255 18 1 -0.000001436 0.000025083 0.000025769 19 8 0.000064789 0.000091493 0.000070484 20 8 0.000065699 -0.000092124 0.000070795 21 6 -0.000025873 0.000000625 -0.000003010 22 1 -0.000044516 -0.000000423 -0.000007939 23 1 0.000027330 -0.000000484 -0.000056252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166136 RMS 0.000050220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110495 RMS 0.000021192 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= -1.94D-06 DEPred=-1.51D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1361D-02 Trust test= 1.28D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04638 0.04843 0.04894 Eigenvalues --- 0.04943 0.05013 0.05514 0.06535 0.06885 Eigenvalues --- 0.07494 0.07567 0.07741 0.07923 0.08388 Eigenvalues --- 0.08444 0.08792 0.09267 0.10145 0.10579 Eigenvalues --- 0.11747 0.12150 0.12699 0.15076 0.16000 Eigenvalues --- 0.16847 0.18526 0.21786 0.24102 0.24231 Eigenvalues --- 0.25541 0.25930 0.27387 0.28067 0.28668 Eigenvalues --- 0.30309 0.32829 0.32903 0.33018 0.33152 Eigenvalues --- 0.33194 0.33210 0.33378 0.33383 0.33901 Eigenvalues --- 0.34222 0.35732 0.35936 0.36214 0.37021 Eigenvalues --- 0.39095 0.39571 0.52339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.55399806D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34664 -0.39926 0.04033 0.01219 0.00010 Iteration 1 RMS(Cart)= 0.00072154 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 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R7 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R8 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R13 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R14 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R15 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R16 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R17 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R18 2.93671 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R19 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R20 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R21 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R22 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00006 0.00010 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 2.16484 0.00002 0.00011 0.00007 0.00019 2.16503 A4 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A7 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A8 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A9 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A10 1.88931 0.00001 0.00010 0.00008 0.00017 1.88949 A11 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A12 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A13 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A14 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A15 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16484 0.00002 0.00011 0.00007 0.00019 2.16503 A18 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A19 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A20 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A21 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A22 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A23 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A24 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A26 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A27 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A28 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A29 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A32 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A33 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A34 1.95483 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A35 1.87215 0.00000 0.00016 -0.00002 0.00014 1.87229 A36 1.83096 0.00003 0.00008 0.00019 0.00026 1.83122 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A40 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A41 1.83096 0.00003 0.00007 0.00020 0.00027 1.83123 A42 1.87216 0.00000 0.00016 -0.00003 0.00014 1.87229 A43 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A50 1.92111 0.00000 0.00038 -0.00027 0.00012 1.92123 D1 -1.00795 -0.00001 0.00008 -0.00004 0.00003 -1.00792 D2 3.12551 0.00000 -0.00002 -0.00005 -0.00007 3.12544 D3 0.99678 0.00001 0.00015 0.00010 0.00026 0.99704 D4 2.13428 -0.00001 0.00027 -0.00001 0.00026 2.13454 D5 -0.01545 0.00000 0.00018 -0.00002 0.00016 -0.01529 D6 -2.14418 0.00001 0.00035 0.00014 0.00048 -2.14369 D7 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 D8 -3.14093 0.00000 0.00018 0.00003 0.00022 -3.14071 D9 3.14094 0.00000 -0.00021 -0.00001 -0.00022 3.14072 D10 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D11 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07827 D12 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D13 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95470 D14 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D15 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D16 3.12038 0.00001 0.00007 -0.00002 0.00005 3.12043 D17 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D18 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D19 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D20 -0.94596 -0.00002 -0.00014 -0.00016 -0.00029 -0.94626 D21 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D22 1.09651 0.00000 -0.00026 0.00006 -0.00020 1.09630 D23 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D24 -1.06470 0.00001 -0.00010 0.00004 -0.00006 -1.06475 D25 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D26 -3.10408 0.00000 -0.00005 0.00006 0.00001 -3.10406 D27 1.03101 0.00001 -0.00009 0.00016 0.00007 1.03108 D28 -1.06161 0.00002 -0.00017 0.00027 0.00010 -1.06150 D29 1.00795 0.00001 -0.00007 0.00002 -0.00005 1.00790 D30 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D31 -3.12552 0.00000 0.00002 0.00004 0.00006 -3.12546 D32 0.01543 0.00000 -0.00017 0.00002 -0.00014 0.01529 D33 -0.99678 -0.00001 -0.00015 -0.00013 -0.00028 -0.99705 D34 2.14417 -0.00001 -0.00033 -0.00014 -0.00047 2.14370 D35 -0.95472 -0.00001 0.00006 -0.00005 0.00001 -0.95471 D36 -3.07830 0.00000 -0.00003 0.00005 0.00002 -3.07828 D37 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16828 D38 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D39 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D40 -0.99747 0.00000 0.00001 0.00000 0.00002 -0.99745 D41 1.08175 -0.00002 -0.00005 -0.00011 -0.00016 1.08159 D42 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D43 -3.07852 -0.00001 0.00004 -0.00011 -0.00008 -3.07860 D44 3.09406 0.00001 0.00018 0.00005 0.00023 3.09430 D45 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D46 -1.09651 0.00000 0.00026 -0.00005 0.00021 -1.09630 D47 1.06469 -0.00001 0.00010 -0.00004 0.00006 1.06475 D48 -1.08341 0.00000 0.00006 0.00005 0.00012 -1.08329 D49 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D50 -1.03101 -0.00001 0.00009 -0.00017 -0.00008 -1.03108 D51 3.10408 0.00000 0.00005 -0.00007 -0.00002 3.10406 D52 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D53 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 D54 2.10976 -0.00001 0.00000 -0.00001 -0.00001 2.10975 D55 -2.10429 -0.00001 -0.00002 -0.00008 -0.00010 -2.10439 D56 -2.10976 0.00001 -0.00001 0.00002 0.00001 -2.10974 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D58 2.06914 0.00000 -0.00002 -0.00007 -0.00009 2.06905 D59 2.10430 0.00001 0.00001 0.00009 0.00011 2.10440 D60 -2.06913 0.00000 0.00002 0.00008 0.00010 -2.06904 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D63 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D64 -2.13764 0.00001 0.00036 -0.00002 0.00034 -2.13730 D65 -2.12042 0.00000 -0.00014 0.00006 -0.00008 -2.12050 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D67 2.02512 0.00001 0.00022 0.00004 0.00026 2.02538 D68 2.13765 -0.00001 -0.00036 0.00002 -0.00034 2.13731 D69 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86240 0.00002 0.00084 0.00091 0.00175 1.86415 D72 -2.30774 0.00001 0.00091 0.00081 0.00172 -2.30602 D73 -0.22630 0.00001 0.00098 0.00080 0.00178 -0.22451 D74 -1.86241 -0.00002 -0.00083 -0.00091 -0.00175 -1.86416 D75 0.22629 -0.00001 -0.00098 -0.00080 -0.00178 0.22450 D76 2.30773 -0.00001 -0.00090 -0.00081 -0.00172 2.30601 D77 0.37782 -0.00001 -0.00169 -0.00128 -0.00296 0.37486 D78 2.43695 -0.00001 -0.00159 -0.00148 -0.00307 2.43388 D79 -1.73464 -0.00003 -0.00125 -0.00186 -0.00312 -1.73776 D80 -0.37782 0.00001 0.00169 0.00128 0.00296 -0.37485 D81 -2.43694 0.00001 0.00159 0.00147 0.00307 -2.43388 D82 1.73464 0.00003 0.00125 0.00187 0.00312 1.73776 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005564 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.116757D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994401 0.852445 0.017507 2 6 0 0.888957 0.227267 -1.354068 3 6 0 0.889239 2.816378 -1.354085 4 6 0 0.994556 2.191194 0.017498 5 1 0 1.064095 0.244055 0.915177 6 1 0 1.064382 2.799581 0.915160 7 6 0 -0.417046 0.743969 -2.026720 8 1 0 -0.482025 0.353431 -3.050269 9 1 0 -1.281774 0.352317 -1.482671 10 6 0 -0.416878 2.299948 -2.026726 11 1 0 -0.481779 2.690490 -3.050279 12 1 0 -1.281520 2.691791 -1.482677 13 1 0 0.908324 3.909624 -1.320033 14 1 0 0.907808 -0.865983 -1.320001 15 6 0 2.057006 2.298594 -2.230788 16 1 0 1.961320 2.709498 -3.243475 17 6 0 2.056839 0.744787 -2.230774 18 1 0 1.961070 0.333887 -3.243455 19 8 0 3.345540 2.665381 -1.745316 20 8 0 3.345292 0.377730 -1.745290 21 6 0 3.965781 1.521493 -1.193137 22 1 0 5.024920 1.521375 -1.477922 23 1 0 3.869389 1.521516 -0.097625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555526 7 C 2.486526 1.557268 2.540413 2.875049 3.331434 8 H 3.440945 2.184630 3.289910 3.868961 4.257607 9 H 2.771577 2.178130 3.286553 3.288412 3.356263 10 C 2.875042 2.540410 1.557270 2.486529 3.882625 11 H 3.868957 3.289911 2.184631 3.440946 4.909136 12 H 3.288398 3.286547 2.178131 2.771577 4.152472 13 H 3.338078 3.682566 1.093943 2.179317 4.296141 14 H 2.179318 1.093943 3.682566 3.338078 2.500527 15 C 2.876683 2.534437 1.549318 2.489000 3.886399 16 H 3.875252 3.298680 2.174988 3.440525 4.917093 17 C 2.489002 1.549319 2.534434 2.876676 3.336657 18 H 3.440527 2.174989 3.298682 3.875249 4.255215 19 O 3.452844 3.483142 2.491842 2.976490 4.259816 20 O 2.976491 2.491842 3.483136 3.452830 3.507109 21 C 3.277557 3.341821 3.341817 3.277547 3.807442 22 H 4.350731 4.335464 4.335461 4.350721 4.800688 23 H 2.954059 3.483777 3.483770 2.954046 3.244587 6 7 8 9 10 6 H 0.000000 7 C 3.882632 0.000000 8 H 4.909139 1.097449 0.000000 9 H 4.152487 1.094137 1.759819 0.000000 10 C 3.331435 1.555979 2.200184 2.199388 0.000000 11 H 4.257607 2.200184 2.337059 2.926506 1.097449 12 H 3.356262 2.199388 2.926510 2.339474 1.094137 13 H 2.500527 3.503910 4.192051 4.180600 2.201507 14 H 4.296141 2.201507 2.532278 2.510974 3.503909 15 C 3.336656 2.929067 3.301800 3.936385 2.482286 16 H 4.255215 3.316688 3.399752 4.378857 2.702598 17 C 3.886393 2.482286 2.696398 3.443839 2.929067 18 H 4.917090 2.702600 2.450799 3.690086 3.316695 19 O 3.507110 4.234154 4.658140 5.179892 3.790584 20 O 4.259801 3.790583 4.043750 4.634583 4.234153 21 C 3.807432 4.528639 4.959464 5.384017 4.528639 22 H 4.800678 5.524539 5.844896 6.414134 5.524539 23 H 3.244572 4.764400 5.386774 5.460756 4.764397 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 H 2.532276 2.510973 0.000000 14 H 4.192054 4.180595 4.775607 0.000000 15 C 2.696401 3.443839 2.178156 3.487798 0.000000 16 H 2.450799 3.690086 2.499746 4.194485 1.097057 17 C 3.301807 3.936383 3.487797 2.178155 1.553806 18 H 3.399766 4.378863 4.194487 2.499744 2.212413 19 O 4.043752 4.634583 2.769301 4.312071 1.424969 20 O 4.658146 5.179887 4.312068 2.769300 2.363283 21 C 4.959468 5.384013 3.881664 3.881667 2.307386 22 H 5.844902 6.414132 4.761830 4.761830 3.159018 23 H 5.386773 5.460748 3.995654 3.995662 2.904990 16 17 18 19 20 16 H 0.000000 17 C 2.212413 0.000000 18 H 2.375611 1.097057 0.000000 19 O 2.040219 2.363281 3.097909 0.000000 20 O 3.097915 1.424969 2.040218 2.287650 0.000000 21 C 3.103725 2.307385 3.103720 1.413535 1.413532 22 H 3.730209 3.159016 3.730203 2.049529 2.049527 23 H 3.866316 2.904991 3.866314 2.073097 2.073095 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 -0.632225 -0.669380 1.479899 2 6 0 -0.731378 -1.294555 0.107853 3 6 0 -0.731371 1.294556 0.107863 4 6 0 -0.632213 0.669369 1.479903 5 1 0 -0.566540 -1.277772 2.377870 6 1 0 -0.566525 1.277754 2.377879 7 6 0 -2.034369 -0.777985 -0.570713 8 1 0 -2.094662 -1.168519 -1.594550 9 1 0 -2.901516 -1.169735 -0.030598 10 6 0 -2.034368 0.777994 -0.570703 11 1 0 -2.094665 1.168540 -1.594536 12 1 0 -2.901511 1.169739 -0.030579 13 1 0 -0.712558 2.387804 0.142012 14 1 0 -0.712564 -2.387804 0.141994 15 6 0 0.440417 0.776906 -0.763537 16 1 0 0.349283 1.187810 -1.776644 17 6 0 0.440415 -0.776901 -0.763539 18 1 0 0.349287 -1.187801 -1.776648 19 8 0 1.726696 1.143824 -0.272220 20 8 0 1.726691 -1.143826 -0.272218 21 6 0 2.344547 -0.000003 0.282757 22 1 0 3.404967 -0.000005 0.002781 23 1 0 2.243184 -0.000002 1.377820 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406870 1.1622977 1.0592409 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 674.9066385174 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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 0.000002524 0.000043922 0.000021221 2 6 0.000002305 -0.000024189 -0.000058844 3 6 0.000002030 0.000024192 -0.000058883 4 6 0.000000168 -0.000043974 0.000021441 5 1 0.000001044 -0.000011021 0.000005485 6 1 0.000001243 0.000011034 0.000005474 7 6 -0.000011921 -0.000031641 0.000011095 8 1 0.000003072 0.000002724 0.000004448 9 1 0.000009722 0.000003243 -0.000003681 10 6 -0.000011395 0.000031854 0.000011124 11 1 0.000003095 -0.000002630 0.000004483 12 1 0.000009754 -0.000003302 -0.000003644 13 1 0.000002493 -0.000015257 0.000005311 14 1 0.000002281 0.000015276 0.000005348 15 6 -0.000055806 -0.000082311 -0.000014288 16 1 -0.000008287 -0.000006966 0.000005152 17 6 -0.000055881 0.000081647 -0.000014222 18 1 -0.000008512 0.000006941 0.000005130 19 8 0.000045799 -0.000012124 0.000043986 20 8 0.000044871 0.000011704 0.000043473 21 6 -0.000004610 0.000000692 -0.000061627 22 1 0.000015825 0.000000111 0.000024687 23 1 0.000010186 0.000000075 -0.000002672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082311 RMS 0.000026908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066695 RMS 0.000011610 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= -4.01D-07 DEPred=-3.12D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.83D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01163 0.01621 Eigenvalues --- 0.01839 0.01963 0.03013 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05010 0.05546 0.06535 0.06879 Eigenvalues --- 0.07567 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08446 0.08786 0.09661 0.10147 0.10446 Eigenvalues --- 0.11750 0.12153 0.12470 0.14619 0.16000 Eigenvalues --- 0.16845 0.18528 0.20209 0.24230 0.24784 Eigenvalues --- 0.25541 0.25817 0.27423 0.28066 0.28576 Eigenvalues --- 0.30133 0.32886 0.32903 0.33018 0.33192 Eigenvalues --- 0.33194 0.33227 0.33337 0.33378 0.33904 Eigenvalues --- 0.34491 0.35078 0.35943 0.36214 0.36338 Eigenvalues --- 0.39102 0.39384 0.51249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.18877718D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12873 -0.02944 -0.18905 0.08393 0.00583 Iteration 1 RMS(Cart)= 0.00014587 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 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R5 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R6 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R14 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R15 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R16 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R17 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R18 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R19 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R20 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R21 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A5 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A7 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A9 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A10 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A11 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A12 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A13 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A14 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A15 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A16 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A20 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A21 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A22 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A23 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A24 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A25 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A27 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A28 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A29 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A32 1.91146 0.00001 0.00002 0.00004 0.00006 1.91152 A33 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A34 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A35 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A36 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83123 0.00000 0.00006 -0.00001 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -1.00792 -0.00001 -0.00004 0.00001 -0.00003 -1.00795 D2 3.12544 -0.00001 -0.00003 -0.00003 -0.00006 3.12539 D3 0.99704 -0.00001 0.00003 -0.00001 0.00002 0.99705 D4 2.13454 0.00000 0.00004 -0.00005 -0.00002 2.13452 D5 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D6 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D7 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D8 -3.14071 0.00000 0.00008 -0.00006 0.00002 -3.14069 D9 3.14072 0.00000 -0.00009 0.00006 -0.00003 3.14069 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 3.07827 0.00000 0.00004 -0.00003 0.00001 3.07828 D12 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D13 0.95470 0.00001 0.00005 -0.00001 0.00005 0.95475 D14 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D15 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D16 3.12043 0.00000 0.00003 -0.00002 0.00001 3.12045 D17 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D18 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D19 -1.08160 0.00001 0.00005 0.00005 0.00010 -1.08150 D20 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94631 D21 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D22 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D23 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D24 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06476 D25 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D26 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D27 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D28 -1.06150 0.00000 0.00009 0.00001 0.00010 -1.06141 D29 1.00790 0.00001 0.00005 0.00000 0.00005 1.00795 D30 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D31 -3.12546 0.00001 0.00004 0.00004 0.00008 -3.12538 D32 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D33 -0.99705 0.00001 -0.00002 0.00002 0.00000 -0.99705 D34 2.14370 0.00000 -0.00010 0.00006 -0.00003 2.14366 D35 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D36 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D37 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16826 D38 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D39 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D40 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D41 1.08159 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D42 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D43 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D44 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D45 0.94625 0.00000 0.00005 0.00001 0.00005 0.94630 D46 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D47 1.06475 0.00000 -0.00004 0.00004 0.00001 1.06475 D48 -1.08329 0.00000 0.00003 0.00002 0.00005 -1.08325 D49 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D50 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D51 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D52 1.06150 0.00000 -0.00008 -0.00001 -0.00010 1.06141 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10975 0.00000 -0.00004 -0.00001 -0.00004 2.10971 D55 -2.10439 0.00000 -0.00004 0.00003 -0.00002 -2.10441 D56 -2.10974 0.00000 0.00003 0.00000 0.00003 -2.10971 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06905 0.00000 -0.00001 0.00003 0.00002 2.06907 D59 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D60 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12051 0.00000 -0.00004 0.00000 -0.00004 2.12048 D64 -2.13730 0.00000 -0.00004 0.00010 0.00006 -2.13724 D65 -2.12050 0.00000 0.00003 0.00000 0.00003 -2.12047 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02538 0.00000 0.00000 0.00010 0.00009 2.02547 D68 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D69 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86415 0.00001 0.00031 0.00015 0.00046 1.86460 D72 -2.30602 0.00001 0.00029 0.00011 0.00040 -2.30562 D73 -0.22451 0.00000 0.00025 0.00016 0.00041 -0.22410 D74 -1.86416 -0.00001 -0.00030 -0.00014 -0.00045 -1.86461 D75 0.22450 0.00000 -0.00025 -0.00016 -0.00041 0.22410 D76 2.30601 -0.00001 -0.00029 -0.00010 -0.00039 2.30562 D77 0.37486 -0.00001 -0.00043 -0.00027 -0.00070 0.37416 D78 2.43388 0.00001 -0.00035 -0.00008 -0.00043 2.43345 D79 -1.73776 0.00000 -0.00030 -0.00028 -0.00058 -1.73834 D80 -0.37485 0.00001 0.00043 0.00027 0.00070 -0.37416 D81 -2.43388 -0.00001 0.00035 0.00008 0.00043 -2.43345 D82 1.73776 0.00000 0.00030 0.00028 0.00058 1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001203 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-4.982178D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5573 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0974 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0941 -DE/DX = 0.0 ! ! R14 R(7,10) 1.556 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0974 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0941 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,19) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,20) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.2597 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.8346 -DE/DX = 0.0 ! ! A7 A(7,2,14) 111.0691 -DE/DX = 0.0 ! ! A8 A(7,2,17) 106.0767 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.7825 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.2597 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,15) 108.8345 -DE/DX = 0.0 ! ! A13 A(10,3,13) 111.069 -DE/DX = 0.0 ! ! A14 A(10,3,15) 106.0767 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.7827 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4405 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.5384 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.2239 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.3727 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.8328 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.8463 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.98 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.3728 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.5384 -DE/DX = 0.0 ! ! A27 A(3,10,12) 109.2238 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.8462 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.98 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.8328 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.3556 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5187 -DE/DX = 0.0 ! ! A33 A(3,15,19) 113.7506 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9965 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.2744 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9214 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5189 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.3556 -DE/DX = 0.0 ! ! A39 A(2,17,20) 113.7505 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9215 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.2743 -DE/DX = 0.0 ! ! A43 A(15,19,21) 108.7575 -DE/DX = 0.0 ! ! A44 A(17,20,21) 108.7575 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0348 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8076 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0784 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.7494 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.0746 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 57.126 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.2999 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -0.876 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -122.8246 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0007 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.9497 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.9499 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.3721 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.9377 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.7005 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.5407 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.1495 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.7877 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 59.7004 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 176.3906 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -61.9711 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -54.2165 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -177.2903 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 62.8135 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 62.0679 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -61.0059 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0979 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -177.8496 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 59.0765 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -60.8197 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.7484 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -122.2998 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.0757 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 0.8761 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -57.127 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 122.8248 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.7008 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.3723 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.9376 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.788 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.5405 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.1496 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 61.9708 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -59.7007 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -176.3908 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) 177.2901 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 54.2163 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -62.8135 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 61.0056 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -62.0681 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.098 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -59.0768 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 177.8495 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 60.8196 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0003 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 120.88 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.5727 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -120.8794 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0003 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 118.5476 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.5733 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -118.547 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0003 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0003 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 121.4964 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -122.4582 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -121.4958 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0003 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 116.0457 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 122.4588 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -116.0451 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0003 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 106.8079 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -132.1253 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -12.8636 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -106.8085 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 12.8632 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 132.1249 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 21.4777 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 139.4511 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -99.5661 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -21.4775 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -139.4509 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 99.5663 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994401 0.852445 0.017507 2 6 0 0.888957 0.227267 -1.354068 3 6 0 0.889239 2.816378 -1.354085 4 6 0 0.994556 2.191194 0.017498 5 1 0 1.064095 0.244055 0.915177 6 1 0 1.064382 2.799581 0.915160 7 6 0 -0.417046 0.743969 -2.026720 8 1 0 -0.482025 0.353431 -3.050269 9 1 0 -1.281774 0.352317 -1.482671 10 6 0 -0.416878 2.299948 -2.026726 11 1 0 -0.481779 2.690490 -3.050279 12 1 0 -1.281520 2.691791 -1.482677 13 1 0 0.908324 3.909624 -1.320033 14 1 0 0.907808 -0.865983 -1.320001 15 6 0 2.057006 2.298594 -2.230788 16 1 0 1.961320 2.709498 -3.243475 17 6 0 2.056839 0.744787 -2.230774 18 1 0 1.961070 0.333887 -3.243455 19 8 0 3.345540 2.665381 -1.745316 20 8 0 3.345292 0.377730 -1.745290 21 6 0 3.965781 1.521493 -1.193137 22 1 0 5.024920 1.521375 -1.477922 23 1 0 3.869389 1.521516 -0.097625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555526 7 C 2.486526 1.557268 2.540413 2.875049 3.331434 8 H 3.440945 2.184630 3.289910 3.868961 4.257607 9 H 2.771577 2.178130 3.286553 3.288412 3.356263 10 C 2.875042 2.540410 1.557270 2.486529 3.882625 11 H 3.868957 3.289911 2.184631 3.440946 4.909136 12 H 3.288398 3.286547 2.178131 2.771577 4.152472 13 H 3.338078 3.682566 1.093943 2.179317 4.296141 14 H 2.179318 1.093943 3.682566 3.338078 2.500527 15 C 2.876683 2.534437 1.549318 2.489000 3.886399 16 H 3.875252 3.298680 2.174988 3.440525 4.917093 17 C 2.489002 1.549319 2.534434 2.876676 3.336657 18 H 3.440527 2.174989 3.298682 3.875249 4.255215 19 O 3.452844 3.483142 2.491842 2.976490 4.259816 20 O 2.976491 2.491842 3.483136 3.452830 3.507109 21 C 3.277557 3.341821 3.341817 3.277547 3.807442 22 H 4.350731 4.335464 4.335461 4.350721 4.800688 23 H 2.954059 3.483777 3.483770 2.954046 3.244587 6 7 8 9 10 6 H 0.000000 7 C 3.882632 0.000000 8 H 4.909139 1.097449 0.000000 9 H 4.152487 1.094137 1.759819 0.000000 10 C 3.331435 1.555979 2.200184 2.199388 0.000000 11 H 4.257607 2.200184 2.337059 2.926506 1.097449 12 H 3.356262 2.199388 2.926510 2.339474 1.094137 13 H 2.500527 3.503910 4.192051 4.180600 2.201507 14 H 4.296141 2.201507 2.532278 2.510974 3.503909 15 C 3.336656 2.929067 3.301800 3.936385 2.482286 16 H 4.255215 3.316688 3.399752 4.378857 2.702598 17 C 3.886393 2.482286 2.696398 3.443839 2.929067 18 H 4.917090 2.702600 2.450799 3.690086 3.316695 19 O 3.507110 4.234154 4.658140 5.179892 3.790584 20 O 4.259801 3.790583 4.043750 4.634583 4.234153 21 C 3.807432 4.528639 4.959464 5.384017 4.528639 22 H 4.800678 5.524539 5.844896 6.414134 5.524539 23 H 3.244572 4.764400 5.386774 5.460756 4.764397 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 H 2.532276 2.510973 0.000000 14 H 4.192054 4.180595 4.775607 0.000000 15 C 2.696401 3.443839 2.178156 3.487798 0.000000 16 H 2.450799 3.690086 2.499746 4.194485 1.097057 17 C 3.301807 3.936383 3.487797 2.178155 1.553806 18 H 3.399766 4.378863 4.194487 2.499744 2.212413 19 O 4.043752 4.634583 2.769301 4.312071 1.424969 20 O 4.658146 5.179887 4.312068 2.769300 2.363283 21 C 4.959468 5.384013 3.881664 3.881667 2.307386 22 H 5.844902 6.414132 4.761830 4.761830 3.159018 23 H 5.386773 5.460748 3.995654 3.995662 2.904990 16 17 18 19 20 16 H 0.000000 17 C 2.212413 0.000000 18 H 2.375611 1.097057 0.000000 19 O 2.040219 2.363281 3.097909 0.000000 20 O 3.097915 1.424969 2.040218 2.287650 0.000000 21 C 3.103725 2.307385 3.103720 1.413535 1.413532 22 H 3.730209 3.159016 3.730203 2.049529 2.049527 23 H 3.866316 2.904991 3.866314 2.073097 2.073095 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 -0.632225 -0.669380 1.479899 2 6 0 -0.731378 -1.294555 0.107853 3 6 0 -0.731371 1.294556 0.107863 4 6 0 -0.632213 0.669369 1.479903 5 1 0 -0.566540 -1.277772 2.377870 6 1 0 -0.566525 1.277754 2.377879 7 6 0 -2.034369 -0.777985 -0.570713 8 1 0 -2.094662 -1.168519 -1.594550 9 1 0 -2.901516 -1.169735 -0.030598 10 6 0 -2.034368 0.777994 -0.570703 11 1 0 -2.094665 1.168540 -1.594536 12 1 0 -2.901511 1.169739 -0.030579 13 1 0 -0.712558 2.387804 0.142012 14 1 0 -0.712564 -2.387804 0.141994 15 6 0 0.440417 0.776906 -0.763537 16 1 0 0.349283 1.187810 -1.776644 17 6 0 0.440415 -0.776901 -0.763539 18 1 0 0.349287 -1.187801 -1.776648 19 8 0 1.726696 1.143824 -0.272220 20 8 0 1.726691 -1.143826 -0.272218 21 6 0 2.344547 -0.000003 0.282757 22 1 0 3.404967 -0.000005 0.002781 23 1 0 2.243184 -0.000002 1.377820 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406870 1.1622977 1.0592409 ********************************************************************** 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 1.47962 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 2.28207 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 -- 2.81970 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 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 4 2PY -0.00001 -0.00004 -0.00003 -0.00007 -0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00008 0.00025 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-0.032473 -0.030269 8 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 9 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 10 C 0.351543 -0.032473 -0.030269 5.111681 0.360620 0.367222 11 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 12 H -0.030269 0.004279 -0.009863 0.367222 -0.036783 0.583397 13 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 14 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 15 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 16 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 17 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 18 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 13 14 15 16 17 18 1 C 0.006232 -0.036686 -0.028432 0.000872 -0.026687 0.005960 2 C 0.000148 0.369219 -0.048107 0.002838 0.343219 -0.064674 3 C 0.369219 0.000148 0.343218 -0.064674 -0.048107 0.002838 4 C -0.036686 0.006232 -0.026687 0.005960 -0.028431 0.000872 5 H -0.000137 -0.005661 0.000063 0.000019 0.002309 -0.000173 6 H -0.005661 -0.000137 0.002309 -0.000173 0.000063 0.000019 7 C 0.005288 -0.036562 -0.016249 0.000491 -0.033795 0.000160 8 H -0.000157 -0.001858 0.001435 -0.000441 -0.005205 0.006535 9 H -0.000133 -0.002562 0.000220 0.000020 0.003783 -0.000230 10 C -0.036562 0.005288 -0.033795 0.000160 -0.016249 0.000491 11 H -0.001858 -0.000157 -0.005205 0.006535 0.001435 -0.000441 12 H -0.002562 -0.000133 0.003783 -0.000230 0.000220 0.000020 13 H 0.606830 0.000001 -0.037270 -0.003932 0.005480 -0.000193 14 H 0.000001 0.606830 0.005480 -0.000193 -0.037270 -0.003932 15 C -0.037270 0.005480 4.892629 0.365725 0.331143 -0.034798 16 H -0.003932 -0.000193 0.365725 0.627300 -0.034798 -0.005568 17 C 0.005480 -0.037270 0.331143 -0.034798 4.892630 0.365725 18 H -0.000193 -0.003932 -0.034798 -0.005568 0.365725 0.627300 19 O 0.000432 -0.000065 0.246286 -0.041649 -0.036361 0.002296 20 O -0.000065 0.000432 -0.036360 0.002296 0.246286 -0.041649 21 C -0.000365 -0.000365 -0.059601 0.006309 -0.059602 0.006309 22 H -0.000004 -0.000004 0.003252 0.000260 0.003252 0.000260 23 H 0.000090 0.000090 0.001235 -0.000527 0.001235 -0.000527 19 20 21 22 23 1 C -0.000935 0.005344 0.001171 0.000368 0.001422 2 C 0.000024 -0.049862 0.000408 -0.000444 0.002649 3 C -0.049862 0.000023 0.000408 -0.000444 0.002649 4 C 0.005344 -0.000935 0.001171 0.000368 0.001422 5 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 6 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 7 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 8 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 9 H 0.000001 -0.000061 0.000002 0.000000 0.000001 10 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 11 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 12 H -0.000061 0.000001 0.000002 0.000000 0.000001 13 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 14 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 15 C 0.246286 -0.036360 -0.059601 0.003252 0.001235 16 H -0.041649 0.002296 0.006309 0.000260 -0.000527 17 C -0.036361 0.246286 -0.059602 0.003252 0.001235 18 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 19 O 8.247638 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247638 0.264798 -0.034085 -0.049626 21 C 0.264797 0.264798 4.639605 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627351 -0.069858 23 H -0.049626 -0.049626 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113997 2 C -0.147984 3 C -0.147984 4 C -0.113998 5 H 0.131078 6 H 0.131078 7 C -0.276459 8 H 0.135870 9 H 0.146875 10 C -0.276459 11 H 0.135870 12 H 0.146875 13 H 0.131865 14 H 0.131865 15 C 0.129724 16 H 0.133402 17 C 0.129723 18 H 0.133402 19 O -0.508716 20 O -0.508716 21 C 0.211412 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017081 2 C -0.016118 3 C -0.016118 4 C 0.017080 7 C 0.006286 10 C 0.006286 15 C 0.263126 17 C 0.263125 19 O -0.508716 20 O -0.508716 21 C 0.476685 Electronic spatial extent (au): = 1343.1036 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= -65.8811 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= -6.8157 XXY= -0.0001 XXZ= 3.2842 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7023 YYYY= -445.6100 ZZZZ= -349.6683 XXXY= -0.0002 XXXZ= 5.4139 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066385174D+02 E-N=-2.515053807386D+03 KE= 4.960199757681D+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 2.271090 13 O -0.988643 2.734629 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 1.188453 25 O -0.482779 1.455074 26 O -0.463443 1.149505 27 O -0.438168 1.470879 28 O -0.425411 1.185420 29 O -0.410118 1.247951 30 O -0.400080 1.349451 31 O -0.392427 1.552673 32 O -0.380534 1.272572 33 O -0.377141 1.418579 34 O -0.348714 1.567189 35 O -0.344940 1.574100 36 O -0.325571 2.237084 37 O -0.309059 1.459703 38 O -0.302317 1.580023 39 O -0.261941 1.612207 40 O -0.257652 2.138169 41 O -0.232181 1.732965 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288848 45 V 0.116761 0.925706 46 V 0.126804 1.647526 47 V 0.139418 1.036994 48 V 0.145294 1.227534 49 V 0.145501 1.326056 50 V 0.161939 1.279272 51 V 0.163583 1.437118 52 V 0.165199 1.462193 53 V 0.184129 1.231466 54 V 0.185444 1.244471 55 V 0.195132 1.330528 56 V 0.206792 1.720938 57 V 0.211609 1.642409 58 V 0.224739 1.678890 59 V 0.228396 1.345008 60 V 0.238405 2.262708 61 V 0.239834 1.342936 62 V 0.256816 1.671845 63 V 0.284356 1.908817 64 V 0.316901 2.134024 65 V 0.344926 1.940993 66 V 0.412314 2.084146 67 V 0.414580 2.306832 68 V 0.482693 1.591793 69 V 0.507010 2.120539 70 V 0.527164 1.955137 71 V 0.535601 1.884549 72 V 0.540798 2.627001 73 V 0.559943 2.117033 74 V 0.564685 2.336908 75 V 0.581442 1.864691 76 V 0.596312 2.428201 77 V 0.607634 2.275309 78 V 0.616797 2.488708 79 V 0.637086 2.072865 80 V 0.639006 2.727388 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258096 84 V 0.708335 2.306679 85 V 0.730287 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417480 88 V 0.802983 2.483150 89 V 0.817738 2.356044 90 V 0.825673 2.815878 91 V 0.838850 2.570428 92 V 0.841881 2.706109 93 V 0.854249 2.520567 94 V 0.856024 2.398308 95 V 0.857284 2.699940 96 V 0.876614 2.743623 97 V 0.888611 2.396610 98 V 0.889500 2.818867 99 V 0.899358 2.612436 100 V 0.919023 2.545506 101 V 0.931548 2.697232 102 V 0.948392 2.792774 103 V 0.962358 2.762708 104 V 0.964050 2.503740 105 V 0.977223 2.597607 106 V 1.008643 2.595915 107 V 1.070069 2.655764 108 V 1.107316 2.604106 109 V 1.108403 2.749575 110 V 1.147202 2.600382 111 V 1.178598 2.470604 112 V 1.195583 2.769833 113 V 1.215934 2.252885 114 V 1.272005 2.385672 115 V 1.284792 2.421369 116 V 1.300878 2.671127 117 V 1.385275 2.960367 118 V 1.393039 2.854087 119 V 1.479625 2.625836 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566465 2.836013 123 V 1.618788 2.806168 124 V 1.636166 2.820495 125 V 1.681341 2.894475 126 V 1.707063 3.007275 127 V 1.707863 2.953001 128 V 1.712531 3.023378 129 V 1.746573 3.099278 130 V 1.749884 3.004564 131 V 1.761733 3.038214 132 V 1.798944 3.075329 133 V 1.834618 3.160423 134 V 1.851491 3.053067 135 V 1.865302 3.147534 136 V 1.878027 3.566522 137 V 1.928308 3.416688 138 V 1.957435 3.268097 139 V 1.959291 3.421989 140 V 1.999321 3.447029 141 V 2.013071 3.952875 142 V 2.026601 3.614265 143 V 2.043208 3.410276 144 V 2.045764 3.629245 145 V 2.059921 3.704474 146 V 2.110503 3.472698 147 V 2.117960 3.452020 148 V 2.137187 3.626204 149 V 2.218586 3.817090 150 V 2.222345 3.630896 151 V 2.245368 3.718356 152 V 2.250940 3.954318 153 V 2.282065 3.635578 154 V 2.285167 3.656072 155 V 2.310644 3.676160 156 V 2.364173 3.797311 157 V 2.417372 3.754904 158 V 2.420579 3.906937 159 V 2.446787 3.920772 160 V 2.454274 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967508 163 V 2.546863 4.033789 164 V 2.589886 4.107259 165 V 2.630360 4.334966 166 V 2.667283 4.166696 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205267 171 V 2.743157 4.380074 172 V 2.819705 4.336330 173 V 2.843540 4.520621 174 V 2.878589 4.677369 175 V 2.888331 4.567137 176 V 2.937284 4.677536 177 V 2.970389 4.504519 178 V 3.145814 5.105369 179 V 4.028667 10.807889 180 V 4.182259 10.211086 181 V 4.204137 10.679781 182 V 4.275298 10.184720 183 V 4.293749 10.399079 184 V 4.418464 10.691722 185 V 4.422060 10.511256 186 V 4.564749 10.565206 187 V 4.570098 10.684284 188 V 4.723816 11.154863 189 V 4.981175 11.893042 Total kinetic energy from orbitals= 4.960199757681D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RB3LYP|6-31G(d)|C9H12O2|EM2815|12- Mar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,0.9944010249,0. 8524454721,0.0175073107|C,0.8889567246,0.2272666205,-1.3540678416|C,0. 8892392373,2.816377705,-1.354085231|C,0.9945556718,2.1911944285,0.0174 976279|H,1.064095123,0.2440552791,0.9151774889|H,1.0643821692,2.799581 3936,0.9151596924|C,-0.4170456507,0.743968697,-2.0267198808|H,-0.48202 5046,0.3534310336,-3.050268832|H,-1.2817742383,0.3523169906,-1.4826711 432|C,-0.4168784843,2.2999480222,-2.0267263499|H,-0.4817791309,2.69049 00917,-3.050278602|H,-1.2815199345,2.6917907934,-1.4826767104|H,0.9083 239393,3.9096240483,-1.3200331085|H,0.907808326,-0.865983351,-1.320001 394|C,2.0570056645,2.2985937676,-2.2307877137|H,1.9613195962,2.7094975 655,-3.243474954|C,2.0568385351,0.7447873534,-2.2307739547|H,1.9610701 141,0.3338865311,-3.2434545575|O,3.345539869,2.6653805694,-1.745316252 5|O,3.345291983,0.3777301347,-1.7452901671|C,3.965781006,1.5214930521, -1.1931365731|H,5.0249202124,1.521374853,-1.4779218629|H,3.8693888581, 1.5215158085,-0.097624991||Version=EM64W-G09RevD.01|State=1-A|HF=-500. 5857096|RMSD=4.116e-009|RMSF=2.691e-005|Dipole=-0.659001,0.0000701,0.0 376671|Quadrupole=-0.6949814,-1.3340821,2.0290635,-0.0000635,1.4612495 ,-0.0001178|PG=C01 [X(C9H12O2)]||@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 26 minutes 34.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 15:55:57 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9944010249,0.8524454721,0.0175073107 C,0,0.8889567246,0.2272666205,-1.3540678416 C,0,0.8892392373,2.816377705,-1.354085231 C,0,0.9945556718,2.1911944285,0.0174976279 H,0,1.064095123,0.2440552791,0.9151774889 H,0,1.0643821692,2.7995813936,0.9151596924 C,0,-0.4170456507,0.743968697,-2.0267198808 H,0,-0.482025046,0.3534310336,-3.050268832 H,0,-1.2817742383,0.3523169906,-1.4826711432 C,0,-0.4168784843,2.2999480222,-2.0267263499 H,0,-0.4817791309,2.6904900917,-3.050278602 H,0,-1.2815199345,2.6917907934,-1.4826767104 H,0,0.9083239393,3.9096240483,-1.3200331085 H,0,0.907808326,-0.865983351,-1.320001394 C,0,2.0570056645,2.2985937676,-2.2307877137 H,0,1.9613195962,2.7094975655,-3.243474954 C,0,2.0568385351,0.7447873534,-2.2307739547 H,0,1.9610701141,0.3338865311,-3.2434545575 O,0,3.345539869,2.6653805694,-1.7453162525 O,0,3.345291983,0.3777301347,-1.7452901671 C,0,3.965781006,1.5214930521,-1.1931365731 H,0,5.0249202124,1.521374853,-1.4779218629 H,0,3.8693888581,1.5215158085,-0.097624991 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5573 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5493 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5573 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5493 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.556 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0974 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0971 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5538 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.425 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.425 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.2597 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 108.8346 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 111.0691 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 106.0767 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 109.7825 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 108.2597 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 108.8345 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 111.069 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 106.0767 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.7827 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4405 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0472 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5123 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.5384 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.2239 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.3727 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.8328 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.8463 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.98 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.5384 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.2238 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.8462 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.98 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.3556 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.5187 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 113.7506 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9965 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 107.2744 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.9214 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.5189 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.3556 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 113.7505 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.9215 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 108.7575 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 108.7575 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0348 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8076 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8076 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0784 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.7494 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.0746 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 57.126 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.2999 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -0.876 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -122.8246 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0007 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.9497 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.9499 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0005 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 176.3721 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -66.9377 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 54.7005 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -59.5407 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 57.1495 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 178.7877 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 59.7004 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 176.3906 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -61.9711 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -54.2165 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) -177.2903 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 62.8135 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 62.0679 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -61.0059 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 179.0979 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -177.8496 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 59.0765 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -60.8197 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.7484 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -122.2998 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -179.0757 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 0.8761 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -57.127 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 122.8248 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -54.7008 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -176.3723 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 66.9376 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -178.788 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 59.5405 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -57.1496 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 61.9708 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -59.7007 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -176.3908 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) 177.2901 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 54.2163 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -62.8135 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 61.0056 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -62.0681 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -179.098 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -59.0768 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 177.8495 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 60.8196 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0003 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 120.88 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.5727 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -120.8794 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0003 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 118.5476 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.5733 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -118.547 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0003 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0003 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 121.4964 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -122.4582 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -121.4958 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0003 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 116.0457 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 122.4588 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -116.0451 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0003 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 106.8079 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -132.1253 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -12.8636 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -106.8085 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 12.8632 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 132.1249 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 21.4777 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 139.4511 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -99.5661 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -21.4775 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -139.4509 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 99.5663 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 0.994401 0.852445 0.017507 2 6 0 0.888957 0.227267 -1.354068 3 6 0 0.889239 2.816378 -1.354085 4 6 0 0.994556 2.191194 0.017498 5 1 0 1.064095 0.244055 0.915177 6 1 0 1.064382 2.799581 0.915160 7 6 0 -0.417046 0.743969 -2.026720 8 1 0 -0.482025 0.353431 -3.050269 9 1 0 -1.281774 0.352317 -1.482671 10 6 0 -0.416878 2.299948 -2.026726 11 1 0 -0.481779 2.690490 -3.050279 12 1 0 -1.281520 2.691791 -1.482677 13 1 0 0.908324 3.909624 -1.320033 14 1 0 0.907808 -0.865983 -1.320001 15 6 0 2.057006 2.298594 -2.230788 16 1 0 1.961320 2.709498 -3.243475 17 6 0 2.056839 0.744787 -2.230774 18 1 0 1.961070 0.333887 -3.243455 19 8 0 3.345540 2.665381 -1.745316 20 8 0 3.345292 0.377730 -1.745290 21 6 0 3.965781 1.521493 -1.193137 22 1 0 5.024920 1.521375 -1.477922 23 1 0 3.869389 1.521516 -0.097625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555526 7 C 2.486526 1.557268 2.540413 2.875049 3.331434 8 H 3.440945 2.184630 3.289910 3.868961 4.257607 9 H 2.771577 2.178130 3.286553 3.288412 3.356263 10 C 2.875042 2.540410 1.557270 2.486529 3.882625 11 H 3.868957 3.289911 2.184631 3.440946 4.909136 12 H 3.288398 3.286547 2.178131 2.771577 4.152472 13 H 3.338078 3.682566 1.093943 2.179317 4.296141 14 H 2.179318 1.093943 3.682566 3.338078 2.500527 15 C 2.876683 2.534437 1.549318 2.489000 3.886399 16 H 3.875252 3.298680 2.174988 3.440525 4.917093 17 C 2.489002 1.549319 2.534434 2.876676 3.336657 18 H 3.440527 2.174989 3.298682 3.875249 4.255215 19 O 3.452844 3.483142 2.491842 2.976490 4.259816 20 O 2.976491 2.491842 3.483136 3.452830 3.507109 21 C 3.277557 3.341821 3.341817 3.277547 3.807442 22 H 4.350731 4.335464 4.335461 4.350721 4.800688 23 H 2.954059 3.483777 3.483770 2.954046 3.244587 6 7 8 9 10 6 H 0.000000 7 C 3.882632 0.000000 8 H 4.909139 1.097449 0.000000 9 H 4.152487 1.094137 1.759819 0.000000 10 C 3.331435 1.555979 2.200184 2.199388 0.000000 11 H 4.257607 2.200184 2.337059 2.926506 1.097449 12 H 3.356262 2.199388 2.926510 2.339474 1.094137 13 H 2.500527 3.503910 4.192051 4.180600 2.201507 14 H 4.296141 2.201507 2.532278 2.510974 3.503909 15 C 3.336656 2.929067 3.301800 3.936385 2.482286 16 H 4.255215 3.316688 3.399752 4.378857 2.702598 17 C 3.886393 2.482286 2.696398 3.443839 2.929067 18 H 4.917090 2.702600 2.450799 3.690086 3.316695 19 O 3.507110 4.234154 4.658140 5.179892 3.790584 20 O 4.259801 3.790583 4.043750 4.634583 4.234153 21 C 3.807432 4.528639 4.959464 5.384017 4.528639 22 H 4.800678 5.524539 5.844896 6.414134 5.524539 23 H 3.244572 4.764400 5.386774 5.460756 4.764397 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 H 2.532276 2.510973 0.000000 14 H 4.192054 4.180595 4.775607 0.000000 15 C 2.696401 3.443839 2.178156 3.487798 0.000000 16 H 2.450799 3.690086 2.499746 4.194485 1.097057 17 C 3.301807 3.936383 3.487797 2.178155 1.553806 18 H 3.399766 4.378863 4.194487 2.499744 2.212413 19 O 4.043752 4.634583 2.769301 4.312071 1.424969 20 O 4.658146 5.179887 4.312068 2.769300 2.363283 21 C 4.959468 5.384013 3.881664 3.881667 2.307386 22 H 5.844902 6.414132 4.761830 4.761830 3.159018 23 H 5.386773 5.460748 3.995654 3.995662 2.904990 16 17 18 19 20 16 H 0.000000 17 C 2.212413 0.000000 18 H 2.375611 1.097057 0.000000 19 O 2.040219 2.363281 3.097909 0.000000 20 O 3.097915 1.424969 2.040218 2.287650 0.000000 21 C 3.103725 2.307385 3.103720 1.413535 1.413532 22 H 3.730209 3.159016 3.730203 2.049529 2.049527 23 H 3.866316 2.904991 3.866314 2.073097 2.073095 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 -0.632225 -0.669380 1.479899 2 6 0 -0.731378 -1.294555 0.107853 3 6 0 -0.731371 1.294556 0.107863 4 6 0 -0.632213 0.669369 1.479903 5 1 0 -0.566540 -1.277772 2.377870 6 1 0 -0.566525 1.277754 2.377879 7 6 0 -2.034369 -0.777985 -0.570713 8 1 0 -2.094662 -1.168519 -1.594550 9 1 0 -2.901516 -1.169735 -0.030598 10 6 0 -2.034368 0.777994 -0.570703 11 1 0 -2.094665 1.168540 -1.594536 12 1 0 -2.901511 1.169739 -0.030579 13 1 0 -0.712558 2.387804 0.142012 14 1 0 -0.712564 -2.387804 0.141994 15 6 0 0.440417 0.776906 -0.763537 16 1 0 0.349283 1.187810 -1.776644 17 6 0 0.440415 -0.776901 -0.763539 18 1 0 0.349287 -1.187801 -1.776648 19 8 0 1.726696 1.143824 -0.272220 20 8 0 1.726691 -1.143826 -0.272218 21 6 0 2.344547 -0.000003 0.282757 22 1 0 3.404967 -0.000005 0.002781 23 1 0 2.243184 -0.000002 1.377820 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406870 1.1622977 1.0592409 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.194732212614 -1.264944325709 2.796603333045 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 -1.194732212614 -1.264944325709 2.796603333045 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 -1.194732212614 -1.264944325709 2.796603333045 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.194732212614 -1.264944325709 2.796603333045 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.382103708163 -2.446354992210 0.203812511556 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 -1.382103708163 -2.446354992210 0.203812511556 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 -1.382103708163 -2.446354992210 0.203812511556 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.382103708163 -2.446354992210 0.203812511556 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.382091073616 2.446355914378 0.203831364084 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 -1.382091073616 2.446355914378 0.203831364084 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 -1.382091073616 2.446355914378 0.203831364084 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.382091073616 2.446355914378 0.203831364084 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.194709481948 1.264924579521 2.796611848452 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 -1.194709481948 1.264924579521 2.796611848452 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 -1.194709481948 1.264924579521 2.796611848452 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.194709481948 1.264924579521 2.796611848452 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.070605916292 -2.414639047145 4.493522714753 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 -1.070605916292 -2.414639047145 4.493522714753 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.070577948049 2.414605465156 4.493540197518 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 -1.070577948049 2.414605465156 4.493540197518 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -3.844401088733 -1.470179040331 -1.078491816884 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 -3.844401088733 -1.470179040331 -1.078491816884 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 -3.844401088733 -1.470179040331 -1.078491816884 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -3.844401088733 -1.470179040331 -1.078491816884 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.958337397025 -2.208180922866 -3.013263744604 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 -3.958337397025 -2.208180922866 -3.013263744604 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -5.483070873788 -2.210478412947 -0.057821885004 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -5.483070873788 -2.210478412947 -0.057821885004 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.844398472140 1.470195769573 -1.078472985800 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 C10 Shell 30 SP 3 bf 85 - 88 -3.844398472140 1.470195769573 -1.078472985800 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 C10 Shell 31 SP 1 bf 89 - 92 -3.844398472140 1.470195769573 -1.078472985800 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.844398472140 1.470195769573 -1.078472985800 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.958343229620 2.208220677835 -3.013235605892 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 -3.958343229620 2.208220677835 -3.013235605892 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -5.483061376552 2.210486395350 -0.057785686323 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 -5.483061376552 2.210486395350 -0.057785686323 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.346538737356 4.512295249285 0.268364353660 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.346538737356 4.512295249285 0.268364353660 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.346551682402 -4.512294906256 0.268328946490 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.346551682402 -4.512294906256 0.268328946490 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.832267016392 1.468138628663 -1.442875301566 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 0.832267016392 1.468138628663 -1.442875301566 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 0.832267016392 1.468138628663 -1.442875301566 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.832267016392 1.468138628663 -1.442875301566 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.660049573335 2.244635213332 -3.357369837055 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.660049573335 2.244635213332 -3.357369837055 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 0.832263969648 -1.468129974918 -1.442880315208 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 0.832263969648 -1.468129974918 -1.442880315208 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 0.832263969648 -1.468129974918 -1.442880315208 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 0.832263969648 -1.468129974918 -1.442880315208 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.660056337534 -2.244619064766 -3.357378659257 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.660056337534 -2.244619064766 -3.357378659257 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.262981860075 2.161514907190 -0.514420333038 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.262981860075 2.161514907190 -0.514420333038 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.262981860075 2.161514907190 -0.514420333038 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.262981860075 2.161514907190 -0.514420333038 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.262973878734 -2.161517927782 -0.514416716753 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.262973878734 -2.161517927782 -0.514416716753 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.262973878734 -2.161517927782 -0.514416716753 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.262973878734 -2.161517927782 -0.514416716753 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.430551019975 -0.000005385996 0.534334153649 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.430551019975 -0.000005385996 0.534334153649 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.430551019975 -0.000005385996 0.534334153649 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.430551019975 -0.000005385996 0.534334153649 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.434455527475 -0.000009878235 0.005255724177 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.434455527475 -0.000009878235 0.005255724177 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.239003999451 -0.000003641831 2.603703131897 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.239003999451 -0.000003641831 2.603703131897 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066385174 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum 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=164757679. 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=0.21D-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. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.28D-13 8.34D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.64D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 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 2.28207 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 -- 2.81970 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 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 4 2PY -0.00001 -0.00004 -0.00003 -0.00007 -0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 7 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 8 3PY -0.00002 0.00005 -0.00012 0.00040 -0.00207 9 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 10 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 11 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 12 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 13 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 14 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 15 4YZ 0.00000 0.00001 0.00002 0.00003 0.00007 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 -0.00018 -0.00030 -0.00020 0.00182 -0.00267 23 3PY -0.00005 -0.00016 -0.00067 0.00046 -0.00144 24 3PZ -0.00007 -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 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0.00585 179 3PZ 0.00004 -0.00050 0.00185 0.00351 0.00314 180 4XX 0.00001 -0.00033 0.00000 0.00015 0.00035 181 4YY -0.00009 0.00210 0.00160 -0.00055 0.00169 182 4ZZ 0.00001 -0.00022 0.00015 -0.00004 0.00013 183 4XY -0.00005 0.00109 -0.00009 0.00256 0.00141 184 4XZ -0.00001 0.00022 0.00001 0.00095 0.00000 185 4YZ -0.00005 0.00113 0.00133 0.00234 -0.00002 186 22 H 1S 0.00000 -0.00007 -0.00021 -0.00004 0.00002 187 2S 0.00008 -0.00143 -0.00449 -0.00122 0.00065 188 23 H 1S 0.00000 -0.00004 0.00001 -0.00003 -0.00028 189 2S 0.00002 -0.00027 0.00070 -0.00097 -0.00771 161 162 163 164 165 161 3S 0.77606 162 3PX 0.00000 0.22228 163 3PY 0.00000 0.00000 0.27957 164 3PZ 0.00000 0.00000 0.00000 0.36459 165 4XX -0.00132 0.00000 0.00000 0.00000 0.00111 166 4YY -0.01321 0.00000 0.00000 0.00000 -0.00010 167 4ZZ -0.00727 0.00000 0.00000 0.00000 -0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00085 -0.00030 -0.00315 -0.00034 0.00000 172 2S -0.01462 0.00291 0.03109 0.00342 -0.00011 173 2PX 0.00370 -0.00311 0.01636 0.00150 -0.00013 174 2PY 0.00831 0.00918 0.01948 0.01151 -0.00046 175 2PZ 0.00244 0.00122 0.01318 -0.00497 0.00003 176 3S -0.06155 0.00160 0.02324 0.00061 0.00003 177 3PX -0.00389 -0.00121 0.00681 0.00253 -0.00044 178 3PY -0.00257 0.00444 0.00000 0.00933 -0.00032 179 3PZ -0.00282 0.00269 0.00544 0.00855 -0.00013 180 4XX -0.00186 -0.00104 0.00064 0.00132 0.00004 181 4YY 0.00645 0.00193 -0.00104 0.00255 -0.00013 182 4ZZ -0.00143 0.00084 0.00002 -0.00133 -0.00003 183 4XY 0.00075 0.00046 0.00100 0.00092 0.00000 184 4XZ 0.00009 -0.00004 0.00059 0.00021 0.00000 185 4YZ 0.00093 0.00085 0.00095 0.00104 -0.00004 186 22 H 1S -0.00211 -0.00432 -0.00042 0.00056 0.00013 187 2S -0.00475 -0.01643 -0.00340 0.00293 0.00094 188 23 H 1S -0.00163 0.00051 -0.00043 -0.00665 -0.00001 189 2S -0.00257 0.00347 -0.00319 -0.03076 -0.00029 166 167 168 169 170 166 4YY 0.00279 167 4ZZ -0.00003 0.00070 168 4XY 0.00000 0.00000 0.00149 169 4XZ 0.00000 0.00000 0.00000 0.00051 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 171 21 C 1S -0.00017 0.00000 -0.00007 -0.00001 -0.00008 172 2S 0.00283 -0.00001 0.00073 0.00012 0.00085 173 2PX 0.00197 0.00005 0.00002 0.00001 0.00059 174 2PY 0.00172 -0.00002 0.00023 0.00011 0.00083 175 2PZ 0.00158 -0.00003 0.00034 0.00004 0.00008 176 3S 0.00292 0.00055 0.00026 0.00003 0.00027 177 3PX 0.00084 0.00017 0.00013 0.00006 0.00011 178 3PY 0.00007 0.00041 0.00004 -0.00001 0.00005 179 3PZ 0.00072 -0.00017 0.00008 0.00003 0.00028 180 4XX 0.00001 -0.00003 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00004 0.00010 182 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00001 183 4XY 0.00013 -0.00003 -0.00001 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00016 0.00000 0.00005 -0.00001 0.00001 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00031 -0.00021 -0.00002 -0.00001 0.00001 188 23 H 1S 0.00000 0.00007 0.00000 0.00002 0.00002 189 2S -0.00015 0.00059 0.00001 0.00008 -0.00017 171 172 173 174 175 171 21 C 1S 2.04972 172 2S -0.01420 0.34268 173 2PX 0.00000 0.00000 0.41914 174 2PY 0.00000 0.00000 0.00000 0.29689 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42928 176 3S -0.02726 0.20711 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08616 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04079 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07950 180 4XX -0.00139 0.00004 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00730 0.00000 0.00000 0.00000 182 4ZZ -0.00138 -0.00064 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00188 0.03339 0.09340 0.00000 0.00844 187 2S -0.00118 0.01769 0.05547 0.00000 0.00671 188 23 H 1S -0.00187 0.03259 0.00157 0.00000 0.09857 189 2S -0.00088 0.01357 0.00143 0.00000 0.06143 176 177 178 179 180 176 3S 0.22567 177 3PX 0.00000 0.06214 178 3PY 0.00000 0.00000 0.03024 179 3PZ 0.00000 0.00000 0.00000 0.05861 180 4XX 0.00065 0.00000 0.00000 0.00000 0.00322 181 4YY -0.00792 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00241 0.00000 0.00000 0.00000 -0.00052 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03715 0.04716 0.00000 0.00160 0.00832 187 2S 0.01807 0.03907 0.00000 0.00171 0.00858 188 23 H 1S 0.04386 0.00030 0.00000 0.04249 -0.00135 189 2S 0.02775 0.00058 0.00000 0.02890 -0.00532 181 182 183 184 185 181 4YY 0.00366 182 4ZZ -0.00056 0.00368 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00109 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00284 186 22 H 1S -0.00135 -0.00150 0.00000 0.00128 0.00000 187 2S -0.00219 -0.00524 0.00000 0.00027 0.00000 188 23 H 1S -0.00155 0.00960 0.00000 0.00009 0.00000 189 2S -0.00366 0.01072 0.00000 -0.00001 0.00000 186 187 188 189 186 22 H 1S 0.22445 187 2S 0.11699 0.16892 188 23 H 1S -0.00073 -0.01212 0.22463 189 2S -0.01242 -0.04459 0.12338 0.20222 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57244 4 2PY 0.76837 5 2PZ 0.71952 6 3S 0.52502 7 3PX 0.42257 8 3PY 0.19649 9 3PZ 0.20269 10 4XX -0.02404 11 4YY 0.00293 12 4ZZ 0.00779 13 4XY 0.00574 14 4XZ 0.00254 15 4YZ 0.01428 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 1.99210 47 2S 0.70555 48 2PX 0.57244 49 2PY 0.76837 50 2PZ 0.71952 51 3S 0.52502 52 3PX 0.42257 53 3PY 0.19649 54 3PZ 0.20269 55 4XX -0.02404 56 4YY 0.00293 57 4ZZ 0.00779 58 4XY 0.00574 59 4XZ 0.00254 60 4YZ 0.01428 61 5 H 1S 0.53063 62 2S 0.33829 63 6 H 1S 0.53063 64 2S 0.33829 65 7 C 1S 1.99223 66 2S 0.68010 67 2PX 0.69711 68 2PY 0.68298 69 2PZ 0.71298 70 3S 0.59657 71 3PX 0.29641 72 3PY 0.27492 73 3PZ 0.31778 74 4XX 0.00155 75 4YY -0.00242 76 4ZZ 0.00533 77 4XY 0.00710 78 4XZ 0.00687 79 4YZ 0.00696 80 8 H 1S 0.53121 81 2S 0.33293 82 9 H 1S 0.53091 83 2S 0.32221 84 10 C 1S 1.99223 85 2S 0.68010 86 2PX 0.69711 87 2PY 0.68298 88 2PZ 0.71298 89 3S 0.59657 90 3PX 0.29641 91 3PY 0.27492 92 3PZ 0.31778 93 4XX 0.00155 94 4YY -0.00242 95 4ZZ 0.00533 96 4XY 0.00710 97 4XZ 0.00687 98 4YZ 0.00696 99 11 H 1S 0.53121 100 2S 0.33293 101 12 H 1S 0.53091 102 2S 0.32221 103 13 H 1S 0.53453 104 2S 0.33361 105 14 H 1S 0.53453 106 2S 0.33361 107 15 C 1S 1.99261 108 2S 0.69756 109 2PX 0.60435 110 2PY 0.70764 111 2PZ 0.71347 112 3S 0.48199 113 3PX 0.13255 114 3PY 0.23491 115 3PZ 0.25930 116 4XX 0.00637 117 4YY -0.00086 118 4ZZ 0.00668 119 4XY 0.01078 120 4XZ 0.01509 121 4YZ 0.00783 122 16 H 1S 0.53916 123 2S 0.32744 124 17 C 1S 1.99261 125 2S 0.69756 126 2PX 0.60435 127 2PY 0.70764 128 2PZ 0.71347 129 3S 0.48199 130 3PX 0.13255 131 3PY 0.23491 132 3PZ 0.25930 133 4XX 0.00637 134 4YY -0.00086 135 4ZZ 0.00668 136 4XY 0.01078 137 4XZ 0.01509 138 4YZ 0.00783 139 18 H 1S 0.53916 140 2S 0.32744 141 19 O 1S 1.99232 142 2S 0.89334 143 2PX 0.87749 144 2PY 0.96182 145 2PZ 1.07858 146 3S 1.01987 147 3PX 0.47568 148 3PY 0.56538 149 3PZ 0.63507 150 4XX 0.00631 151 4YY -0.00268 152 4ZZ -0.01086 153 4XY 0.00775 154 4XZ 0.00335 155 4YZ 0.00529 156 20 O 1S 1.99232 157 2S 0.89334 158 2PX 0.87749 159 2PY 0.96183 160 2PZ 1.07858 161 3S 1.01987 162 3PX 0.47568 163 3PY 0.56538 164 3PZ 0.63507 165 4XX 0.00631 166 4YY -0.00268 167 4ZZ -0.01086 168 4XY 0.00775 169 4XZ 0.00335 170 4YZ 0.00529 171 21 C 1S 1.99195 172 2S 0.70945 173 2PX 0.71839 174 2PY 0.53872 175 2PZ 0.73217 176 3S 0.44131 177 3PX 0.23053 178 3PY 0.10518 179 3PZ 0.24303 180 4XX 0.01302 181 4YY 0.00460 182 4ZZ 0.01385 183 4XY 0.01904 184 4XZ 0.00722 185 4YZ 0.02011 186 22 H 1S 0.54209 187 2S 0.31911 188 23 H 1S 0.54247 189 2S 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941698 0.360505 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360505 5.082383 0.008009 -0.045469 -0.042708 0.005446 3 C -0.045469 0.008009 5.082384 0.360506 0.005446 -0.042708 4 C 0.664726 -0.045469 0.360506 4.941697 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.029883 0.327551 -0.043913 -0.030771 0.003026 -0.000116 8 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 9 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 10 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.003026 11 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 12 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 13 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 14 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 15 C -0.028432 -0.048107 0.343218 -0.026687 0.000063 0.002309 16 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 17 C -0.026687 0.343219 -0.048107 -0.028431 0.002309 0.000063 18 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 19 O -0.000935 0.000024 -0.049862 0.005344 -0.000027 0.000132 20 O 0.005344 -0.049862 0.000023 -0.000935 0.000132 -0.000027 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000313 7 8 9 10 11 12 1 C -0.029883 0.005205 -0.004543 -0.030771 0.000968 0.002201 2 C 0.327551 -0.036319 -0.025572 -0.043914 0.001133 0.001518 3 C -0.043913 0.001133 0.001518 0.327552 -0.036319 -0.025572 4 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 5 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 6 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 7 C 5.111681 0.360620 0.367223 0.351543 -0.032473 -0.030269 8 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 9 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 10 C 0.351543 -0.032473 -0.030269 5.111681 0.360620 0.367222 11 H -0.032473 -0.008683 0.004279 0.360620 0.605967 -0.036783 12 H -0.030269 0.004279 -0.009863 0.367222 -0.036783 0.583397 13 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 14 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 15 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 16 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 17 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 18 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 13 14 15 16 17 18 1 C 0.006232 -0.036686 -0.028432 0.000872 -0.026687 0.005960 2 C 0.000148 0.369219 -0.048107 0.002838 0.343219 -0.064674 3 C 0.369219 0.000148 0.343218 -0.064674 -0.048107 0.002838 4 C -0.036686 0.006232 -0.026687 0.005960 -0.028431 0.000872 5 H -0.000137 -0.005661 0.000063 0.000019 0.002309 -0.000173 6 H -0.005661 -0.000137 0.002309 -0.000173 0.000063 0.000019 7 C 0.005288 -0.036562 -0.016249 0.000491 -0.033795 0.000160 8 H -0.000157 -0.001858 0.001435 -0.000441 -0.005205 0.006535 9 H -0.000133 -0.002562 0.000220 0.000020 0.003783 -0.000230 10 C -0.036562 0.005288 -0.033795 0.000160 -0.016249 0.000491 11 H -0.001858 -0.000157 -0.005205 0.006535 0.001435 -0.000441 12 H -0.002562 -0.000133 0.003783 -0.000230 0.000220 0.000020 13 H 0.606830 0.000001 -0.037270 -0.003932 0.005480 -0.000193 14 H 0.000001 0.606830 0.005480 -0.000193 -0.037270 -0.003932 15 C -0.037270 0.005480 4.892629 0.365725 0.331143 -0.034798 16 H -0.003932 -0.000193 0.365725 0.627300 -0.034798 -0.005568 17 C 0.005480 -0.037270 0.331143 -0.034798 4.892630 0.365725 18 H -0.000193 -0.003932 -0.034798 -0.005568 0.365725 0.627300 19 O 0.000432 -0.000065 0.246287 -0.041649 -0.036361 0.002296 20 O -0.000065 0.000432 -0.036360 0.002296 0.246286 -0.041649 21 C -0.000365 -0.000365 -0.059601 0.006309 -0.059602 0.006309 22 H -0.000004 -0.000004 0.003252 0.000260 0.003252 0.000260 23 H 0.000090 0.000090 0.001235 -0.000527 0.001235 -0.000527 19 20 21 22 23 1 C -0.000935 0.005344 0.001171 0.000368 0.001422 2 C 0.000024 -0.049862 0.000408 -0.000444 0.002649 3 C -0.049862 0.000023 0.000408 -0.000444 0.002649 4 C 0.005344 -0.000935 0.001171 0.000368 0.001422 5 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 6 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 7 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 8 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 9 H 0.000001 -0.000061 0.000002 0.000000 0.000001 10 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 11 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 12 H -0.000061 0.000001 0.000002 0.000000 0.000001 13 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 14 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 15 C 0.246287 -0.036360 -0.059601 0.003252 0.001235 16 H -0.041649 0.002296 0.006309 0.000260 -0.000527 17 C -0.036361 0.246286 -0.059602 0.003252 0.001235 18 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 19 O 8.247638 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247638 0.264798 -0.034085 -0.049626 21 C 0.264797 0.264798 4.639605 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627351 -0.069858 23 H -0.049626 -0.049626 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113997 2 C -0.147983 3 C -0.147983 4 C -0.113998 5 H 0.131078 6 H 0.131078 7 C -0.276459 8 H 0.135870 9 H 0.146875 10 C -0.276459 11 H 0.135870 12 H 0.146875 13 H 0.131865 14 H 0.131865 15 C 0.129724 16 H 0.133402 17 C 0.129723 18 H 0.133402 19 O -0.508716 20 O -0.508716 21 C 0.211412 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016118 3 C -0.016118 4 C 0.017080 7 C 0.006286 10 C 0.006286 15 C 0.263126 17 C 0.263125 19 O -0.508716 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C -0.035101 2 C 0.049085 3 C 0.049084 4 C -0.035101 5 H 0.011830 6 H 0.011831 7 C 0.091033 8 H -0.042335 9 H -0.040329 10 C 0.091033 11 H -0.042335 12 H -0.040329 13 H -0.043183 14 H -0.043183 15 C 0.434934 16 H -0.070861 17 C 0.434933 18 H -0.070861 19 O -0.688287 20 O -0.688287 21 C 0.839482 22 H -0.079991 23 H -0.093062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023270 2 C 0.005902 3 C 0.005901 4 C -0.023271 7 C 0.008369 10 C 0.008369 15 C 0.364073 17 C 0.364072 19 O -0.688287 20 O -0.688287 21 C 0.666430 Electronic spatial extent (au): = 1343.1036 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= -65.8811 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= -0.0001 XXZ= 3.2842 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7024 YYYY= -445.6100 ZZZZ= -349.6683 XXXY= -0.0002 XXXZ= 5.4139 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066385174D+02 E-N=-2.515053804912D+03 KE= 4.960199748836D+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 2.271090 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 1.487953 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 1.188453 25 O -0.482779 1.455073 26 O -0.463443 1.149505 27 O -0.438168 1.470879 28 O -0.425411 1.185420 29 O -0.410118 1.247951 30 O -0.400080 1.349451 31 O -0.392427 1.552673 32 O -0.380534 1.272572 33 O -0.377141 1.418579 34 O -0.348714 1.567188 35 O -0.344940 1.574099 36 O -0.325571 2.237084 37 O -0.309059 1.459702 38 O -0.302317 1.580023 39 O -0.261941 1.612206 40 O -0.257652 2.138169 41 O -0.232181 1.732967 42 V 0.017469 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288848 45 V 0.116761 0.925706 46 V 0.126804 1.647524 47 V 0.139418 1.036994 48 V 0.145294 1.227534 49 V 0.145501 1.326057 50 V 0.161939 1.279273 51 V 0.163583 1.437118 52 V 0.165199 1.462193 53 V 0.184129 1.231466 54 V 0.185444 1.244471 55 V 0.195132 1.330528 56 V 0.206792 1.720936 57 V 0.211609 1.642410 58 V 0.224739 1.678889 59 V 0.228396 1.345007 60 V 0.238406 2.262709 61 V 0.239834 1.342936 62 V 0.256816 1.671846 63 V 0.284356 1.908816 64 V 0.316901 2.134024 65 V 0.344926 1.940993 66 V 0.412314 2.084141 67 V 0.414580 2.306837 68 V 0.482693 1.591793 69 V 0.507010 2.120539 70 V 0.527164 1.955136 71 V 0.535601 1.884550 72 V 0.540798 2.627001 73 V 0.559943 2.117034 74 V 0.564685 2.336908 75 V 0.581442 1.864691 76 V 0.596312 2.428201 77 V 0.607634 2.275310 78 V 0.616797 2.488708 79 V 0.637086 2.072865 80 V 0.639006 2.727388 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258096 84 V 0.708335 2.306679 85 V 0.730287 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417480 88 V 0.802983 2.483150 89 V 0.817738 2.356043 90 V 0.825673 2.815878 91 V 0.838850 2.570428 92 V 0.841881 2.706109 93 V 0.854249 2.520567 94 V 0.856024 2.398308 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396610 98 V 0.889500 2.818866 99 V 0.899358 2.612436 100 V 0.919023 2.545506 101 V 0.931548 2.697232 102 V 0.948392 2.792774 103 V 0.962358 2.762708 104 V 0.964050 2.503740 105 V 0.977223 2.597607 106 V 1.008643 2.595915 107 V 1.070069 2.655763 108 V 1.107316 2.604106 109 V 1.108403 2.749576 110 V 1.147202 2.600382 111 V 1.178598 2.470604 112 V 1.195583 2.769833 113 V 1.215934 2.252885 114 V 1.272005 2.385672 115 V 1.284792 2.421369 116 V 1.300879 2.671127 117 V 1.385275 2.960367 118 V 1.393039 2.854087 119 V 1.479625 2.625836 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566465 2.836013 123 V 1.618788 2.806168 124 V 1.636166 2.820495 125 V 1.681341 2.894475 126 V 1.707063 3.007275 127 V 1.707863 2.953001 128 V 1.712531 3.023378 129 V 1.746573 3.099278 130 V 1.749884 3.004564 131 V 1.761733 3.038214 132 V 1.798944 3.075329 133 V 1.834618 3.160423 134 V 1.851491 3.053067 135 V 1.865302 3.147535 136 V 1.878027 3.566522 137 V 1.928308 3.416688 138 V 1.957435 3.268097 139 V 1.959291 3.421989 140 V 1.999321 3.447029 141 V 2.013071 3.952876 142 V 2.026601 3.614265 143 V 2.043208 3.410275 144 V 2.045764 3.629246 145 V 2.059921 3.704474 146 V 2.110503 3.472698 147 V 2.117960 3.452020 148 V 2.137187 3.626204 149 V 2.218586 3.817090 150 V 2.222345 3.630896 151 V 2.245368 3.718356 152 V 2.250940 3.954318 153 V 2.282065 3.635578 154 V 2.285167 3.656072 155 V 2.310644 3.676160 156 V 2.364173 3.797312 157 V 2.417372 3.754904 158 V 2.420579 3.906937 159 V 2.446787 3.920772 160 V 2.454274 3.866001 161 V 2.483784 3.936189 162 V 2.494379 3.967508 163 V 2.546863 4.033789 164 V 2.589886 4.107259 165 V 2.630360 4.334966 166 V 2.667283 4.166696 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205267 171 V 2.743157 4.380074 172 V 2.819705 4.336330 173 V 2.843540 4.520621 174 V 2.878589 4.677369 175 V 2.888331 4.567137 176 V 2.937284 4.677536 177 V 2.970389 4.504519 178 V 3.145814 5.105369 179 V 4.028667 10.807889 180 V 4.182259 10.211086 181 V 4.204137 10.679781 182 V 4.275298 10.184721 183 V 4.293749 10.399078 184 V 4.418464 10.691722 185 V 4.422060 10.511256 186 V 4.564749 10.565206 187 V 4.570098 10.684284 188 V 4.723816 11.154863 189 V 4.981175 11.893042 Total kinetic energy from orbitals= 4.960199748835D+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 --- -5.8804 0.0010 0.0011 0.0012 8.7550 9.7020 Low frequencies --- 82.0109 179.8745 221.6569 Diagonal vibrational polarizability: 11.8384761 3.6653289 7.4608165 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 -- 82.0107 179.8699 221.6565 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1518 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -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 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 5 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 6 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 7 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 8 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 9 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 10 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 11 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 12 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 13 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 14 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 15 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 16 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 17 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 18 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 19 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 20 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 22 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.0790 340.8103 349.4034 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9136 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 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 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 5 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 6 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 7 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 8 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 9 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 10 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 11 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 12 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 13 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 14 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 15 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 16 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 17 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 18 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 19 8 -0.10 0.02 0.20 -0.21 0.04 0.10 -0.07 0.00 -0.01 20 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 22 1 -0.04 0.00 -0.19 0.00 0.32 0.00 -0.08 0.00 -0.02 23 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3578 482.8102 568.3998 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 0.26 0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 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 -0.26 0.03 0.05 -0.03 0.00 0.00 0.14 0.16 0.14 5 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 6 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 0.03 0.22 7 6 0.09 0.12 0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 8 1 0.05 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 9 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 10 6 -0.09 0.12 -0.01 0.19 0.01 0.07 0.04 -0.08 0.04 11 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 12 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 13 1 -0.01 0.05 0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 14 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 15 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 16 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 17 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 18 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 19 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 21 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3393 652.8398 733.9137 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7865 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.23 -0.16 -0.10 0.07 0.13 0.00 -0.03 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 0.04 -0.01 0.23 0.16 -0.10 -0.07 0.13 0.00 -0.03 5 1 -0.23 -0.22 0.10 -0.38 -0.09 0.10 -0.66 0.03 0.05 6 1 -0.23 0.22 0.10 0.38 -0.09 -0.10 -0.66 -0.03 0.05 7 6 -0.12 0.04 -0.07 0.17 0.08 0.08 -0.07 -0.01 -0.03 8 1 0.04 -0.03 -0.05 0.12 -0.02 0.12 0.03 0.01 -0.05 9 1 -0.09 -0.09 -0.11 0.28 -0.01 0.19 -0.09 -0.06 -0.11 10 6 -0.12 -0.04 -0.07 -0.17 0.08 -0.08 -0.07 0.01 -0.03 11 1 0.04 0.03 -0.05 -0.12 -0.02 -0.12 0.03 -0.01 -0.05 12 1 -0.09 0.09 -0.11 -0.28 -0.01 -0.19 -0.09 0.06 -0.11 13 1 0.06 -0.30 -0.04 -0.13 0.06 0.16 0.01 0.03 0.01 14 1 0.06 0.30 -0.04 0.13 0.06 -0.16 0.01 -0.03 0.01 15 6 0.08 -0.05 -0.19 -0.06 0.09 -0.06 -0.04 -0.01 0.05 16 1 0.07 0.17 -0.10 0.00 0.05 -0.08 -0.02 -0.05 0.03 17 6 0.08 0.05 -0.19 0.06 0.09 0.06 -0.04 0.01 0.05 18 1 0.07 -0.17 -0.10 0.00 0.05 0.08 -0.02 0.05 0.03 19 8 -0.01 0.01 0.03 -0.04 -0.07 -0.03 0.00 -0.06 -0.01 20 8 -0.01 -0.01 0.03 0.04 -0.07 0.03 0.00 0.06 -0.01 21 6 0.00 0.00 0.01 0.00 -0.08 0.00 0.03 0.00 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 23 1 0.02 0.00 0.01 0.00 -0.04 0.00 0.06 0.00 0.03 13 14 15 A A A Frequencies -- 744.3302 791.6757 812.5854 Red. masses -- 7.1267 2.1583 4.8431 Frc consts -- 2.3263 0.7970 1.8841 IR Inten -- 3.8490 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 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 0.00 0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 5 1 -0.36 0.03 0.06 0.02 0.07 0.05 0.18 0.04 0.13 6 1 -0.36 -0.03 0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 7 6 -0.06 0.00 -0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 8 1 -0.01 0.01 -0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 9 1 -0.08 -0.02 -0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 10 6 -0.06 0.00 -0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 11 1 -0.01 -0.01 -0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 12 1 -0.08 0.02 -0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 13 1 -0.13 0.05 0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 14 1 -0.13 -0.05 0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 15 6 0.08 0.14 0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 16 1 0.00 0.01 -0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 17 6 0.08 -0.14 0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 18 1 0.00 -0.01 -0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 19 8 0.05 0.40 0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 20 8 0.05 -0.40 0.03 0.02 0.03 0.02 0.18 -0.14 0.04 21 6 -0.15 0.00 -0.13 0.04 0.00 0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 -0.18 0.09 0.00 0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7069 859.3935 865.8216 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1446 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.10 -0.02 0.04 0.13 0.04 0.00 0.00 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 -0.01 -0.10 0.02 0.04 -0.13 0.04 0.00 0.00 5 1 -0.04 -0.02 -0.12 -0.12 0.30 0.32 -0.19 -0.03 -0.01 6 1 -0.04 0.02 -0.12 0.12 0.30 -0.32 -0.19 0.03 -0.01 7 6 0.02 0.09 0.11 -0.03 0.05 -0.01 0.10 0.13 0.00 8 1 0.37 0.35 -0.02 -0.08 0.14 -0.05 -0.08 -0.06 0.09 9 1 -0.04 -0.24 -0.23 -0.09 0.12 -0.06 0.11 0.34 0.17 10 6 0.02 -0.09 0.11 0.03 0.05 0.01 0.10 -0.13 0.00 11 1 0.37 -0.35 -0.02 0.08 0.14 0.05 -0.08 0.06 0.09 12 1 -0.04 0.24 -0.23 0.09 0.12 0.06 0.11 -0.34 0.17 13 1 -0.08 -0.12 -0.11 -0.06 -0.15 0.00 -0.45 -0.03 0.01 14 1 -0.08 0.12 -0.11 0.06 -0.15 0.00 -0.45 0.03 0.01 15 6 0.00 -0.06 0.07 -0.06 0.01 0.16 -0.02 0.08 -0.03 16 1 -0.05 -0.13 0.05 -0.15 0.23 0.26 0.02 0.17 0.00 17 6 0.00 0.06 0.07 0.06 0.01 -0.16 -0.02 -0.08 -0.03 18 1 -0.05 0.13 0.05 0.15 0.23 -0.26 0.02 -0.17 0.00 19 8 0.00 0.03 -0.01 0.02 -0.01 -0.02 0.02 -0.02 0.00 20 8 0.00 -0.03 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 21 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 0.02 22 1 0.00 0.00 0.02 0.00 0.03 0.00 0.02 0.00 0.00 23 1 -0.05 0.00 -0.01 0.00 -0.01 0.00 0.06 0.00 0.02 19 20 21 A A A Frequencies -- 916.2201 959.8046 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2335 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 -0.11 0.00 0.03 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 -0.01 -0.02 0.01 0.01 0.04 0.15 0.11 0.00 -0.03 5 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 0.04 0.00 6 1 0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 0.04 0.00 7 6 0.04 -0.02 0.12 0.01 0.07 0.02 0.02 0.00 0.00 8 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 9 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 0.05 10 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 11 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 12 1 0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 -0.05 13 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 14 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 15 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 0.01 16 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 17 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 -0.01 18 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 19 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 20 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 22 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5417 999.6206 1003.2436 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1199 9.9724 3.6455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 0.06 -0.01 0.13 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 0.02 0.02 0.06 -0.01 -0.01 -0.02 -0.06 -0.01 -0.13 5 1 0.08 -0.05 -0.11 0.07 0.04 0.00 -0.10 0.17 0.26 6 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 0.10 0.17 -0.26 7 6 0.00 0.01 0.08 -0.07 0.07 -0.02 0.04 -0.05 -0.05 8 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 -0.12 -0.14 -0.01 9 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 0.22 -0.14 0.17 10 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 -0.04 -0.05 0.05 11 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 0.12 -0.14 0.01 12 1 0.14 0.01 0.14 0.01 0.11 -0.01 -0.22 -0.14 -0.17 13 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 0.32 0.07 0.27 14 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 -0.32 0.07 -0.27 15 6 -0.11 0.05 0.00 0.22 0.13 0.11 -0.02 -0.02 0.01 16 1 -0.39 0.01 0.00 0.27 0.19 0.13 -0.13 -0.05 0.01 17 6 0.11 0.05 0.00 0.22 -0.13 0.11 0.02 -0.02 -0.01 18 1 0.39 0.01 0.00 0.27 -0.19 0.13 0.13 -0.05 -0.01 19 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 -0.02 0.04 -0.01 20 8 0.05 0.11 0.04 -0.05 0.15 0.01 0.02 0.04 0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 -0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 -0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 1035.0226 1050.6201 1055.8816 Red. masses -- 3.8593 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 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -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 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 5 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 6 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 7 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 8 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 9 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 10 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 11 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 12 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 13 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 14 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 15 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 16 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 17 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 18 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 19 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 23 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.7001 1114.8397 1140.4478 Red. masses -- 6.9741 1.7387 2.7903 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0128 0.1833 165.7583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.01 0.03 0.01 0.01 0.00 0.00 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 0.03 0.00 -0.03 0.01 0.03 -0.01 0.01 0.00 0.00 5 1 0.02 -0.07 -0.02 0.01 0.18 0.11 -0.02 0.03 0.02 6 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 7 6 0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 8 1 0.00 0.05 -0.01 0.26 0.10 0.05 0.03 -0.02 0.02 9 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 10 6 -0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 11 1 0.00 0.05 0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 12 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 13 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 14 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 15 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 16 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 17 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 18 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 19 8 -0.18 0.08 -0.11 0.00 0.00 0.02 0.11 -0.05 0.11 20 8 0.18 0.08 0.11 0.00 0.00 -0.02 0.11 0.05 0.11 21 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8560 1175.9765 1195.8855 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5713 14.4112 112.9460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 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 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 5 1 0.02 0.49 0.31 0.02 0.10 0.05 0.03 0.10 0.05 6 1 0.02 -0.49 0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 7 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 8 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 9 1 0.06 -0.09 0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 10 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 11 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 12 1 0.06 0.09 0.03 0.16 0.23 0.08 0.13 0.19 0.06 13 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 14 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 15 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 16 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 17 6 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 18 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 19 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 20 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 0.09 0.01 0.03 21 6 0.00 0.00 0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 -0.02 0.00 -0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 23 1 0.05 0.00 0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 34 35 36 A A A Frequencies -- 1212.2294 1223.0191 1262.4161 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 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 0.03 0.01 6 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 0.03 -0.01 7 6 0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 0.01 -0.04 8 1 -0.30 0.40 -0.15 0.00 0.01 0.00 0.06 -0.30 0.08 9 1 0.10 -0.06 0.05 0.00 -0.01 0.00 -0.09 0.38 -0.01 10 6 0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 0.04 11 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 -0.06 -0.30 -0.08 12 1 0.10 0.06 0.05 0.00 -0.01 0.00 0.09 0.38 0.01 13 1 0.21 -0.04 0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 14 1 0.21 0.04 0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 15 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 16 1 0.02 0.02 0.01 0.01 -0.09 -0.03 -0.10 -0.17 -0.03 17 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 18 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 0.10 -0.17 0.03 19 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.01 20 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 -0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 -0.02 0.00 23 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1271.8314 1284.1747 1326.5214 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 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 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 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 5 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 6 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 7 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 8 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 9 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 10 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 11 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 12 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 13 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 14 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 15 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 16 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 17 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 18 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 19 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2452 1357.9294 1359.2495 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2700 2.5665 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 0.02 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 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 5 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 0.09 0.10 6 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 0.09 -0.10 7 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 0.04 -0.04 0.02 8 1 0.20 -0.27 0.09 0.15 -0.16 0.07 0.01 0.00 0.00 9 1 0.20 -0.31 0.11 0.19 -0.20 0.12 -0.20 0.33 -0.11 10 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 -0.04 -0.04 -0.02 11 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 -0.01 0.00 0.00 12 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 0.20 0.33 0.11 13 1 -0.09 0.00 -0.26 0.22 0.01 0.13 0.19 0.03 -0.42 14 1 0.09 0.00 0.26 0.22 -0.01 0.13 -0.19 0.03 0.42 15 6 0.01 0.03 0.01 -0.04 -0.03 0.01 0.05 0.02 -0.03 16 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 -0.24 -0.09 -0.05 17 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 -0.05 0.02 0.03 18 1 0.10 -0.16 0.06 0.52 -0.11 0.03 0.24 -0.09 0.05 19 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 20 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 43 44 45 A A A Frequencies -- 1369.1235 1377.1697 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 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 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 5 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 6 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 7 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 8 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 9 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 10 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 11 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 12 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 13 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 14 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 15 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 16 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 17 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 18 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 19 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 20 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9340 1457.1114 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 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.01 0.39 0.18 0.00 0.02 0.01 0.00 0.03 0.01 6 1 -0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 7 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 8 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 9 1 -0.01 0.07 0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 10 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 11 1 0.08 0.19 0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 12 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 13 1 0.00 0.04 0.23 0.04 0.00 -0.01 0.01 0.01 0.01 14 1 0.00 0.04 -0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 15 6 0.04 -0.04 -0.01 0.05 0.02 0.01 0.01 0.00 0.00 16 1 -0.35 0.18 0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 17 6 -0.04 -0.04 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 18 1 0.35 0.18 -0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 19 8 0.01 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8574 1580.6851 1693.7262 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5875 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.45 0.05 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 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 5 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 6 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 7 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 0.42 0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 -0.01 9 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 10 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 -0.01 12 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 13 1 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.02 0.07 -0.28 14 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.07 -0.28 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 16 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 -0.05 0.02 0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 18 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 -0.05 -0.02 0.01 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 -0.01 0.00 -0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 -0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0878 3042.4291 3046.0023 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7845 1.1436 32.8114 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 8 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 9 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 10 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 11 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 12 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 15 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 16 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9046 3061.7875 3075.8364 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0177 102.5466 88.4829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 8 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 9 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 10 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 11 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 12 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 13 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 14 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 15 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 16 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 17 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 18 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 23 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 58 59 60 A A A Frequencies -- 3093.4876 3098.4026 3099.9978 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4508 68.3969 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 0.00 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 0.00 5 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 6 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 7 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 8 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 9 1 0.47 0.21 -0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 10 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 11 1 0.02 -0.08 0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 12 1 -0.47 0.21 0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 13 1 0.00 -0.30 -0.01 0.01 0.63 0.02 0.01 0.68 0.02 14 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3113.2458 3185.5562 3207.7023 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5176 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 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 0.03 0.05 0.00 -0.04 -0.05 5 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 6 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 7 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 14 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379221552.735751703.80613 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 525096.6 (Joules/Mol) 125.50109 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.79 318.91 320.96 490.35 (Kelvin) 502.71 587.54 694.66 817.80 922.74 939.29 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 1691.97 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= -500.418691 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 0.150367D-76 -76.822849 -176.891146 Total V=0 0.147904D+16 15.169981 34.930171 Vib (Bot) 0.372518D-90 -90.428853 -208.220128 Vib (Bot) 1 0.251039D+01 0.399741 0.920438 Vib (Bot) 2 0.111669D+01 0.047935 0.110373 Vib (Bot) 3 0.891767D+00 -0.049748 -0.114550 Vib (Bot) 4 0.885547D+00 -0.052788 -0.121550 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607787 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366418D+02 1.563977 3.601190 Vib (V=0) 1 0.305970D+01 0.485678 1.118316 Vib (V=0) 2 0.172352D+01 0.236417 0.544370 Vib (V=0) 3 0.152237D+01 0.182521 0.420271 Vib (V=0) 4 0.151695D+01 0.180972 0.416704 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 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 0.000002521 0.000043846 0.000021210 2 6 0.000002309 -0.000024202 -0.000058874 3 6 0.000002035 0.000024204 -0.000058908 4 6 0.000000165 -0.000043891 0.000021426 5 1 0.000001048 -0.000011018 0.000005494 6 1 0.000001247 0.000011027 0.000005480 7 6 -0.000011904 -0.000031668 0.000011100 8 1 0.000003068 0.000002726 0.000004447 9 1 0.000009710 0.000003243 -0.000003677 10 6 -0.000011377 0.000031882 0.000011131 11 1 0.000003090 -0.000002633 0.000004483 12 1 0.000009742 -0.000003302 -0.000003640 13 1 0.000002491 -0.000015271 0.000005315 14 1 0.000002279 0.000015289 0.000005353 15 6 -0.000055809 -0.000082291 -0.000014260 16 1 -0.000008291 -0.000006967 0.000005141 17 6 -0.000055882 0.000081629 -0.000014196 18 1 -0.000008516 0.000006940 0.000005120 19 8 0.000045816 -0.000012158 0.000044004 20 8 0.000044888 0.000011736 0.000043490 21 6 -0.000004652 0.000000694 -0.000061643 22 1 0.000015827 0.000000111 0.000024687 23 1 0.000010194 0.000000074 -0.000002683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082291 RMS 0.000026908 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066683 RMS 0.000011610 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= 64.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015215 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 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R5 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R6 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.94281 -0.00001 0.00000 -0.00006 -0.00006 2.94276 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R13 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R14 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R15 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R16 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R17 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R18 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R19 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R20 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R21 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A7 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A10 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A13 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A14 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.91607 0.00000 0.00000 0.00002 0.00002 1.91609 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A20 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A21 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A22 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A23 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A24 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A25 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A27 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A28 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A29 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A32 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A33 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A36 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -1.00792 -0.00001 0.00000 -0.00006 -0.00006 -1.00798 D2 3.12544 -0.00001 0.00000 -0.00008 -0.00008 3.12536 D3 0.99704 -0.00001 0.00000 -0.00002 -0.00002 0.99702 D4 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D5 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D6 -2.14369 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -3.14071 0.00000 0.00000 0.00002 0.00002 -3.14070 D9 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 3.07827 0.00000 0.00000 0.00001 0.00001 3.07828 D12 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D13 0.95470 0.00001 0.00000 0.00007 0.00007 0.95477 D14 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D15 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D16 3.12043 0.00000 0.00000 0.00000 0.00000 3.12044 D17 1.04197 0.00000 0.00000 0.00006 0.00006 1.04202 D18 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D19 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D20 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D21 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D22 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D23 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D24 -1.06475 0.00000 0.00000 -0.00005 -0.00005 -1.06481 D25 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D26 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D27 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D28 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D29 1.00790 0.00001 0.00000 0.00008 0.00008 1.00798 D30 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D31 -3.12546 0.00001 0.00000 0.00010 0.00010 -3.12536 D32 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D33 -0.99705 0.00001 0.00000 0.00004 0.00004 -0.99702 D34 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D35 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D36 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D37 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D38 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D39 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D40 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D41 1.08159 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D42 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D43 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D44 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D45 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D46 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D47 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D48 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D49 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D50 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D51 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D52 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D55 -2.10439 0.00000 0.00000 -0.00002 -0.00002 -2.10441 D56 -2.10974 0.00000 0.00000 0.00003 0.00003 -2.10971 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06905 0.00000 0.00000 0.00002 0.00002 2.06907 D59 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D60 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12051 0.00000 0.00000 0.00000 0.00000 2.12052 D64 -2.13730 0.00000 0.00000 0.00005 0.00005 -2.13724 D65 -2.12050 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 2.02538 0.00000 0.00000 0.00005 0.00005 2.02542 D68 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D69 -2.02537 0.00000 0.00000 -0.00006 -0.00006 -2.02542 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86415 0.00001 0.00000 0.00047 0.00047 1.86462 D72 -2.30602 0.00001 0.00000 0.00040 0.00040 -2.30562 D73 -0.22451 0.00000 0.00000 0.00041 0.00041 -0.22410 D74 -1.86416 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D75 0.22450 0.00000 0.00000 -0.00040 -0.00040 0.22410 D76 2.30601 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D77 0.37486 -0.00001 0.00000 -0.00068 -0.00068 0.37417 D78 2.43388 0.00001 0.00000 -0.00037 -0.00037 2.43351 D79 -1.73776 0.00000 0.00000 -0.00063 -0.00063 -1.73839 D80 -0.37485 0.00001 0.00000 0.00068 0.00068 -0.37417 D81 -2.43388 -0.00001 0.00000 0.00037 0.00037 -2.43351 D82 1.73776 0.00000 0.00000 0.00063 0.00063 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001292 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-6.118486D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5573 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0974 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0941 -DE/DX = 0.0 ! ! R14 R(7,10) 1.556 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0974 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0941 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,19) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,20) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.2597 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.8346 -DE/DX = 0.0 ! ! A7 A(7,2,14) 111.0691 -DE/DX = 0.0 ! ! A8 A(7,2,17) 106.0767 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.7825 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.2597 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,15) 108.8345 -DE/DX = 0.0 ! ! A13 A(10,3,13) 111.069 -DE/DX = 0.0 ! ! A14 A(10,3,15) 106.0767 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.7827 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4405 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.5384 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.2239 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.3727 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.8328 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.8463 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.98 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.3728 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.5384 -DE/DX = 0.0 ! ! A27 A(3,10,12) 109.2238 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.8462 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.98 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.8328 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.3556 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5187 -DE/DX = 0.0 ! ! A33 A(3,15,19) 113.7506 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9965 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.2744 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9214 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5189 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.3556 -DE/DX = 0.0 ! ! A39 A(2,17,20) 113.7505 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9215 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.2743 -DE/DX = 0.0 ! ! A43 A(15,19,21) 108.7575 -DE/DX = 0.0 ! ! A44 A(17,20,21) 108.7575 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0348 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8076 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0784 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.7494 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.0746 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 57.126 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.2999 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -0.876 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -122.8246 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0007 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.9497 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.9499 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.3721 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.9377 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.7005 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.5407 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.1495 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.7877 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 59.7004 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 176.3906 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -61.9711 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -54.2165 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -177.2903 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 62.8135 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 62.0679 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -61.0059 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0979 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -177.8496 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 59.0765 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -60.8197 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.7484 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -122.2998 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.0757 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 0.8761 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -57.127 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 122.8248 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.7008 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.3723 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.9376 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.788 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.5405 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.1496 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 61.9708 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -59.7007 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -176.3908 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) 177.2901 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 54.2163 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -62.8135 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 61.0056 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -62.0681 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.098 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -59.0768 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 177.8495 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 60.8196 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0003 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 120.88 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.5727 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -120.8794 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0003 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 118.5476 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.5733 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -118.547 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0003 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0003 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 121.4964 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -122.4582 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -121.4958 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0003 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 116.0457 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 122.4588 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -116.0451 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0003 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 106.8079 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -132.1253 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -12.8636 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -106.8085 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 12.8632 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 132.1249 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 21.4777 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 139.4511 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -99.5661 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -21.4775 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -139.4509 -DE/DX = 0.0 ! ! 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002469,-0.00001019,-0.00000007,0.00000268|||@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 45 minutes 23.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 16:41:21 2018.