Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2212. 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 01-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoproductoptfreq.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 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=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60046 -0.67064 1.46987 C 0.72399 -1.30245 0.0992 C 0.72399 1.30245 0.0992 C 0.60047 0.67064 1.46987 C -0.42775 -0.77932 -0.8027 H -0.40459 -1.23396 -1.81051 C -0.42775 0.77932 -0.8027 H -0.40459 1.23396 -1.81051 H 0.70696 2.40845 0.14403 H 0.70696 -2.40845 0.14403 C 2.04029 0.77325 -0.53656 H 2.15614 1.16559 -1.56052 H 2.90158 1.15579 0.03921 C 2.04029 -0.77325 -0.53657 H 2.15613 -1.16559 -1.56053 H 2.90159 -1.1558 0.0392 O -1.72247 -1.15212 -0.28322 O -1.72246 1.15213 -0.28323 C -2.32566 0. 0.335 H -3.38843 0. 0.05837 H -2.10746 0. 1.4122 H 0.52258 1.3104 2.33451 H 0.52258 -1.3104 2.33451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,4) 1.3413 estimate D2E/DX2 ! ! R3 R(1,23) 1.0784 estimate D2E/DX2 ! ! R4 R(2,5) 1.5536 estimate D2E/DX2 ! ! R5 R(2,10) 1.107 estimate D2E/DX2 ! ! R6 R(2,14) 1.5546 estimate D2E/DX2 ! ! R7 R(3,4) 1.5143 estimate D2E/DX2 ! ! R8 R(3,7) 1.5536 estimate D2E/DX2 ! ! R9 R(3,9) 1.107 estimate D2E/DX2 ! ! R10 R(3,11) 1.5546 estimate D2E/DX2 ! ! R11 R(4,22) 1.0784 estimate D2E/DX2 ! ! R12 R(5,6) 1.1059 estimate D2E/DX2 ! ! R13 R(5,7) 1.5586 estimate D2E/DX2 ! ! R14 R(5,17) 1.444 estimate D2E/DX2 ! ! R15 R(7,8) 1.1059 estimate D2E/DX2 ! ! R16 R(7,18) 1.444 estimate D2E/DX2 ! ! R17 R(11,12) 1.1027 estimate D2E/DX2 ! ! R18 R(11,13) 1.1044 estimate D2E/DX2 ! ! R19 R(11,14) 1.5465 estimate D2E/DX2 ! ! R20 R(14,15) 1.1027 estimate D2E/DX2 ! ! R21 R(14,16) 1.1044 estimate D2E/DX2 ! ! R22 R(17,19) 1.4399 estimate D2E/DX2 ! ! R23 R(18,19) 1.4399 estimate D2E/DX2 ! ! R24 R(19,20) 1.0982 estimate D2E/DX2 ! ! R25 R(19,21) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6596 estimate D2E/DX2 ! ! A2 A(2,1,23) 118.9526 estimate D2E/DX2 ! ! A3 A(4,1,23) 126.3878 estimate D2E/DX2 ! ! A4 A(1,2,5) 108.9349 estimate D2E/DX2 ! ! A5 A(1,2,10) 112.2668 estimate D2E/DX2 ! ! A6 A(1,2,14) 107.2889 estimate D2E/DX2 ! ! A7 A(5,2,10) 110.3971 estimate D2E/DX2 ! ! A8 A(5,2,14) 106.0018 estimate D2E/DX2 ! ! A9 A(10,2,14) 111.6951 estimate D2E/DX2 ! ! A10 A(4,3,7) 108.9349 estimate D2E/DX2 ! ! A11 A(4,3,9) 112.2669 estimate D2E/DX2 ! ! A12 A(4,3,11) 107.2887 estimate D2E/DX2 ! ! A13 A(7,3,9) 110.3971 estimate D2E/DX2 ! ! A14 A(7,3,11) 106.0019 estimate D2E/DX2 ! ! A15 A(9,3,11) 111.6951 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6596 estimate D2E/DX2 ! ! A17 A(1,4,22) 126.3878 estimate D2E/DX2 ! ! A18 A(3,4,22) 118.9526 estimate D2E/DX2 ! ! A19 A(2,5,6) 112.0303 estimate D2E/DX2 ! ! A20 A(2,5,7) 109.6777 estimate D2E/DX2 ! ! A21 A(2,5,17) 111.6496 estimate D2E/DX2 ! ! A22 A(6,5,7) 114.2752 estimate D2E/DX2 ! ! A23 A(6,5,17) 103.9155 estimate D2E/DX2 ! ! A24 A(7,5,17) 104.9619 estimate D2E/DX2 ! ! A25 A(3,7,5) 109.6778 estimate D2E/DX2 ! ! A26 A(3,7,8) 112.0303 estimate D2E/DX2 ! ! A27 A(3,7,18) 111.6495 estimate D2E/DX2 ! ! A28 A(5,7,8) 114.2751 estimate D2E/DX2 ! ! A29 A(5,7,18) 104.9619 estimate D2E/DX2 ! ! A30 A(8,7,18) 103.9155 estimate D2E/DX2 ! ! A31 A(3,11,12) 110.3401 estimate D2E/DX2 ! ! A32 A(3,11,13) 109.2208 estimate D2E/DX2 ! ! A33 A(3,11,14) 109.9015 estimate D2E/DX2 ! ! A34 A(12,11,13) 106.1976 estimate D2E/DX2 ! ! A35 A(12,11,14) 110.8435 estimate D2E/DX2 ! ! A36 A(13,11,14) 110.2665 estimate D2E/DX2 ! ! A37 A(2,14,11) 109.9015 estimate D2E/DX2 ! ! A38 A(2,14,15) 110.34 estimate D2E/DX2 ! ! A39 A(2,14,16) 109.2209 estimate D2E/DX2 ! ! A40 A(11,14,15) 110.8435 estimate D2E/DX2 ! ! A41 A(11,14,16) 110.2665 estimate D2E/DX2 ! ! A42 A(15,14,16) 106.1975 estimate D2E/DX2 ! ! A43 A(5,17,19) 108.8734 estimate D2E/DX2 ! ! A44 A(7,18,19) 108.8734 estimate D2E/DX2 ! ! A45 A(17,19,18) 106.2826 estimate D2E/DX2 ! ! A46 A(17,19,20) 107.2919 estimate D2E/DX2 ! ! A47 A(17,19,21) 109.7328 estimate D2E/DX2 ! ! A48 A(18,19,20) 107.2919 estimate D2E/DX2 ! ! A49 A(18,19,21) 109.7327 estimate D2E/DX2 ! ! A50 A(20,19,21) 116.0408 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -56.6871 estimate D2E/DX2 ! ! D2 D(4,1,2,10) -179.2768 estimate D2E/DX2 ! ! D3 D(4,1,2,14) 57.6437 estimate D2E/DX2 ! ! D4 D(23,1,2,5) 123.3152 estimate D2E/DX2 ! ! D5 D(23,1,2,10) 0.7255 estimate D2E/DX2 ! ! D6 D(23,1,2,14) -122.3539 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0001 estimate D2E/DX2 ! ! D8 D(2,1,4,22) -179.9977 estimate D2E/DX2 ! ! D9 D(23,1,4,3) 179.9975 estimate D2E/DX2 ! ! D10 D(23,1,4,22) -0.0003 estimate D2E/DX2 ! ! D11 D(1,2,5,6) -178.2336 estimate D2E/DX2 ! ! D12 D(1,2,5,7) 53.7626 estimate D2E/DX2 ! ! D13 D(1,2,5,17) -62.1465 estimate D2E/DX2 ! ! D14 D(10,2,5,6) -54.5259 estimate D2E/DX2 ! ! D15 D(10,2,5,7) 177.4704 estimate D2E/DX2 ! ! D16 D(10,2,5,17) 61.5612 estimate D2E/DX2 ! ! D17 D(14,2,5,6) 66.6007 estimate D2E/DX2 ! ! D18 D(14,2,5,7) -61.403 estimate D2E/DX2 ! ! D19 D(14,2,5,17) -177.3122 estimate D2E/DX2 ! ! D20 D(1,2,14,11) -54.7317 estimate D2E/DX2 ! ! D21 D(1,2,14,15) -177.2647 estimate D2E/DX2 ! ! D22 D(1,2,14,16) 66.3562 estimate D2E/DX2 ! ! D23 D(5,2,14,11) 61.5514 estimate D2E/DX2 ! ! D24 D(5,2,14,15) -60.9815 estimate D2E/DX2 ! ! D25 D(5,2,14,16) -177.3606 estimate D2E/DX2 ! ! D26 D(10,2,14,11) -178.163 estimate D2E/DX2 ! ! D27 D(10,2,14,15) 59.304 estimate D2E/DX2 ! ! D28 D(10,2,14,16) -57.0751 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 56.687 estimate D2E/DX2 ! ! D30 D(7,3,4,22) -123.3151 estimate D2E/DX2 ! ! D31 D(9,3,4,1) 179.2767 estimate D2E/DX2 ! ! D32 D(9,3,4,22) -0.7254 estimate D2E/DX2 ! ! D33 D(11,3,4,1) -57.644 estimate D2E/DX2 ! ! D34 D(11,3,4,22) 122.354 estimate D2E/DX2 ! ! D35 D(4,3,7,5) -53.7625 estimate D2E/DX2 ! ! D36 D(4,3,7,8) 178.2338 estimate D2E/DX2 ! ! D37 D(4,3,7,18) 62.1467 estimate D2E/DX2 ! ! D38 D(9,3,7,5) -177.4703 estimate D2E/DX2 ! ! D39 D(9,3,7,8) 54.5259 estimate D2E/DX2 ! ! D40 D(9,3,7,18) -61.5611 estimate D2E/DX2 ! ! D41 D(11,3,7,5) 61.4031 estimate D2E/DX2 ! ! D42 D(11,3,7,8) -66.6006 estimate D2E/DX2 ! ! D43 D(11,3,7,18) 177.3123 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 177.2653 estimate D2E/DX2 ! ! D45 D(4,3,11,13) -66.3557 estimate D2E/DX2 ! ! D46 D(4,3,11,14) 54.7322 estimate D2E/DX2 ! ! D47 D(7,3,11,12) 60.9821 estimate D2E/DX2 ! ! D48 D(7,3,11,13) 177.3611 estimate D2E/DX2 ! ! D49 D(7,3,11,14) -61.551 estimate D2E/DX2 ! ! D50 D(9,3,11,12) -59.3035 estimate D2E/DX2 ! ! D51 D(9,3,11,13) 57.0756 estimate D2E/DX2 ! ! D52 D(9,3,11,14) 178.1635 estimate D2E/DX2 ! ! D53 D(2,5,7,3) -0.0001 estimate D2E/DX2 ! ! D54 D(2,5,7,8) 126.7468 estimate D2E/DX2 ! ! D55 D(2,5,7,18) -120.0746 estimate D2E/DX2 ! ! D56 D(6,5,7,3) -126.747 estimate D2E/DX2 ! ! D57 D(6,5,7,8) -0.0001 estimate D2E/DX2 ! ! D58 D(6,5,7,18) 113.1785 estimate D2E/DX2 ! ! D59 D(17,5,7,3) 120.0745 estimate D2E/DX2 ! ! D60 D(17,5,7,8) -113.1786 estimate D2E/DX2 ! ! D61 D(17,5,7,18) -0.0001 estimate D2E/DX2 ! ! D62 D(2,5,17,19) 103.9075 estimate D2E/DX2 ! ! D63 D(6,5,17,19) -135.1544 estimate D2E/DX2 ! ! D64 D(7,5,17,19) -14.848 estimate D2E/DX2 ! ! D65 D(3,7,18,19) -103.9075 estimate D2E/DX2 ! ! D66 D(5,7,18,19) 14.848 estimate D2E/DX2 ! ! D67 D(8,7,18,19) 135.1544 estimate D2E/DX2 ! ! D68 D(3,11,14,2) -0.0003 estimate D2E/DX2 ! ! D69 D(3,11,14,15) 122.2344 estimate D2E/DX2 ! ! D70 D(3,11,14,16) -120.458 estimate D2E/DX2 ! ! D71 D(12,11,14,2) -122.2351 estimate D2E/DX2 ! ! D72 D(12,11,14,15) -0.0004 estimate D2E/DX2 ! ! D73 D(12,11,14,16) 117.3071 estimate D2E/DX2 ! ! D74 D(13,11,14,2) 120.4573 estimate D2E/DX2 ! ! D75 D(13,11,14,15) -117.308 estimate D2E/DX2 ! ! D76 D(13,11,14,16) -0.0005 estimate D2E/DX2 ! ! D77 D(5,17,19,18) 24.3758 estimate D2E/DX2 ! ! D78 D(5,17,19,20) 138.9109 estimate D2E/DX2 ! ! D79 D(5,17,19,21) -94.2089 estimate D2E/DX2 ! ! D80 D(7,18,19,17) -24.3759 estimate D2E/DX2 ! ! D81 D(7,18,19,20) -138.911 estimate D2E/DX2 ! ! D82 D(7,18,19,21) 94.2089 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600464 -0.670636 1.469868 2 6 0 0.723988 -1.302453 0.099196 3 6 0 0.723988 1.302452 0.099196 4 6 0 0.600465 0.670635 1.469868 5 6 0 -0.427752 -0.779320 -0.802698 6 1 0 -0.404591 -1.233960 -1.810510 7 6 0 -0.427751 0.779318 -0.802699 8 1 0 -0.404588 1.233956 -1.810512 9 1 0 0.706963 2.408449 0.144031 10 1 0 0.706964 -2.408450 0.144033 11 6 0 2.040293 0.773247 -0.536562 12 1 0 2.156144 1.165594 -1.560523 13 1 0 2.901584 1.155790 0.039208 14 6 0 2.040291 -0.773247 -0.536566 15 1 0 2.156134 -1.165588 -1.560530 16 1 0 2.901586 -1.155795 0.039195 17 8 0 -1.722465 -1.152124 -0.283224 18 8 0 -1.722464 1.152125 -0.283227 19 6 0 -2.325659 0.000001 0.335003 20 1 0 -3.388427 0.000001 0.058369 21 1 0 -2.107465 0.000003 1.412203 22 1 0 0.522580 1.310397 2.334506 23 1 0 0.522582 -1.310398 2.334506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514329 0.000000 3 C 2.405634 2.604905 0.000000 4 C 1.341271 2.405634 1.514329 0.000000 5 C 2.496717 1.553572 2.544345 2.885161 0.000000 6 H 3.476830 2.219315 3.369578 3.924092 1.105857 7 C 2.885161 2.544344 1.553572 2.496718 1.558638 8 H 3.924091 3.369575 2.219315 3.476831 2.251556 9 H 3.354095 3.711212 1.107036 2.188420 3.513651 10 H 2.188419 1.107036 3.711212 3.354094 2.199533 11 C 2.860711 2.538775 1.554640 2.471719 2.927890 12 H 3.869774 3.301060 2.196467 3.442149 3.321672 13 H 3.267686 3.284582 2.183354 2.752692 3.941819 14 C 2.471722 1.554640 2.538774 2.860712 2.482358 15 H 3.442150 2.196466 3.301053 3.869772 2.720290 16 H 2.752702 2.183356 3.284587 3.267695 3.454708 17 O 2.949773 2.480721 3.486592 3.433917 1.443994 18 O 3.433918 3.486593 2.480720 2.949775 2.382564 19 C 3.209341 3.324506 3.324505 3.209341 2.346008 20 H 4.284079 4.313932 4.313931 4.284080 3.180310 21 H 2.790334 3.381938 3.381935 2.790333 2.886965 22 H 2.162905 3.444439 2.244379 1.078406 3.887428 23 H 1.078406 2.244379 3.444439 2.162905 3.320727 6 7 8 9 10 6 H 0.000000 7 C 2.251557 0.000000 8 H 2.467916 1.105857 0.000000 9 H 4.280529 2.199532 2.536773 0.000000 10 H 2.536773 3.513651 4.280527 4.816899 0.000000 11 C 3.410173 2.482359 2.795111 2.216949 3.516272 12 H 3.518198 2.720298 2.573814 2.559359 4.216565 13 H 4.479191 3.454708 3.789241 2.529131 4.187022 14 C 2.795110 2.927886 3.410167 3.516272 2.216949 15 H 2.573806 3.321661 3.518181 4.216558 2.559362 16 H 3.789238 3.941818 4.479187 4.187027 2.529131 17 O 2.018933 2.382563 3.124546 4.331553 2.768218 18 O 3.124545 1.443994 2.018934 2.768215 4.331555 19 C 3.133112 2.346008 3.133112 3.877356 3.877358 20 H 3.730770 3.180311 3.730772 4.751861 4.751863 21 H 3.848158 2.886964 3.848158 3.915339 3.915343 22 H 4.951218 3.320727 4.248136 2.457213 4.319953 23 H 4.248135 3.887429 4.951218 4.319954 2.457211 11 12 13 14 15 11 C 0.000000 12 H 1.102658 0.000000 13 H 1.104388 1.764913 0.000000 14 C 1.546494 2.195681 2.189640 0.000000 15 H 2.195680 2.331182 2.916102 1.102657 0.000000 16 H 2.189640 2.916098 2.311585 1.104388 1.764912 17 O 4.234334 4.695414 5.178055 3.790259 4.083531 18 O 3.790260 4.083536 4.635278 4.234331 4.695404 19 C 4.518747 5.003817 5.361661 4.518746 5.003810 20 H 5.515692 5.892511 6.395346 5.515690 5.892503 21 H 4.647525 5.326731 5.320858 4.647526 5.326727 22 H 3.291658 4.226198 3.309374 3.858507 4.895948 23 H 3.858504 4.895949 4.124333 3.291660 4.226200 16 17 18 19 20 16 H 0.000000 17 O 4.635279 0.000000 18 O 5.178058 2.304249 0.000000 19 C 5.361666 1.439944 1.439945 0.000000 20 H 6.395350 2.054144 2.054145 1.098181 0.000000 21 H 5.320866 2.085688 2.085688 1.099076 1.863795 22 H 4.124345 4.237540 3.452216 3.718550 4.711042 23 H 3.309383 3.452216 4.237544 3.718553 4.711044 21 22 23 21 H 0.000000 22 H 3.079758 0.000000 23 H 3.079763 2.620795 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 -0.600464 0.670636 1.469868 2 6 0 -0.723988 1.302453 0.099196 3 6 0 -0.723988 -1.302452 0.099196 4 6 0 -0.600465 -0.670635 1.469868 5 6 0 0.427752 0.779320 -0.802698 6 1 0 0.404591 1.233960 -1.810510 7 6 0 0.427751 -0.779318 -0.802699 8 1 0 0.404588 -1.233956 -1.810512 9 1 0 -0.706963 -2.408449 0.144031 10 1 0 -0.706964 2.408450 0.144033 11 6 0 -2.040293 -0.773247 -0.536562 12 1 0 -2.156144 -1.165594 -1.560523 13 1 0 -2.901584 -1.155790 0.039208 14 6 0 -2.040291 0.773247 -0.536566 15 1 0 -2.156134 1.165588 -1.560530 16 1 0 -2.901586 1.155795 0.039195 17 8 0 1.722465 1.152124 -0.283224 18 8 0 1.722464 -1.152125 -0.283227 19 6 0 2.325659 -0.000001 0.335003 20 1 0 3.388427 -0.000001 0.058369 21 1 0 2.107465 -0.000003 1.412203 22 1 0 -0.522580 -1.310397 2.334506 23 1 0 -0.522582 1.310398 2.334506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267998 1.1690403 1.0616014 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 673.3973263202 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) = -500.580887332 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -- -19.14337 -19.14337 -10.27061 -10.23981 -10.23963 Alpha occ. eigenvalues -- -10.19461 -10.19459 -10.18917 -10.18898 -10.18421 Alpha occ. eigenvalues -- -10.18338 -1.06224 -0.97501 -0.86200 -0.74927 Alpha occ. eigenvalues -- -0.74902 -0.74084 -0.63563 -0.60870 -0.59306 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49652 -0.49605 -0.47691 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42449 -0.41250 -0.39979 Alpha occ. eigenvalues -- -0.38815 -0.38000 -0.37527 -0.34915 -0.34167 Alpha occ. eigenvalues -- -0.31702 -0.30646 -0.30447 -0.26332 -0.25400 Alpha occ. eigenvalues -- -0.23229 Alpha virt. eigenvalues -- 0.01466 0.07642 0.09042 0.11842 0.12092 Alpha virt. eigenvalues -- 0.13804 0.13869 0.14089 0.15924 0.16032 Alpha virt. eigenvalues -- 0.16436 0.18114 0.18347 0.19325 0.20294 Alpha virt. eigenvalues -- 0.20973 0.22030 0.22515 0.23259 0.23919 Alpha virt. eigenvalues -- 0.25371 0.28707 0.30584 0.34309 0.40808 Alpha virt. eigenvalues -- 0.41241 0.48269 0.50693 0.52662 0.53343 Alpha virt. eigenvalues -- 0.53518 0.56050 0.56511 0.58065 0.59863 Alpha virt. eigenvalues -- 0.60460 0.61542 0.63629 0.64227 0.65564 Alpha virt. eigenvalues -- 0.68558 0.68663 0.70676 0.73095 0.74870 Alpha virt. eigenvalues -- 0.79249 0.80420 0.81910 0.82148 0.84078 Alpha virt. eigenvalues -- 0.84227 0.85023 0.85281 0.85978 0.86780 Alpha virt. eigenvalues -- 0.88550 0.89113 0.90069 0.91515 0.93342 Alpha virt. eigenvalues -- 0.94733 0.95290 0.97232 0.98340 1.01668 Alpha virt. eigenvalues -- 1.06242 1.10886 1.11583 1.14437 1.17303 Alpha virt. eigenvalues -- 1.19063 1.21351 1.26273 1.28294 1.30350 Alpha virt. eigenvalues -- 1.39417 1.39424 1.47815 1.48996 1.50927 Alpha virt. eigenvalues -- 1.58535 1.62194 1.64333 1.68479 1.70450 Alpha virt. eigenvalues -- 1.70810 1.71064 1.74889 1.75292 1.76030 Alpha virt. eigenvalues -- 1.80419 1.82719 1.83034 1.86336 1.86755 Alpha virt. eigenvalues -- 1.92185 1.95424 1.96255 1.96585 1.98460 Alpha virt. eigenvalues -- 2.02638 2.03337 2.05962 2.06124 2.10111 Alpha virt. eigenvalues -- 2.10344 2.13533 2.20944 2.22004 2.22759 Alpha virt. eigenvalues -- 2.24048 2.27055 2.28999 2.30060 2.36073 Alpha virt. eigenvalues -- 2.39361 2.40488 2.43609 2.43863 2.46802 Alpha virt. eigenvalues -- 2.47783 2.54236 2.59403 2.61439 2.65732 Alpha virt. eigenvalues -- 2.66311 2.69372 2.69554 2.70080 2.74802 Alpha virt. eigenvalues -- 2.77591 2.84210 2.86882 2.89209 2.92704 Alpha virt. eigenvalues -- 2.97439 3.13476 4.00078 4.17339 4.18038 Alpha virt. eigenvalues -- 4.26865 4.30015 4.42952 4.43186 4.56433 Alpha virt. eigenvalues -- 4.56630 4.71897 4.98228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947451 0.358636 -0.042493 0.660044 -0.026556 0.005471 2 C 0.358636 5.078300 0.006066 -0.042493 0.340669 -0.057029 3 C -0.042493 0.006066 5.078300 0.358636 -0.047053 0.002812 4 C 0.660044 -0.042493 0.358636 4.947452 -0.027353 0.000679 5 C -0.026556 0.340669 -0.047053 -0.027353 4.900638 0.365940 6 H 0.005471 -0.057029 0.002812 0.000679 0.365940 0.615760 7 C -0.027353 -0.047054 0.340669 -0.026556 0.324504 -0.032268 8 H 0.000679 0.002812 -0.057029 0.005471 -0.032268 -0.004904 9 H 0.005948 0.000119 0.369023 -0.036162 0.005010 -0.000145 10 H -0.036162 0.369023 0.000119 0.005948 -0.035656 -0.003873 11 C -0.031485 -0.043302 0.324296 -0.031743 -0.015264 0.000281 12 H 0.000990 0.001164 -0.035460 0.005329 0.001406 -0.000351 13 H 0.002188 0.001585 -0.025638 -0.004831 0.000212 0.000020 14 C -0.031743 0.324296 -0.043302 -0.031485 -0.036251 0.000324 15 H 0.005329 -0.035460 0.001164 0.000990 -0.004655 0.005107 16 H -0.004831 -0.025638 0.001585 0.002188 0.003858 -0.000218 17 O 0.005853 -0.050874 0.000026 -0.001083 0.239114 -0.042962 18 O -0.001083 0.000026 -0.050874 0.005853 -0.036101 0.002221 19 C -0.000442 -0.000429 -0.000429 -0.000442 -0.054748 0.006333 20 H 0.000435 -0.000393 -0.000393 0.000435 0.003498 0.000139 21 H 0.001986 0.002875 0.002875 0.001986 0.000785 -0.000474 22 H -0.046749 0.005168 -0.044182 0.369078 0.000100 0.000017 23 H 0.369079 -0.044182 0.005168 -0.046749 0.002320 -0.000168 7 8 9 10 11 12 1 C -0.027353 0.000679 0.005948 -0.036162 -0.031485 0.000990 2 C -0.047054 0.002812 0.000119 0.369023 -0.043302 0.001164 3 C 0.340669 -0.057029 0.369023 0.000119 0.324296 -0.035460 4 C -0.026556 0.005471 -0.036162 0.005948 -0.031743 0.005329 5 C 0.324504 -0.032268 0.005010 -0.035656 -0.015264 0.001406 6 H -0.032268 -0.004904 -0.000145 -0.003873 0.000281 -0.000351 7 C 4.900638 0.365940 -0.035656 0.005010 -0.036251 -0.004655 8 H 0.365940 0.615760 -0.003873 -0.000145 0.000324 0.005107 9 H -0.035656 -0.003873 0.604978 0.000002 -0.035495 -0.001909 10 H 0.005010 -0.000145 0.000002 0.604978 0.005143 -0.000145 11 C -0.036251 0.000324 -0.035495 0.005143 5.119545 0.360646 12 H -0.004655 0.005107 -0.001909 -0.000145 0.360646 0.608029 13 H 0.003858 -0.000218 -0.002444 -0.000131 0.365775 -0.037328 14 C -0.015264 0.000281 0.005143 -0.035495 0.350708 -0.033251 15 H 0.001406 -0.000351 -0.000145 -0.001909 -0.033251 -0.008944 16 H 0.000212 0.000020 -0.000131 -0.002444 -0.031505 0.004490 17 O -0.036101 0.002221 -0.000059 0.000566 0.000216 0.000001 18 O 0.239114 -0.042961 0.000566 -0.000059 0.002986 0.000057 19 C -0.054748 0.006333 -0.000357 -0.000357 -0.000067 -0.000004 20 H 0.003498 0.000139 -0.000002 -0.000002 0.000013 0.000000 21 H 0.000785 -0.000474 0.000105 0.000105 -0.000109 -0.000003 22 H 0.002320 -0.000168 -0.005900 -0.000128 0.003129 -0.000190 23 H 0.000100 0.000017 -0.000128 -0.005900 -0.000074 0.000019 13 14 15 16 17 18 1 C 0.002188 -0.031743 0.005329 -0.004831 0.005853 -0.001083 2 C 0.001585 0.324296 -0.035460 -0.025638 -0.050874 0.000026 3 C -0.025638 -0.043302 0.001164 0.001585 0.000026 -0.050874 4 C -0.004831 -0.031485 0.000990 0.002188 -0.001083 0.005853 5 C 0.000212 -0.036251 -0.004655 0.003858 0.239114 -0.036101 6 H 0.000020 0.000324 0.005107 -0.000218 -0.042962 0.002221 7 C 0.003858 -0.015264 0.001406 0.000212 -0.036101 0.239114 8 H -0.000218 0.000281 -0.000351 0.000020 0.002221 -0.042961 9 H -0.002444 0.005143 -0.000145 -0.000131 -0.000059 0.000566 10 H -0.000131 -0.035495 -0.001909 -0.002444 0.000566 -0.000059 11 C 0.365775 0.350708 -0.033251 -0.031505 0.000216 0.002986 12 H -0.037328 -0.033251 -0.008944 0.004490 0.000001 0.000057 13 H 0.590355 -0.031505 0.004490 -0.010916 0.000001 -0.000063 14 C -0.031505 5.119545 0.360646 0.365775 0.002986 0.000216 15 H 0.004490 0.360646 0.608029 -0.037328 0.000057 0.000001 16 H -0.010916 0.365775 -0.037328 0.590355 -0.000063 0.000001 17 O 0.000001 0.002986 0.000057 -0.000063 8.276418 -0.048513 18 O -0.000063 0.000216 0.000001 0.000001 -0.048513 8.276418 19 C 0.000002 -0.000067 -0.000004 0.000002 0.254589 0.254589 20 H 0.000000 0.000013 0.000000 0.000000 -0.033399 -0.033399 21 H 0.000002 -0.000109 -0.000003 0.000002 -0.049110 -0.049110 22 H 0.000596 -0.000074 0.000019 -0.000019 -0.000030 0.000197 23 H -0.000019 0.003129 -0.000190 0.000596 0.000197 -0.000030 19 20 21 22 23 1 C -0.000442 0.000435 0.001986 -0.046749 0.369079 2 C -0.000429 -0.000393 0.002875 0.005168 -0.044182 3 C -0.000429 -0.000393 0.002875 -0.044182 0.005168 4 C -0.000442 0.000435 0.001986 0.369078 -0.046749 5 C -0.054748 0.003498 0.000785 0.000100 0.002320 6 H 0.006333 0.000139 -0.000474 0.000017 -0.000168 7 C -0.054748 0.003498 0.000785 0.002320 0.000100 8 H 0.006333 0.000139 -0.000474 -0.000168 0.000017 9 H -0.000357 -0.000002 0.000105 -0.005900 -0.000128 10 H -0.000357 -0.000002 0.000105 -0.000128 -0.005900 11 C -0.000067 0.000013 -0.000109 0.003129 -0.000074 12 H -0.000004 0.000000 -0.000003 -0.000190 0.000019 13 H 0.000002 0.000000 0.000002 0.000596 -0.000019 14 C -0.000067 0.000013 -0.000109 -0.000074 0.003129 15 H -0.000004 0.000000 -0.000003 0.000019 -0.000190 16 H 0.000002 0.000000 0.000002 -0.000019 0.000596 17 O 0.254589 -0.033399 -0.049110 -0.000030 0.000197 18 O 0.254589 -0.033399 -0.049110 0.000197 -0.000030 19 C 4.664934 0.363673 0.353349 -0.000157 -0.000157 20 H 0.363673 0.608277 -0.058028 -0.000003 -0.000003 21 H 0.353349 -0.058028 0.656760 0.000418 0.000418 22 H -0.000157 -0.000003 0.000418 0.589164 -0.006047 23 H -0.000157 -0.000003 0.000418 -0.006047 0.589164 Mulliken charges: 1 1 C -0.115192 2 C -0.143886 3 C -0.143886 4 C -0.115192 5 C 0.127853 6 H 0.137289 7 C 0.127852 8 H 0.137288 9 H 0.131513 10 H 0.131513 11 C -0.274517 12 H 0.135003 13 H 0.144011 14 C -0.274517 15 H 0.135003 16 H 0.144011 17 O -0.520051 18 O -0.520051 19 C 0.208605 20 H 0.145500 21 H 0.134970 22 H 0.133440 23 H 0.133440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018248 2 C -0.012373 3 C -0.012372 4 C 0.018248 5 C 0.265141 7 C 0.265141 11 C 0.004497 14 C 0.004497 17 O -0.520051 18 O -0.520051 19 C 0.489075 Electronic spatial extent (au): = 1341.5427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7057 Y= 0.0000 Z= 0.1952 Tot= 1.7169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1540 YY= -66.7088 ZZ= -61.9986 XY= 0.0000 XZ= 2.0695 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2002 YY= -1.7550 ZZ= 2.9552 XY= 0.0000 XZ= 2.0695 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8026 YYY= 0.0000 ZZZ= -2.0009 XYY= -6.9882 XXY= 0.0000 XXZ= 3.5980 XZZ= 5.4080 YZZ= 0.0000 YYZ= 1.8642 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7969 YYYY= -449.8755 ZZZZ= -349.9375 XXXY= -0.0001 XXXZ= 5.3153 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.1342 ZZZY= 0.0000 XXYY= -251.4153 XXZZ= -221.3229 YYZZ= -127.8264 XXYZ= 0.0000 YYXZ= -1.2531 ZZXY= 0.0000 N-N= 6.733973263202D+02 E-N=-2.512013686492D+03 KE= 4.958020288376D+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 -0.000443270 0.002697303 -0.006688074 2 6 0.001092224 -0.001341635 -0.004599581 3 6 0.001092295 0.001341552 -0.004599771 4 6 -0.000444014 -0.002697130 -0.006687869 5 6 -0.013335368 -0.006330105 0.003941528 6 1 0.006623821 0.005488922 0.004976088 7 6 -0.013335331 0.006330273 0.003941395 8 1 0.006623793 -0.005488888 0.004976203 9 1 -0.000210488 -0.008707840 -0.001217520 10 1 -0.000210478 0.008707861 -0.001217732 11 6 0.008625661 0.008363876 -0.000590110 12 1 -0.001631452 -0.000831315 0.002861245 13 1 -0.005029538 -0.001261758 -0.003097759 14 6 0.008625826 -0.008363874 -0.000590063 15 1 -0.001631417 0.000831187 0.002861158 16 1 -0.005029730 0.001261770 -0.003097650 17 8 -0.002124755 0.012053682 0.005361002 18 8 -0.002124852 -0.012054037 0.005361032 19 6 0.020165866 0.000000249 -0.023159032 20 1 0.001493382 0.000000031 0.008248255 21 1 -0.007744955 -0.000000057 -0.001523088 22 1 -0.000523523 -0.000316692 0.007270118 23 1 -0.000523696 0.000316625 0.007270224 ------------------------------------------------------------------- Cartesian Forces: Max 0.023159032 RMS 0.006478959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014000574 RMS 0.002954164 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 0.01209 0.01318 0.01623 Eigenvalues --- 0.01904 0.01918 0.02698 0.03168 0.03626 Eigenvalues --- 0.03986 0.04480 0.04524 0.04908 0.04909 Eigenvalues --- 0.04917 0.05037 0.05514 0.06869 0.07309 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08365 Eigenvalues --- 0.08528 0.08782 0.09459 0.10154 0.10229 Eigenvalues --- 0.11380 0.11858 0.12318 0.16000 0.16000 Eigenvalues --- 0.16724 0.18437 0.20529 0.23538 0.24158 Eigenvalues --- 0.25521 0.25753 0.27076 0.27418 0.28076 Eigenvalues --- 0.30089 0.32916 0.32916 0.33043 0.33043 Eigenvalues --- 0.33201 0.33202 0.33390 0.33390 0.33784 Eigenvalues --- 0.33884 0.35845 0.36041 0.36188 0.36188 Eigenvalues --- 0.39007 0.39101 0.50977 RFO step: Lambda=-7.60488120D-03 EMin= 3.63905244D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03196089 RMS(Int)= 0.00079691 Iteration 2 RMS(Cart)= 0.00076922 RMS(Int)= 0.00031561 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86167 -0.00009 0.00000 -0.00166 -0.00179 2.85987 R2 2.53463 -0.00469 0.00000 -0.00992 -0.01026 2.52438 R3 2.03789 0.00568 0.00000 0.01537 0.01537 2.05326 R4 2.93583 -0.00291 0.00000 -0.01052 -0.01040 2.92542 R5 2.09200 -0.00875 0.00000 -0.02597 -0.02597 2.06603 R6 2.93784 0.00086 0.00000 0.00448 0.00448 2.94232 R7 2.86167 -0.00009 0.00000 -0.00166 -0.00179 2.85987 R8 2.93583 -0.00291 0.00000 -0.01052 -0.01040 2.92542 R9 2.09200 -0.00875 0.00000 -0.02597 -0.02597 2.06603 R10 2.93784 0.00086 0.00000 0.00448 0.00448 2.94232 R11 2.03789 0.00568 0.00000 0.01537 0.01537 2.05326 R12 2.08977 -0.00665 0.00000 -0.01968 -0.01968 2.07009 R13 2.94540 -0.00410 0.00000 -0.01639 -0.01621 2.92919 R14 2.72875 -0.00603 0.00000 -0.01536 -0.01540 2.71335 R15 2.08977 -0.00665 0.00000 -0.01968 -0.01968 2.07009 R16 2.72875 -0.00603 0.00000 -0.01536 -0.01540 2.71335 R17 2.08372 -0.00312 0.00000 -0.00915 -0.00915 2.07457 R18 2.08699 -0.00597 0.00000 -0.01759 -0.01759 2.06940 R19 2.92245 0.00291 0.00000 0.01422 0.01420 2.93665 R20 2.08372 -0.00312 0.00000 -0.00915 -0.00915 2.07457 R21 2.08699 -0.00597 0.00000 -0.01759 -0.01759 2.06940 R22 2.72110 -0.01400 0.00000 -0.03409 -0.03395 2.68715 R23 2.72110 -0.01400 0.00000 -0.03409 -0.03395 2.68715 R24 2.07526 -0.00352 0.00000 -0.01017 -0.01017 2.06509 R25 2.07695 -0.00303 0.00000 -0.00877 -0.00877 2.06818 A1 2.00119 -0.00011 0.00000 -0.00604 -0.00601 1.99518 A2 2.07611 0.00472 0.00000 0.03085 0.03084 2.10695 A3 2.20588 -0.00461 0.00000 -0.02481 -0.02483 2.18105 A4 1.90127 -0.00118 0.00000 0.00099 0.00105 1.90232 A5 1.95943 0.00054 0.00000 0.00226 0.00216 1.96159 A6 1.87254 0.00144 0.00000 0.01366 0.01366 1.88621 A7 1.92679 -0.00050 0.00000 -0.01225 -0.01232 1.91447 A8 1.85008 0.00148 0.00000 0.00714 0.00703 1.85711 A9 1.94945 -0.00169 0.00000 -0.01069 -0.01066 1.93879 A10 1.90127 -0.00118 0.00000 0.00099 0.00105 1.90233 A11 1.95943 0.00054 0.00000 0.00225 0.00216 1.96159 A12 1.87254 0.00144 0.00000 0.01366 0.01367 1.88621 A13 1.92679 -0.00050 0.00000 -0.01225 -0.01232 1.91447 A14 1.85008 0.00148 0.00000 0.00714 0.00703 1.85711 A15 1.94945 -0.00169 0.00000 -0.01069 -0.01066 1.93879 A16 2.00119 -0.00011 0.00000 -0.00604 -0.00601 1.99518 A17 2.20588 -0.00461 0.00000 -0.02481 -0.02483 2.18105 A18 2.07612 0.00472 0.00000 0.03085 0.03084 2.10695 A19 1.95530 -0.00291 0.00000 -0.03952 -0.04097 1.91432 A20 1.91424 0.00013 0.00000 -0.00348 -0.00359 1.91065 A21 1.94865 0.00295 0.00000 0.03696 0.03685 1.98551 A22 1.99448 -0.00025 0.00000 -0.02988 -0.03119 1.96329 A23 1.81367 0.00193 0.00000 0.04116 0.04195 1.85562 A24 1.83193 -0.00147 0.00000 0.00240 0.00216 1.83409 A25 1.91424 0.00013 0.00000 -0.00348 -0.00359 1.91065 A26 1.95530 -0.00291 0.00000 -0.03952 -0.04097 1.91432 A27 1.94865 0.00295 0.00000 0.03696 0.03685 1.98551 A28 1.99448 -0.00025 0.00000 -0.02988 -0.03119 1.96329 A29 1.83193 -0.00147 0.00000 0.00240 0.00216 1.83409 A30 1.81367 0.00193 0.00000 0.04116 0.04195 1.85562 A31 1.92580 -0.00035 0.00000 -0.01040 -0.01045 1.91535 A32 1.90626 0.00023 0.00000 0.00189 0.00195 1.90821 A33 1.91814 -0.00160 0.00000 -0.01086 -0.01087 1.90727 A34 1.85350 -0.00007 0.00000 0.00497 0.00494 1.85843 A35 1.93458 0.00066 0.00000 0.00201 0.00190 1.93648 A36 1.92451 0.00121 0.00000 0.01305 0.01299 1.93751 A37 1.91814 -0.00160 0.00000 -0.01086 -0.01087 1.90727 A38 1.92580 -0.00035 0.00000 -0.01040 -0.01045 1.91535 A39 1.90626 0.00023 0.00000 0.00189 0.00195 1.90821 A40 1.93458 0.00066 0.00000 0.00201 0.00190 1.93648 A41 1.92451 0.00121 0.00000 0.01305 0.01300 1.93751 A42 1.85350 -0.00007 0.00000 0.00498 0.00494 1.85843 A43 1.90020 -0.00072 0.00000 -0.01062 -0.01039 1.88981 A44 1.90020 -0.00072 0.00000 -0.01062 -0.01039 1.88981 A45 1.85498 0.00456 0.00000 0.02627 0.02595 1.88093 A46 1.87260 0.00103 0.00000 0.01718 0.01651 1.88911 A47 1.91520 0.00088 0.00000 0.00915 0.00887 1.92407 A48 1.87260 0.00103 0.00000 0.01718 0.01651 1.88911 A49 1.91520 0.00088 0.00000 0.00915 0.00887 1.92407 A50 2.02529 -0.00738 0.00000 -0.07079 -0.07077 1.95452 D1 -0.98938 -0.00083 0.00000 -0.00810 -0.00813 -0.99751 D2 -3.12897 0.00028 0.00000 0.00526 0.00533 -3.12364 D3 1.00607 0.00106 0.00000 0.00780 0.00785 1.01392 D4 2.15226 -0.00090 0.00000 -0.00608 -0.00611 2.14614 D5 0.01266 0.00022 0.00000 0.00728 0.00735 0.02001 D6 -2.13548 0.00099 0.00000 0.00981 0.00986 -2.12562 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14155 -0.00007 0.00000 0.00220 0.00212 -3.13943 D9 3.14155 0.00007 0.00000 -0.00220 -0.00212 3.13943 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.11076 -0.00159 0.00000 -0.06345 -0.06280 3.10962 D12 0.93833 0.00088 0.00000 0.00935 0.00931 0.94764 D13 -1.08466 0.00086 0.00000 -0.01328 -0.01341 -1.09807 D14 -0.95166 -0.00205 0.00000 -0.06804 -0.06747 -1.01912 D15 3.09744 0.00042 0.00000 0.00476 0.00464 3.10208 D16 1.07445 0.00041 0.00000 -0.01787 -0.01808 1.05637 D17 1.16240 -0.00346 0.00000 -0.08344 -0.08290 1.07950 D18 -1.07169 -0.00099 0.00000 -0.01064 -0.01079 -1.08247 D19 -3.09468 -0.00101 0.00000 -0.03327 -0.03351 -3.12819 D20 -0.95525 -0.00020 0.00000 -0.00535 -0.00540 -0.96064 D21 -3.09385 0.00027 0.00000 0.00634 0.00616 -3.08769 D22 1.15813 0.00043 0.00000 0.00516 0.00504 1.16317 D23 1.07428 -0.00016 0.00000 0.00575 0.00598 1.08025 D24 -1.06433 0.00032 0.00000 0.01743 0.01753 -1.04680 D25 -3.09553 0.00047 0.00000 0.01626 0.01641 -3.07912 D26 -3.10953 -0.00079 0.00000 -0.01069 -0.01056 -3.12010 D27 1.03505 -0.00031 0.00000 0.00099 0.00099 1.03604 D28 -0.99615 -0.00016 0.00000 -0.00018 -0.00013 -0.99628 D29 0.98937 0.00083 0.00000 0.00810 0.00813 0.99751 D30 -2.15225 0.00090 0.00000 0.00608 0.00611 -2.14614 D31 3.12897 -0.00028 0.00000 -0.00526 -0.00533 3.12364 D32 -0.01266 -0.00022 0.00000 -0.00728 -0.00735 -0.02001 D33 -1.00608 -0.00106 0.00000 -0.00779 -0.00784 -1.01392 D34 2.13548 -0.00099 0.00000 -0.00982 -0.00986 2.12562 D35 -0.93833 -0.00088 0.00000 -0.00935 -0.00931 -0.94764 D36 3.11077 0.00159 0.00000 0.06345 0.06280 -3.10962 D37 1.08467 -0.00086 0.00000 0.01327 0.01341 1.09808 D38 -3.09744 -0.00042 0.00000 -0.00475 -0.00464 -3.10208 D39 0.95166 0.00205 0.00000 0.06804 0.06747 1.01912 D40 -1.07444 -0.00041 0.00000 0.01787 0.01808 -1.05637 D41 1.07169 0.00099 0.00000 0.01064 0.01079 1.08248 D42 -1.16240 0.00346 0.00000 0.08344 0.08290 -1.07950 D43 3.09468 0.00101 0.00000 0.03327 0.03351 3.12819 D44 3.09386 -0.00027 0.00000 -0.00634 -0.00616 3.08770 D45 -1.15812 -0.00043 0.00000 -0.00517 -0.00504 -1.16316 D46 0.95526 0.00020 0.00000 0.00534 0.00539 0.96065 D47 1.06434 -0.00032 0.00000 -0.01743 -0.01753 1.04681 D48 3.09554 -0.00047 0.00000 -0.01626 -0.01641 3.07913 D49 -1.07427 0.00016 0.00000 -0.00575 -0.00598 -1.08024 D50 -1.03504 0.00031 0.00000 -0.00099 -0.00099 -1.03603 D51 0.99616 0.00016 0.00000 0.00018 0.00013 0.99629 D52 3.10954 0.00079 0.00000 0.01069 0.01056 3.12010 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.21215 -0.00401 0.00000 -0.07955 -0.07920 2.13295 D55 -2.09570 -0.00271 0.00000 -0.04321 -0.04307 -2.13877 D56 -2.21215 0.00401 0.00000 0.07955 0.07920 -2.13295 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 1.97534 0.00130 0.00000 0.03635 0.03613 2.01147 D59 2.09569 0.00271 0.00000 0.04321 0.04307 2.13877 D60 -1.97534 -0.00130 0.00000 -0.03635 -0.03613 -2.01147 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.81353 0.00154 0.00000 0.03107 0.03118 1.84471 D63 -2.35889 0.00078 0.00000 0.02836 0.02913 -2.32976 D64 -0.25915 0.00073 0.00000 0.01448 0.01421 -0.24494 D65 -1.81353 -0.00154 0.00000 -0.03107 -0.03118 -1.84471 D66 0.25915 -0.00073 0.00000 -0.01448 -0.01421 0.24494 D67 2.35889 -0.00078 0.00000 -0.02836 -0.02912 2.32977 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.13339 -0.00109 0.00000 -0.01915 -0.01913 2.11426 D70 -2.10239 -0.00002 0.00000 -0.00370 -0.00364 -2.10603 D71 -2.13341 0.00109 0.00000 0.01915 0.01914 -2.11427 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D73 2.04740 0.00107 0.00000 0.01545 0.01549 2.06289 D74 2.10238 0.00002 0.00000 0.00370 0.00364 2.10602 D75 -2.04741 -0.00107 0.00000 -0.01544 -0.01549 -2.06290 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 0.42544 0.00032 0.00000 -0.01710 -0.01693 0.40851 D78 2.42445 0.00415 0.00000 0.02303 0.02344 2.44789 D79 -1.64425 -0.00378 0.00000 -0.04770 -0.04786 -1.69212 D80 -0.42544 -0.00032 0.00000 0.01710 0.01693 -0.40851 D81 -2.42445 -0.00415 0.00000 -0.02303 -0.02344 -2.44789 D82 1.64425 0.00378 0.00000 0.04770 0.04786 1.69212 Item Value Threshold Converged? Maximum Force 0.014001 0.000450 NO RMS Force 0.002954 0.000300 NO Maximum Displacement 0.178113 0.001800 NO RMS Displacement 0.031997 0.001200 NO Predicted change in Energy=-4.143190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622011 -0.667922 1.485429 2 6 0 0.729523 -1.291070 0.110493 3 6 0 0.729523 1.291069 0.110493 4 6 0 0.622010 0.667922 1.485429 5 6 0 -0.435198 -0.775030 -0.769076 6 1 0 -0.349619 -1.194027 -1.777595 7 6 0 -0.435197 0.775029 -0.769077 8 1 0 -0.349617 1.194024 -1.777596 9 1 0 0.708571 2.383597 0.145621 10 1 0 0.708572 -2.383598 0.145621 11 6 0 2.041681 0.777003 -0.551516 12 1 0 2.119742 1.169572 -1.573767 13 1 0 2.903259 1.169639 -0.001319 14 6 0 2.041679 -0.777004 -0.551520 15 1 0 2.119733 -1.169568 -1.573773 16 1 0 2.903260 -1.169644 -0.001330 17 8 0 -1.734625 -1.148719 -0.285864 18 8 0 -1.734624 1.148720 -0.285867 19 6 0 -2.343651 0.000001 0.289943 20 1 0 -3.401478 0.000001 0.015690 21 1 0 -2.201718 0.000003 1.375136 22 1 0 0.554511 1.290593 2.373287 23 1 0 0.554514 -1.290594 2.373287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513380 0.000000 3 C 2.395757 2.582138 0.000000 4 C 1.335844 2.395757 1.513380 0.000000 5 C 2.492378 1.548067 2.529620 2.877948 0.000000 6 H 3.445021 2.176888 3.302291 3.880494 1.095442 7 C 2.877949 2.529620 1.548067 2.492379 1.550059 8 H 3.880494 3.302290 2.176888 3.445021 2.213958 9 H 3.333819 3.674894 1.093294 2.178559 3.481638 10 H 2.178559 1.093294 3.674894 3.333819 2.175401 11 C 2.872702 2.537113 1.557010 2.485258 2.931052 12 H 3.870177 3.290016 2.187283 3.442897 3.310094 13 H 3.284988 3.285227 2.179995 2.768797 3.939096 14 C 2.485260 1.557010 2.537113 2.872704 2.486414 15 H 3.442897 2.187282 3.290011 3.870176 2.707558 16 H 2.768804 2.179996 3.285232 3.284996 3.448254 17 O 2.987034 2.499878 3.490228 3.462859 1.435844 18 O 3.462861 3.490229 2.499877 2.987035 2.371247 19 C 3.266566 3.338183 3.338182 3.266565 2.316115 20 H 4.335287 4.329090 4.329089 4.335286 3.164703 21 H 2.903745 3.443598 3.443595 2.903743 2.884253 22 H 2.151426 3.437419 2.269552 1.086540 3.888543 23 H 1.086540 2.269552 3.437419 2.151426 3.334634 6 7 8 9 10 6 H 0.000000 7 C 2.213958 0.000000 8 H 2.388051 1.095442 0.000000 9 H 4.197370 2.175401 2.496719 0.000000 10 H 2.496719 3.481638 4.197369 4.767195 0.000000 11 C 3.332649 2.486415 2.719464 2.200983 3.500369 12 H 3.424309 2.707564 2.477878 2.534079 4.191982 13 H 4.395827 3.448254 3.706340 2.512358 4.178963 14 C 2.719463 2.931050 3.332644 3.500369 2.200982 15 H 2.477871 3.310085 3.424296 4.191978 2.534080 16 H 3.706337 3.939097 4.395823 4.178968 2.512356 17 O 2.036063 2.371247 3.103540 4.316555 2.771338 18 O 3.103539 1.435844 2.036063 2.771337 4.316557 19 C 3.110720 2.316115 3.110721 3.875361 3.875363 20 H 3.735694 3.164704 3.735695 4.752990 4.752992 21 H 3.846516 2.884252 3.846516 3.957653 3.957657 22 H 4.921444 3.334633 4.249307 2.486140 4.299524 23 H 4.249306 3.888544 4.921444 4.299525 2.486139 11 12 13 14 15 11 C 0.000000 12 H 1.097817 0.000000 13 H 1.095078 1.756842 0.000000 14 C 1.554007 2.200055 2.198740 0.000000 15 H 2.200055 2.339140 2.925477 1.097817 0.000000 16 H 2.198741 2.925473 2.339283 1.095078 1.756842 17 O 4.247289 4.678602 5.192853 3.803843 4.063892 18 O 3.803843 4.063897 4.646651 4.247288 4.678593 19 C 4.532431 4.976263 5.383582 4.532430 4.976257 20 H 5.527516 5.863288 6.412336 5.527515 5.863280 21 H 4.724633 5.360872 5.415115 4.724634 5.360868 22 H 3.321133 4.247804 3.342155 3.878288 4.907301 23 H 3.878286 4.907301 4.148265 3.321134 4.247805 16 17 18 19 20 16 H 0.000000 17 O 4.646652 0.000000 18 O 5.192855 2.297439 0.000000 19 C 5.383585 1.421980 1.421980 0.000000 20 H 6.412338 2.046678 2.046679 1.092800 0.000000 21 H 5.415121 2.072838 2.072838 1.094435 1.813151 22 H 4.148276 4.273345 3.511605 3.795431 4.782650 23 H 3.342161 3.511606 4.273349 3.795434 4.782653 21 22 23 21 H 0.000000 22 H 3.202926 0.000000 23 H 3.202931 2.581187 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 -0.631353 0.667922 1.479378 2 6 0 -0.730758 1.291069 0.103833 3 6 0 -0.730757 -1.291069 0.103833 4 6 0 -0.631352 -0.667922 1.479378 5 6 0 0.439129 0.775030 -0.768854 6 1 0 0.359498 1.194027 -1.777860 7 6 0 0.439128 -0.775029 -0.768855 8 1 0 0.359496 -1.194024 -1.777861 9 1 0 -0.710012 -2.383597 0.139083 10 1 0 -0.710015 2.383598 0.139084 11 6 0 -2.038989 -0.777004 -0.565901 12 1 0 -2.111022 -1.169573 -1.588595 13 1 0 -2.903796 -1.169640 -0.020793 14 6 0 -2.038988 0.777003 -0.565905 15 1 0 -2.111014 1.169568 -1.588601 16 1 0 -2.903798 1.169643 -0.020804 17 8 0 1.735684 1.148720 -0.277989 18 8 0 1.735684 -1.148720 -0.277992 19 6 0 2.341305 0.000000 0.301399 20 1 0 3.400731 0.000000 0.033387 21 1 0 2.192977 -0.000002 1.385735 22 1 0 -0.569089 -1.290594 2.367619 23 1 0 -0.569093 1.290593 2.367620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391788 1.1589882 1.0566767 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 674.1452511985 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoproductoptfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.003105 0.000000 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) = -500.585292641 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 -0.000045209 -0.003953800 -0.001272215 2 6 0.000106507 -0.000388768 0.000797583 3 6 0.000106556 0.000388751 0.000797516 4 6 -0.000045329 0.003953784 -0.001272173 5 6 -0.005300427 -0.002363747 0.001658107 6 1 0.001178214 0.000416727 -0.000787763 7 6 -0.005300400 0.002363778 0.001658061 8 1 0.001178196 -0.000416725 -0.000787752 9 1 0.000088363 0.000388791 -0.000005515 10 1 0.000088324 -0.000388784 -0.000005562 11 6 0.000697720 0.001070863 -0.000592598 12 1 -0.000546225 -0.000229619 0.000025866 13 1 -0.000690032 -0.000207594 0.000180086 14 6 0.000697789 -0.001070846 -0.000592632 15 1 -0.000546166 0.000229618 0.000025872 16 1 -0.000690063 0.000207611 0.000180144 17 8 0.003066218 0.005450240 0.001059059 18 8 0.003066123 -0.005450438 0.001059106 19 6 0.007295700 0.000000176 -0.008433519 20 1 -0.002182591 0.000000002 0.002027778 21 1 -0.002041278 -0.000000016 0.002533803 22 1 -0.000090951 -0.001105690 0.000873371 23 1 -0.000091038 0.001105685 0.000873378 ------------------------------------------------------------------- Cartesian Forces: Max 0.008433519 RMS 0.002244749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005057389 RMS 0.000918492 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3726D-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 0.01178 0.01314 0.01620 Eigenvalues --- 0.01865 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04575 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07458 0.07570 0.07730 0.07739 0.08346 Eigenvalues --- 0.08369 0.08825 0.09273 0.09755 0.10087 Eigenvalues --- 0.11664 0.12082 0.12383 0.15434 0.16000 Eigenvalues --- 0.16860 0.18496 0.20628 0.23439 0.24200 Eigenvalues --- 0.25517 0.25747 0.26994 0.27405 0.28053 Eigenvalues --- 0.30105 0.32025 0.32916 0.32995 0.33043 Eigenvalues --- 0.33197 0.33201 0.33369 0.33390 0.33844 Eigenvalues --- 0.34375 0.34767 0.35905 0.36188 0.36224 Eigenvalues --- 0.38958 0.39040 0.51795 RFO step: Lambda=-5.10901539D-04 EMin= 3.65891729D-03 Quartic linear search produced a step of 0.17053. Iteration 1 RMS(Cart)= 0.00722175 RMS(Int)= 0.00008176 Iteration 2 RMS(Cart)= 0.00005024 RMS(Int)= 0.00006340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85987 -0.00046 -0.00031 -0.00161 -0.00194 2.85793 R2 2.52438 0.00260 -0.00175 0.00627 0.00446 2.52884 R3 2.05326 0.00009 0.00262 -0.00134 0.00128 2.05454 R4 2.92542 -0.00020 -0.00177 0.00056 -0.00120 2.92423 R5 2.06603 0.00039 -0.00443 0.00411 -0.00031 2.06571 R6 2.94232 -0.00011 0.00076 -0.00117 -0.00040 2.94192 R7 2.85987 -0.00046 -0.00031 -0.00161 -0.00194 2.85793 R8 2.92542 -0.00020 -0.00177 0.00056 -0.00120 2.92423 R9 2.06603 0.00039 -0.00443 0.00411 -0.00031 2.06571 R10 2.94232 -0.00011 0.00076 -0.00117 -0.00040 2.94192 R11 2.05326 0.00009 0.00262 -0.00134 0.00128 2.05454 R12 2.07009 0.00066 -0.00336 0.00440 0.00105 2.07113 R13 2.92919 0.00013 -0.00276 0.00537 0.00260 2.93179 R14 2.71335 -0.00506 -0.00263 -0.01314 -0.01578 2.69757 R15 2.07009 0.00066 -0.00336 0.00440 0.00105 2.07113 R16 2.71335 -0.00506 -0.00263 -0.01314 -0.01578 2.69757 R17 2.07457 -0.00014 -0.00156 0.00046 -0.00110 2.07348 R18 2.06940 -0.00053 -0.00300 0.00000 -0.00300 2.06640 R19 2.93665 0.00117 0.00242 0.00274 0.00516 2.94181 R20 2.07457 -0.00014 -0.00156 0.00046 -0.00110 2.07348 R21 2.06940 -0.00053 -0.00300 0.00000 -0.00300 2.06640 R22 2.68715 -0.00398 -0.00579 -0.00940 -0.01514 2.67201 R23 2.68715 -0.00398 -0.00579 -0.00940 -0.01514 2.67201 R24 2.06509 0.00160 -0.00173 0.00660 0.00487 2.06996 R25 2.06818 0.00225 -0.00150 0.00871 0.00721 2.07539 A1 1.99518 -0.00003 -0.00102 0.00281 0.00179 1.99697 A2 2.10695 0.00146 0.00526 0.00606 0.01131 2.11826 A3 2.18105 -0.00143 -0.00423 -0.00887 -0.01310 2.16795 A4 1.90232 -0.00003 0.00018 -0.00157 -0.00137 1.90095 A5 1.96159 -0.00002 0.00037 0.00265 0.00300 1.96459 A6 1.88621 0.00029 0.00233 0.00011 0.00243 1.88864 A7 1.91447 0.00036 -0.00210 0.00421 0.00209 1.91656 A8 1.85711 -0.00085 0.00120 -0.00790 -0.00673 1.85039 A9 1.93879 0.00020 -0.00182 0.00180 -0.00001 1.93877 A10 1.90233 -0.00003 0.00018 -0.00157 -0.00137 1.90095 A11 1.96159 -0.00002 0.00037 0.00265 0.00300 1.96459 A12 1.88621 0.00029 0.00233 0.00011 0.00243 1.88864 A13 1.91447 0.00036 -0.00210 0.00421 0.00209 1.91656 A14 1.85711 -0.00085 0.00120 -0.00790 -0.00673 1.85039 A15 1.93879 0.00020 -0.00182 0.00180 -0.00001 1.93877 A16 1.99518 -0.00003 -0.00102 0.00281 0.00179 1.99697 A17 2.18105 -0.00143 -0.00423 -0.00887 -0.01310 2.16795 A18 2.10695 0.00146 0.00526 0.00606 0.01131 2.11826 A19 1.91432 -0.00036 -0.00699 0.00034 -0.00693 1.90740 A20 1.91065 0.00037 -0.00061 0.00251 0.00188 1.91253 A21 1.98551 0.00005 0.00628 -0.00608 0.00019 1.98570 A22 1.96329 -0.00020 -0.00532 -0.00192 -0.00748 1.95581 A23 1.85562 0.00078 0.00715 0.00759 0.01489 1.87051 A24 1.83409 -0.00065 0.00037 -0.00265 -0.00233 1.83175 A25 1.91065 0.00037 -0.00061 0.00251 0.00188 1.91253 A26 1.91432 -0.00036 -0.00699 0.00034 -0.00693 1.90740 A27 1.98551 0.00005 0.00628 -0.00608 0.00019 1.98570 A28 1.96329 -0.00020 -0.00532 -0.00192 -0.00748 1.95581 A29 1.83409 -0.00065 0.00037 -0.00265 -0.00234 1.83175 A30 1.85562 0.00078 0.00715 0.00759 0.01489 1.87051 A31 1.91535 -0.00019 -0.00178 -0.00201 -0.00380 1.91155 A32 1.90821 -0.00025 0.00033 -0.00370 -0.00335 1.90486 A33 1.90727 0.00017 -0.00185 0.00318 0.00131 1.90859 A34 1.85843 0.00030 0.00084 0.00493 0.00576 1.86420 A35 1.93648 -0.00004 0.00032 -0.00153 -0.00123 1.93525 A36 1.93751 -0.00001 0.00222 -0.00098 0.00122 1.93873 A37 1.90727 0.00017 -0.00185 0.00318 0.00131 1.90859 A38 1.91535 -0.00019 -0.00178 -0.00201 -0.00380 1.91155 A39 1.90821 -0.00025 0.00033 -0.00370 -0.00335 1.90486 A40 1.93648 -0.00004 0.00032 -0.00153 -0.00123 1.93525 A41 1.93751 -0.00001 0.00222 -0.00098 0.00122 1.93873 A42 1.85843 0.00030 0.00084 0.00493 0.00576 1.86420 A43 1.88981 0.00051 -0.00177 0.00347 0.00176 1.89157 A44 1.88981 0.00051 -0.00177 0.00347 0.00176 1.89157 A45 1.88093 0.00035 0.00442 -0.00010 0.00425 1.88517 A46 1.88911 0.00061 0.00282 0.00619 0.00882 1.89793 A47 1.92407 0.00046 0.00151 0.00396 0.00538 1.92945 A48 1.88911 0.00061 0.00282 0.00619 0.00882 1.89793 A49 1.92407 0.00046 0.00151 0.00396 0.00538 1.92945 A50 1.95452 -0.00240 -0.01207 -0.01947 -0.03152 1.92301 D1 -0.99751 0.00044 -0.00139 0.00405 0.00267 -0.99484 D2 -3.12364 0.00002 0.00091 -0.00194 -0.00101 -3.12464 D3 1.01392 -0.00041 0.00134 -0.00603 -0.00469 1.00923 D4 2.14614 0.00042 -0.00104 0.00297 0.00192 2.14806 D5 0.02001 0.00000 0.00125 -0.00302 -0.00176 0.01826 D6 -2.12562 -0.00044 0.00168 -0.00712 -0.00544 -2.13105 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13943 -0.00003 0.00036 -0.00116 -0.00081 -3.14024 D9 3.13943 0.00003 -0.00036 0.00116 0.00081 3.14024 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.10962 -0.00043 -0.01071 -0.00468 -0.01526 3.09436 D12 0.94764 -0.00020 0.00159 -0.00417 -0.00260 0.94505 D13 -1.09807 0.00033 -0.00229 0.00125 -0.00105 -1.09913 D14 -1.01912 -0.00024 -0.01150 0.00033 -0.01107 -1.03019 D15 3.10208 -0.00001 0.00079 0.00083 0.00160 3.10368 D16 1.05637 0.00052 -0.00308 0.00625 0.00314 1.05951 D17 1.07950 -0.00031 -0.01414 0.00016 -0.01388 1.06562 D18 -1.08247 -0.00007 -0.00184 0.00066 -0.00121 -1.08369 D19 -3.12819 0.00046 -0.00571 0.00608 0.00033 -3.12786 D20 -0.96064 0.00026 -0.00092 0.00560 0.00467 -0.95597 D21 -3.08769 0.00032 0.00105 0.00674 0.00776 -3.07993 D22 1.16317 0.00021 0.00086 0.00406 0.00490 1.16807 D23 1.08025 -0.00006 0.00102 -0.00024 0.00081 1.08107 D24 -1.04680 -0.00001 0.00299 0.00090 0.00390 -1.04290 D25 -3.07912 -0.00012 0.00280 -0.00178 0.00104 -3.07808 D26 -3.12010 -0.00004 -0.00180 0.00102 -0.00075 -3.12085 D27 1.03604 0.00002 0.00017 0.00217 0.00234 1.03838 D28 -0.99628 -0.00010 -0.00002 -0.00051 -0.00052 -0.99680 D29 0.99751 -0.00044 0.00139 -0.00405 -0.00267 0.99484 D30 -2.14614 -0.00042 0.00104 -0.00297 -0.00192 -2.14806 D31 3.12364 -0.00002 -0.00091 0.00193 0.00101 3.12464 D32 -0.02001 0.00000 -0.00125 0.00302 0.00176 -0.01826 D33 -1.01392 0.00041 -0.00134 0.00603 0.00469 -1.00923 D34 2.12562 0.00044 -0.00168 0.00712 0.00544 2.13105 D35 -0.94764 0.00020 -0.00159 0.00417 0.00260 -0.94505 D36 -3.10962 0.00043 0.01071 0.00468 0.01526 -3.09436 D37 1.09808 -0.00033 0.00229 -0.00125 0.00105 1.09913 D38 -3.10208 0.00001 -0.00079 -0.00083 -0.00160 -3.10368 D39 1.01912 0.00024 0.01150 -0.00033 0.01107 1.03019 D40 -1.05637 -0.00052 0.00308 -0.00625 -0.00314 -1.05951 D41 1.08248 0.00007 0.00184 -0.00066 0.00121 1.08369 D42 -1.07950 0.00031 0.01414 -0.00016 0.01388 -1.06562 D43 3.12819 -0.00046 0.00571 -0.00608 -0.00033 3.12786 D44 3.08770 -0.00032 -0.00105 -0.00674 -0.00776 3.07994 D45 -1.16316 -0.00021 -0.00086 -0.00407 -0.00490 -1.16807 D46 0.96065 -0.00026 0.00092 -0.00560 -0.00468 0.95597 D47 1.04681 0.00001 -0.00299 -0.00090 -0.00391 1.04290 D48 3.07913 0.00012 -0.00280 0.00178 -0.00104 3.07808 D49 -1.08024 0.00006 -0.00102 0.00024 -0.00082 -1.08106 D50 -1.03603 -0.00002 -0.00017 -0.00217 -0.00234 -1.03837 D51 0.99629 0.00010 0.00002 0.00051 0.00052 0.99681 D52 3.12010 0.00004 0.00180 -0.00103 0.00075 3.12085 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.13295 -0.00033 -0.01351 0.00092 -0.01252 2.12043 D55 -2.13877 0.00012 -0.00734 0.00745 0.00013 -2.13864 D56 -2.13295 0.00033 0.01351 -0.00092 0.01252 -2.12043 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.01147 0.00045 0.00616 0.00653 0.01264 2.02411 D59 2.13877 -0.00012 0.00734 -0.00745 -0.00012 2.13864 D60 -2.01147 -0.00045 -0.00616 -0.00653 -0.01264 -2.02411 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.84471 0.00018 0.00532 -0.00021 0.00512 1.84983 D63 -2.32976 0.00030 0.00497 0.00176 0.00688 -2.32289 D64 -0.24494 0.00012 0.00242 0.00187 0.00424 -0.24070 D65 -1.84471 -0.00018 -0.00532 0.00021 -0.00512 -1.84983 D66 0.24494 -0.00012 -0.00242 -0.00187 -0.00424 0.24070 D67 2.32977 -0.00030 -0.00497 -0.00176 -0.00688 2.32289 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11426 -0.00014 -0.00326 -0.00139 -0.00466 2.10960 D70 -2.10603 0.00021 -0.00062 0.00315 0.00254 -2.10349 D71 -2.11427 0.00014 0.00326 0.00140 0.00466 -2.10961 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06289 0.00035 0.00264 0.00455 0.00720 2.07009 D74 2.10602 -0.00021 0.00062 -0.00315 -0.00254 2.10348 D75 -2.06290 -0.00035 -0.00264 -0.00454 -0.00719 -2.07010 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.40851 -0.00004 -0.00289 -0.00296 -0.00583 0.40268 D78 2.44789 0.00120 0.00400 0.00753 0.01165 2.45954 D79 -1.69212 -0.00109 -0.00816 -0.01004 -0.01826 -1.71038 D80 -0.40851 0.00004 0.00289 0.00296 0.00583 -0.40269 D81 -2.44789 -0.00120 -0.00400 -0.00753 -0.01165 -2.45954 D82 1.69212 0.00109 0.00816 0.01004 0.01826 1.71038 Item Value Threshold Converged? Maximum Force 0.005057 0.000450 NO RMS Force 0.000918 0.000300 NO Maximum Displacement 0.029428 0.001800 NO RMS Displacement 0.007235 0.001200 NO Predicted change in Energy=-3.590171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621817 -0.669104 1.486608 2 6 0 0.729157 -1.294295 0.113721 3 6 0 0.729157 1.294294 0.113721 4 6 0 0.621817 0.669103 1.486608 5 6 0 -0.433511 -0.775718 -0.765958 6 1 0 -0.334047 -1.187342 -1.776838 7 6 0 -0.433510 0.775718 -0.765959 8 1 0 -0.334045 1.187341 -1.776839 9 1 0 0.709347 2.386717 0.147613 10 1 0 0.709347 -2.386717 0.147612 11 6 0 2.036962 0.778368 -0.554922 12 1 0 2.104765 1.169470 -1.577844 13 1 0 2.898434 1.171685 -0.008216 14 6 0 2.036961 -0.778369 -0.554924 15 1 0 2.104761 -1.169468 -1.577847 16 1 0 2.898435 -1.171688 -0.008222 17 8 0 -1.726566 -1.144015 -0.286270 18 8 0 -1.726566 1.144016 -0.286272 19 6 0 -2.334379 0.000001 0.280384 20 1 0 -3.397853 0.000001 0.017949 21 1 0 -2.213516 0.000002 1.371965 22 1 0 0.552949 1.280434 2.383031 23 1 0 0.552949 -1.280436 2.383030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512351 0.000000 3 C 2.398181 2.588589 0.000000 4 C 1.338206 2.398181 1.512351 0.000000 5 C 2.489807 1.547434 2.531913 2.876679 0.000000 6 H 3.439815 2.171648 3.295927 3.874293 1.095996 7 C 2.876679 2.531913 1.547434 2.489807 1.551436 8 H 3.874293 3.295927 2.171648 3.439816 2.210289 9 H 3.337455 3.681221 1.093128 2.179626 3.484499 10 H 2.179625 1.093128 3.681221 3.337455 2.176247 11 C 2.875005 2.540348 1.556797 2.486447 2.926253 12 H 3.869154 3.289958 2.183866 3.440984 3.299357 13 H 3.287246 3.286592 2.176159 2.769490 3.932990 14 C 2.486448 1.556797 2.540348 2.875005 2.479470 15 H 3.440984 2.183866 3.289956 3.869153 2.693886 16 H 2.769494 2.176160 3.286595 3.287250 3.439886 17 O 2.980527 2.492620 3.483665 3.456212 1.427493 18 O 3.456213 3.483666 2.492619 2.980528 2.363783 19 C 3.262173 3.329900 3.329899 3.262173 2.304317 20 H 4.331559 4.326266 4.326266 4.331559 3.162843 21 H 2.915468 3.452203 3.452201 2.915467 2.888057 22 H 2.146861 3.436575 2.276182 1.087218 3.888058 23 H 1.087218 2.276182 3.436575 2.146862 3.338259 6 7 8 9 10 6 H 0.000000 7 C 2.210289 0.000000 8 H 2.374684 1.095996 0.000000 9 H 4.191191 2.176247 2.496134 0.000000 10 H 2.496133 3.484499 4.191190 4.773434 0.000000 11 C 3.313424 2.479470 2.698520 2.200659 3.503410 12 H 3.397347 2.693889 2.446981 2.531024 4.191761 13 H 4.375153 3.439886 3.684724 2.508523 4.180743 14 C 2.698520 2.926251 3.313421 3.503410 2.200659 15 H 2.446978 3.299353 3.397340 4.191758 2.531024 16 H 3.684723 3.932990 4.375151 4.180745 2.508523 17 O 2.040289 2.363783 3.097763 4.311380 2.768797 18 O 3.097762 1.427493 2.040289 2.768796 4.311381 19 C 3.105363 2.304317 3.105364 3.870182 3.870184 20 H 3.744056 3.162843 3.744056 4.752085 4.752087 21 H 3.854498 2.888057 3.854498 3.967187 3.967190 22 H 4.917438 3.338259 4.254402 2.499082 4.297622 23 H 4.254402 3.888059 4.917438 4.297622 2.499082 11 12 13 14 15 11 C 0.000000 12 H 1.097236 0.000000 13 H 1.093490 1.758876 0.000000 14 C 1.556737 2.201144 2.200848 0.000000 15 H 2.201144 2.338937 2.928251 1.097236 0.000000 16 H 2.200849 2.928249 2.343372 1.093490 1.758876 17 O 4.234604 4.658270 5.179808 3.790779 4.043252 18 O 3.790780 4.043254 4.633434 4.234604 4.658265 19 C 4.517988 4.952441 5.370146 4.517988 4.952438 20 H 5.520076 5.847480 6.404433 5.520076 5.847476 21 H 4.731311 5.358785 5.423078 4.731312 5.358783 22 H 3.329554 4.255464 3.351297 3.882336 4.909041 23 H 3.882335 4.909042 4.151175 3.329555 4.255465 16 17 18 19 20 16 H 0.000000 17 O 4.633434 0.000000 18 O 5.179810 2.288032 0.000000 19 C 5.370148 1.413969 1.413969 0.000000 20 H 6.404434 2.048053 2.048053 1.095376 0.000000 21 H 5.423081 2.072592 2.072593 1.098251 1.798892 22 H 4.151180 4.266065 3.512830 3.794377 4.779326 23 H 3.351301 3.512829 4.266067 3.794378 4.779326 21 22 23 21 H 0.000000 22 H 3.211711 0.000000 23 H 3.211713 2.560870 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 -0.629719 0.669104 1.480694 2 6 0 -0.728912 1.294295 0.107194 3 6 0 -0.728911 -1.294294 0.107195 4 6 0 -0.629719 -0.669102 1.480694 5 6 0 0.438954 0.775718 -0.765572 6 1 0 0.345489 1.187342 -1.777024 7 6 0 0.438954 -0.775718 -0.765572 8 1 0 0.345488 -1.187342 -1.777024 9 1 0 -0.709303 -2.386717 0.141204 10 1 0 -0.709304 2.386717 0.141202 11 6 0 -2.032726 -0.778369 -0.569195 12 1 0 -2.094460 -1.169471 -1.592501 13 1 0 -2.897427 -1.171686 -0.027610 14 6 0 -2.032726 0.778368 -0.569198 15 1 0 -2.094456 1.169466 -1.592505 16 1 0 -2.897429 1.171687 -0.027617 17 8 0 1.729141 1.144016 -0.278221 18 8 0 1.729141 -1.144016 -0.278222 19 6 0 2.333582 0.000000 0.292030 20 1 0 3.398593 0.000000 0.035909 21 1 0 2.206244 -0.000001 1.382874 22 1 0 -0.566170 -1.280434 2.377510 23 1 0 -0.566171 1.280436 2.377509 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388219 1.1642218 1.0614606 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 675.1355488067 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoproductoptfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.585670538 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160584 -0.001015298 -0.000224023 2 6 0.000286385 0.000623180 0.000745086 3 6 0.000286438 -0.000623175 0.000745109 4 6 0.000160480 0.001015311 -0.000224042 5 6 -0.001274103 -0.001212018 0.000413975 6 1 -0.000105844 -0.000149075 -0.000569617 7 6 -0.001274084 0.001212020 0.000413977 8 1 -0.000105839 0.000149080 -0.000569616 9 1 -0.000007451 0.000485071 0.000035146 10 1 -0.000007459 -0.000485073 0.000035133 11 6 -0.000024919 -0.000306920 -0.000022461 12 1 0.000018106 -0.000059471 -0.000165566 13 1 0.000463177 -0.000085288 0.000175069 14 6 -0.000024935 0.000306899 -0.000022546 15 1 0.000018144 0.000059480 -0.000165549 16 1 0.000463151 0.000085287 0.000175118 17 8 0.001055676 0.000990100 -0.000153160 18 8 0.001055647 -0.000990183 -0.000153136 19 6 -0.000278879 0.000000078 -0.000753130 20 1 -0.000706764 -0.000000012 -0.000121872 21 1 -0.000102334 -0.000000006 0.000758953 22 1 -0.000027588 -0.000405619 -0.000176422 23 1 -0.000027590 0.000405632 -0.000176425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274103 RMS 0.000526326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842508 RMS 0.000255566 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= -3.78D-04 DEPred=-3.59D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 8.4853D-01 2.5813D-01 Trust test= 1.05D+00 RLast= 8.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01164 0.01271 0.01620 Eigenvalues --- 0.01844 0.01963 0.02915 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04624 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06946 Eigenvalues --- 0.07469 0.07569 0.07740 0.07807 0.08307 Eigenvalues --- 0.08389 0.08825 0.09068 0.09872 0.10130 Eigenvalues --- 0.11743 0.12150 0.12376 0.14908 0.16000 Eigenvalues --- 0.16846 0.18518 0.20522 0.23417 0.24208 Eigenvalues --- 0.25527 0.25603 0.27278 0.27665 0.28068 Eigenvalues --- 0.30098 0.32587 0.32916 0.33043 0.33110 Eigenvalues --- 0.33194 0.33201 0.33367 0.33390 0.33843 Eigenvalues --- 0.34079 0.35497 0.35898 0.36188 0.36459 Eigenvalues --- 0.37850 0.39050 0.51543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.22823914D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06872 -0.06872 Iteration 1 RMS(Cart)= 0.00575362 RMS(Int)= 0.00002378 Iteration 2 RMS(Cart)= 0.00002825 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85793 -0.00048 -0.00013 -0.00167 -0.00180 2.85613 R2 2.52884 0.00034 0.00031 0.00051 0.00081 2.52966 R3 2.05454 -0.00037 0.00009 -0.00091 -0.00082 2.05372 R4 2.92423 0.00084 -0.00008 0.00327 0.00319 2.92742 R5 2.06571 0.00049 -0.00002 0.00126 0.00124 2.06695 R6 2.94192 0.00045 -0.00003 0.00165 0.00162 2.94354 R7 2.85793 -0.00048 -0.00013 -0.00167 -0.00180 2.85613 R8 2.92423 0.00084 -0.00008 0.00327 0.00319 2.92742 R9 2.06571 0.00049 -0.00002 0.00126 0.00124 2.06695 R10 2.94192 0.00045 -0.00003 0.00165 0.00162 2.94354 R11 2.05454 -0.00037 0.00009 -0.00091 -0.00082 2.05372 R12 2.07113 0.00057 0.00007 0.00160 0.00167 2.07280 R13 2.93179 0.00064 0.00018 0.00274 0.00291 2.93470 R14 2.69757 -0.00071 -0.00108 -0.00205 -0.00314 2.69443 R15 2.07113 0.00057 0.00007 0.00160 0.00167 2.07280 R16 2.69757 -0.00071 -0.00108 -0.00205 -0.00314 2.69443 R17 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07373 R18 2.06640 0.00042 -0.00021 0.00114 0.00094 2.06733 R19 2.94181 -0.00027 0.00035 -0.00129 -0.00093 2.94087 R20 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07373 R21 2.06640 0.00042 -0.00021 0.00114 0.00094 2.06733 R22 2.67201 -0.00005 -0.00104 -0.00048 -0.00152 2.67050 R23 2.67201 -0.00005 -0.00104 -0.00048 -0.00152 2.67050 R24 2.06996 0.00071 0.00033 0.00210 0.00243 2.07240 R25 2.07539 0.00074 0.00050 0.00221 0.00271 2.07810 A1 1.99697 0.00007 0.00012 0.00010 0.00023 1.99720 A2 2.11826 0.00021 0.00078 0.00185 0.00263 2.12089 A3 2.16795 -0.00028 -0.00090 -0.00195 -0.00286 2.16509 A4 1.90095 0.00010 -0.00009 0.00044 0.00035 1.90130 A5 1.96459 0.00001 0.00021 -0.00035 -0.00014 1.96444 A6 1.88864 -0.00017 0.00017 -0.00062 -0.00045 1.88819 A7 1.91656 -0.00010 0.00014 -0.00032 -0.00017 1.91638 A8 1.85039 0.00011 -0.00046 0.00115 0.00068 1.85107 A9 1.93877 0.00006 0.00000 -0.00020 -0.00020 1.93857 A10 1.90095 0.00010 -0.00009 0.00044 0.00035 1.90130 A11 1.96459 0.00001 0.00021 -0.00035 -0.00014 1.96444 A12 1.88864 -0.00017 0.00017 -0.00062 -0.00045 1.88819 A13 1.91656 -0.00010 0.00014 -0.00032 -0.00017 1.91638 A14 1.85039 0.00011 -0.00046 0.00115 0.00068 1.85107 A15 1.93877 0.00006 0.00000 -0.00020 -0.00020 1.93857 A16 1.99697 0.00007 0.00012 0.00010 0.00023 1.99720 A17 2.16795 -0.00028 -0.00090 -0.00195 -0.00286 2.16509 A18 2.11826 0.00021 0.00078 0.00185 0.00263 2.12089 A19 1.90740 0.00001 -0.00048 0.00031 -0.00017 1.90722 A20 1.91253 -0.00016 0.00013 -0.00095 -0.00082 1.91171 A21 1.98570 0.00045 0.00001 0.00326 0.00328 1.98898 A22 1.95581 0.00007 -0.00051 -0.00089 -0.00141 1.95440 A23 1.87051 -0.00010 0.00102 -0.00092 0.00010 1.87061 A24 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83075 A25 1.91253 -0.00016 0.00013 -0.00095 -0.00082 1.91171 A26 1.90740 0.00001 -0.00048 0.00031 -0.00017 1.90722 A27 1.98570 0.00045 0.00001 0.00326 0.00328 1.98898 A28 1.95581 0.00007 -0.00051 -0.00089 -0.00141 1.95440 A29 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83075 A30 1.87051 -0.00010 0.00102 -0.00092 0.00010 1.87061 A31 1.91155 0.00001 -0.00026 0.00045 0.00019 1.91174 A32 1.90486 0.00016 -0.00023 0.00209 0.00186 1.90672 A33 1.90859 0.00005 0.00009 -0.00002 0.00007 1.90865 A34 1.86420 0.00004 0.00040 0.00052 0.00091 1.86511 A35 1.93525 -0.00003 -0.00008 -0.00098 -0.00106 1.93419 A36 1.93873 -0.00022 0.00008 -0.00198 -0.00189 1.93684 A37 1.90859 0.00005 0.00009 -0.00002 0.00007 1.90865 A38 1.91155 0.00001 -0.00026 0.00045 0.00019 1.91174 A39 1.90486 0.00016 -0.00023 0.00209 0.00186 1.90672 A40 1.93525 -0.00003 -0.00008 -0.00098 -0.00106 1.93419 A41 1.93873 -0.00022 0.00008 -0.00198 -0.00189 1.93684 A42 1.86420 0.00004 0.00040 0.00052 0.00091 1.86511 A43 1.89157 0.00064 0.00012 0.00445 0.00454 1.89611 A44 1.89157 0.00064 0.00012 0.00445 0.00454 1.89611 A45 1.88517 -0.00064 0.00029 -0.00120 -0.00093 1.88424 A46 1.89793 0.00027 0.00061 0.00140 0.00201 1.89994 A47 1.92945 0.00011 0.00037 0.00008 0.00045 1.92990 A48 1.89793 0.00027 0.00061 0.00141 0.00201 1.89994 A49 1.92945 0.00011 0.00037 0.00008 0.00045 1.92990 A50 1.92301 -0.00013 -0.00217 -0.00170 -0.00387 1.91914 D1 -0.99484 -0.00008 0.00018 -0.00084 -0.00065 -0.99549 D2 -3.12464 -0.00003 -0.00007 -0.00051 -0.00058 -3.12522 D3 1.00923 0.00001 -0.00032 0.00042 0.00010 1.00933 D4 2.14806 -0.00007 0.00013 -0.00219 -0.00206 2.14600 D5 0.01826 -0.00003 -0.00012 -0.00187 -0.00199 0.01627 D6 -2.13105 0.00002 -0.00037 -0.00094 -0.00131 -2.13237 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14024 0.00001 -0.00006 -0.00140 -0.00146 3.14149 D9 3.14024 -0.00001 0.00006 0.00140 0.00145 -3.14149 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09436 -0.00007 -0.00105 -0.00131 -0.00236 3.09200 D12 0.94505 -0.00005 -0.00018 0.00022 0.00004 0.94508 D13 -1.09913 0.00010 -0.00007 -0.00013 -0.00020 -1.09933 D14 -1.03019 -0.00005 -0.00076 -0.00166 -0.00242 -1.03262 D15 3.10368 -0.00004 0.00011 -0.00013 -0.00003 3.10365 D16 1.05951 0.00012 0.00022 -0.00048 -0.00026 1.05924 D17 1.06562 0.00003 -0.00095 -0.00141 -0.00236 1.06326 D18 -1.08369 0.00004 -0.00008 0.00012 0.00003 -1.08365 D19 -3.12786 0.00020 0.00002 -0.00023 -0.00020 -3.12806 D20 -0.95597 0.00001 0.00032 -0.00029 0.00003 -0.95594 D21 -3.07993 0.00001 0.00053 0.00064 0.00117 -3.07876 D22 1.16807 -0.00013 0.00034 -0.00143 -0.00109 1.16698 D23 1.08107 0.00010 0.00006 0.00050 0.00056 1.08162 D24 -1.04290 0.00010 0.00027 0.00144 0.00171 -1.04119 D25 -3.07808 -0.00004 0.00007 -0.00063 -0.00056 -3.07864 D26 -3.12085 0.00008 -0.00005 0.00070 0.00065 -3.12019 D27 1.03838 0.00008 0.00016 0.00164 0.00180 1.04018 D28 -0.99680 -0.00006 -0.00004 -0.00043 -0.00047 -0.99727 D29 0.99484 0.00008 -0.00018 0.00084 0.00065 0.99549 D30 -2.14806 0.00007 -0.00013 0.00219 0.00206 -2.14600 D31 3.12464 0.00003 0.00007 0.00051 0.00058 3.12522 D32 -0.01826 0.00003 0.00012 0.00187 0.00199 -0.01627 D33 -1.00923 -0.00001 0.00032 -0.00042 -0.00010 -1.00933 D34 2.13105 -0.00002 0.00037 0.00094 0.00131 2.13237 D35 -0.94505 0.00005 0.00018 -0.00022 -0.00004 -0.94508 D36 -3.09436 0.00007 0.00105 0.00131 0.00236 -3.09200 D37 1.09913 -0.00010 0.00007 0.00013 0.00020 1.09933 D38 -3.10368 0.00004 -0.00011 0.00013 0.00003 -3.10365 D39 1.03019 0.00005 0.00076 0.00166 0.00242 1.03262 D40 -1.05951 -0.00012 -0.00022 0.00048 0.00026 -1.05924 D41 1.08369 -0.00004 0.00008 -0.00012 -0.00003 1.08366 D42 -1.06562 -0.00003 0.00095 0.00141 0.00236 -1.06326 D43 3.12786 -0.00020 -0.00002 0.00023 0.00020 3.12806 D44 3.07994 -0.00001 -0.00053 -0.00064 -0.00118 3.07876 D45 -1.16807 0.00013 -0.00034 0.00143 0.00109 -1.16698 D46 0.95597 -0.00001 -0.00032 0.00029 -0.00003 0.95595 D47 1.04290 -0.00010 -0.00027 -0.00144 -0.00171 1.04119 D48 3.07808 0.00004 -0.00007 0.00063 0.00056 3.07864 D49 -1.08106 -0.00010 -0.00006 -0.00050 -0.00056 -1.08162 D50 -1.03837 -0.00008 -0.00016 -0.00164 -0.00180 -1.04017 D51 0.99681 0.00006 0.00004 0.00043 0.00047 0.99727 D52 3.12085 -0.00008 0.00005 -0.00070 -0.00065 3.12020 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12043 -0.00005 -0.00086 -0.00086 -0.00172 2.11871 D55 -2.13864 -0.00029 0.00001 -0.00288 -0.00287 -2.14152 D56 -2.12043 0.00005 0.00086 0.00086 0.00172 -2.11871 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02411 -0.00024 0.00087 -0.00202 -0.00115 2.02296 D59 2.13864 0.00029 -0.00001 0.00288 0.00287 2.14152 D60 -2.02411 0.00024 -0.00087 0.00202 0.00115 -2.02296 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.84983 -0.00005 0.00035 0.00744 0.00780 1.85763 D63 -2.32289 0.00018 0.00047 0.00923 0.00971 -2.31318 D64 -0.24070 0.00007 0.00029 0.00734 0.00764 -0.23306 D65 -1.84983 0.00005 -0.00035 -0.00745 -0.00780 -1.85763 D66 0.24070 -0.00007 -0.00029 -0.00734 -0.00764 0.23306 D67 2.32289 -0.00018 -0.00047 -0.00923 -0.00971 2.31318 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10960 0.00002 -0.00032 -0.00008 -0.00040 2.10921 D70 -2.10349 -0.00009 0.00017 -0.00133 -0.00116 -2.10465 D71 -2.10961 -0.00002 0.00032 0.00008 0.00040 -2.10921 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07009 -0.00012 0.00049 -0.00126 -0.00076 2.06933 D74 2.10348 0.00009 -0.00017 0.00134 0.00116 2.10464 D75 -2.07010 0.00012 -0.00049 0.00126 0.00076 -2.06933 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.40268 -0.00028 -0.00040 -0.01299 -0.01339 0.38930 D78 2.45954 -0.00017 0.00080 -0.01121 -0.01041 2.44913 D79 -1.71038 -0.00008 -0.00126 -0.01237 -0.01362 -1.72400 D80 -0.40269 0.00028 0.00040 0.01299 0.01339 -0.38930 D81 -2.45954 0.00017 -0.00080 0.01121 0.01041 -2.44913 D82 1.71038 0.00008 0.00126 0.01237 0.01362 1.72400 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.045273 0.001800 NO RMS Displacement 0.005753 0.001200 NO Predicted change in Energy=-3.096248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628060 -0.669319 1.487972 2 6 0 0.731612 -1.294429 0.115807 3 6 0 0.731613 1.294428 0.115808 4 6 0 0.628060 0.669318 1.487972 5 6 0 -0.435054 -0.776489 -0.761921 6 1 0 -0.336463 -1.187015 -1.774290 7 6 0 -0.435053 0.776489 -0.761921 8 1 0 -0.336462 1.187015 -1.774290 9 1 0 0.712433 2.387503 0.150226 10 1 0 0.712432 -2.387504 0.150225 11 6 0 2.038549 0.778122 -0.556230 12 1 0 2.103600 1.168183 -1.579870 13 1 0 2.902942 1.169685 -0.011890 14 6 0 2.038548 -0.778122 -0.556231 15 1 0 2.103598 -1.168182 -1.579872 16 1 0 2.902942 -1.169688 -0.011893 17 8 0 -1.727023 -1.142979 -0.282863 18 8 0 -1.727023 1.142980 -0.282864 19 6 0 -2.342744 0.000001 0.275283 20 1 0 -3.404643 0.000001 0.001342 21 1 0 -2.237473 0.000001 1.369917 22 1 0 0.560206 1.277835 2.385857 23 1 0 0.560206 -1.277837 2.385856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511397 0.000000 3 C 2.397887 2.588858 0.000000 4 C 1.338637 2.397887 1.511397 0.000000 5 C 2.490726 1.549122 2.533815 2.877949 0.000000 6 H 3.441028 2.173659 3.297093 3.875389 1.096879 7 C 2.877949 2.533815 1.549122 2.490726 1.552978 8 H 3.875389 3.297092 2.173659 3.441028 2.211326 9 H 3.337790 3.682143 1.093784 2.179184 3.487059 10 H 2.179184 1.093784 3.682143 3.337790 2.178096 11 C 2.874601 2.540705 1.557655 2.485977 2.928794 12 H 3.868500 3.289701 2.184859 3.440602 3.300842 13 H 3.287341 3.286767 2.178655 2.770387 3.936034 14 C 2.485978 1.557655 2.540705 2.874601 2.482140 15 H 3.440602 2.184859 3.289700 3.868499 2.695778 16 H 2.770389 2.178656 3.286768 3.287343 3.443743 17 O 2.984397 2.495348 3.484936 3.459291 1.425831 18 O 3.459292 3.484937 2.495348 2.984398 2.362845 19 C 3.277847 3.339558 3.339558 3.277846 2.306081 20 H 4.349799 4.335581 4.335580 4.349798 3.162905 21 H 2.945031 3.473300 3.473298 2.945030 2.897652 22 H 2.145277 3.434974 2.276571 1.086781 3.888354 23 H 1.086781 2.276571 3.434974 2.145277 3.339220 6 7 8 9 10 6 H 0.000000 7 C 2.211326 0.000000 8 H 2.374030 1.096879 0.000000 9 H 4.192986 2.178096 2.499023 0.000000 10 H 2.499023 3.487059 4.192985 4.775007 0.000000 11 C 3.314531 2.482140 2.700285 2.201766 3.504119 12 H 3.396862 2.695780 2.447868 2.532848 4.191836 13 H 4.376510 3.443743 3.687831 2.511512 4.180695 14 C 2.700285 2.928793 3.314530 3.504119 2.201766 15 H 2.447867 3.300839 3.396858 4.191835 2.532849 16 H 3.687831 3.936034 4.376509 4.180696 2.511512 17 O 2.039596 2.362845 3.096270 4.313098 2.772607 18 O 3.096269 1.425831 2.039596 2.772607 4.313098 19 C 3.104017 2.306081 3.104017 3.879421 3.879422 20 H 3.738396 3.162905 3.738397 4.761580 4.761581 21 H 3.861203 2.897651 3.861203 3.986195 3.986197 22 H 4.917960 3.339221 4.256652 2.500516 4.296036 23 H 4.256652 3.888354 4.917960 4.296036 2.500516 11 12 13 14 15 11 C 0.000000 12 H 1.097369 0.000000 13 H 1.093986 1.759975 0.000000 14 C 1.556244 2.200039 2.199418 0.000000 15 H 2.200039 2.336365 2.926285 1.097369 0.000000 16 H 2.199418 2.926284 2.339373 1.093986 1.759975 17 O 4.236141 4.658044 5.182511 3.793070 4.044320 18 O 3.793070 4.044321 4.637965 4.236141 4.658042 19 C 4.526877 4.957441 5.382179 4.526877 4.957439 20 H 5.526726 5.848557 6.415136 5.526726 5.848556 21 H 4.753933 5.376877 5.449901 4.753934 5.376877 22 H 3.330328 4.256886 3.353997 3.881796 4.908366 23 H 3.881795 4.908367 4.150658 3.330329 4.256886 16 17 18 19 20 16 H 0.000000 17 O 4.637965 0.000000 18 O 5.182512 2.285958 0.000000 19 C 5.382180 1.413167 1.413167 0.000000 20 H 6.415136 2.049776 2.049776 1.096664 0.000000 21 H 5.449903 2.073317 2.073317 1.099685 1.798689 22 H 4.150660 4.267765 3.517339 3.809790 4.799875 23 H 3.353999 3.517338 4.267767 3.809791 4.799875 21 22 23 21 H 0.000000 22 H 3.239136 0.000000 23 H 3.239137 2.555672 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 -0.636747 0.669319 1.480458 2 6 0 -0.730988 1.294429 0.107622 3 6 0 -0.730987 -1.294429 0.107623 4 6 0 -0.636746 -0.669318 1.480458 5 6 0 0.441607 0.776489 -0.762171 6 1 0 0.349886 1.187015 -1.775186 7 6 0 0.441607 -0.776489 -0.762171 8 1 0 0.349886 -1.187015 -1.775186 9 1 0 -0.712041 -2.387503 0.142171 10 1 0 -0.712042 2.387503 0.142169 11 6 0 -2.033334 -0.778122 -0.573267 12 1 0 -2.091439 -1.168184 -1.597324 13 1 0 -2.901401 -1.169686 -0.034803 14 6 0 -2.033334 0.778121 -0.573268 15 1 0 -2.091438 1.168181 -1.597326 16 1 0 -2.901401 1.169686 -0.034806 17 8 0 1.730296 1.142979 -0.274359 18 8 0 1.730296 -1.142979 -0.274360 19 6 0 2.342216 0.000000 0.287951 20 1 0 3.405949 0.000000 0.021221 21 1 0 2.229521 0.000000 1.381846 22 1 0 -0.574985 -1.277835 2.378782 23 1 0 -0.574986 1.277837 2.378781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401262 1.1612036 1.0588834 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 674.8119420126 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoproductoptfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000688 0.000000 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.585701046 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000130684 -0.000132159 -0.000075143 2 6 0.000091419 -0.000005281 0.000344311 3 6 0.000091427 0.000005286 0.000344341 4 6 -0.000130646 0.000132162 -0.000075147 5 6 -0.000252400 -0.000274066 -0.000240738 6 1 -0.000014493 -0.000034347 -0.000065020 7 6 -0.000252401 0.000274053 -0.000240760 8 1 -0.000014499 0.000034347 -0.000065024 9 1 0.000005057 0.000088825 -0.000030596 10 1 0.000005051 -0.000088826 -0.000030592 11 6 -0.000247886 -0.000133186 -0.000060479 12 1 0.000037727 0.000046069 -0.000023573 13 1 0.000017978 0.000069416 0.000044869 14 6 -0.000247883 0.000133180 -0.000060500 15 1 0.000037744 -0.000046055 -0.000023565 16 1 0.000017973 -0.000069418 0.000044886 17 8 0.000522479 -0.000195915 0.000155804 18 8 0.000522472 0.000195895 0.000155820 19 6 -0.000237515 0.000000019 0.000265112 20 1 0.000062916 -0.000000001 -0.000270657 21 1 0.000109600 0.000000001 0.000057528 22 1 0.000003280 -0.000021627 -0.000075438 23 1 0.000003284 0.000021628 -0.000075439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522479 RMS 0.000163645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390131 RMS 0.000088410 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= -3.05D-05 DEPred=-3.10D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2438D-01 Trust test= 9.85D-01 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01053 0.01165 0.01621 Eigenvalues --- 0.01840 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04610 0.04833 0.04886 Eigenvalues --- 0.04944 0.05007 0.05553 0.06534 0.06856 Eigenvalues --- 0.07470 0.07565 0.07737 0.07809 0.08233 Eigenvalues --- 0.08376 0.08838 0.09658 0.10131 0.10209 Eigenvalues --- 0.11744 0.12147 0.12407 0.15037 0.16000 Eigenvalues --- 0.16865 0.18519 0.21726 0.23599 0.24217 Eigenvalues --- 0.25348 0.25528 0.27274 0.28070 0.28776 Eigenvalues --- 0.29843 0.32514 0.32916 0.33043 0.33109 Eigenvalues --- 0.33201 0.33202 0.33358 0.33390 0.33765 Eigenvalues --- 0.33931 0.34911 0.35917 0.36188 0.36219 Eigenvalues --- 0.37291 0.39077 0.51381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.99129540D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98112 0.03767 -0.01879 Iteration 1 RMS(Cart)= 0.00124518 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 0.00000 -0.00063 -0.00064 2.85549 R2 2.52966 0.00013 0.00007 0.00018 0.00025 2.52991 R3 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R4 2.92742 -0.00010 -0.00008 0.00027 0.00018 2.92760 R5 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R6 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94326 R7 2.85613 -0.00012 0.00000 -0.00063 -0.00064 2.85549 R8 2.92742 -0.00010 -0.00008 0.00027 0.00018 2.92760 R9 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R10 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94326 R11 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R12 2.07280 0.00007 -0.00001 0.00036 0.00035 2.07315 R13 2.93470 0.00026 -0.00001 0.00180 0.00179 2.93650 R14 2.69443 -0.00039 -0.00024 -0.00113 -0.00136 2.69307 R15 2.07280 0.00007 -0.00001 0.00036 0.00035 2.07315 R16 2.69443 -0.00039 -0.00024 -0.00113 -0.00136 2.69307 R17 2.07373 0.00004 -0.00003 0.00014 0.00012 2.07385 R18 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R19 2.94087 0.00008 0.00011 -0.00034 -0.00022 2.94065 R20 2.07373 0.00004 -0.00003 0.00014 0.00012 2.07385 R21 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R22 2.67050 0.00021 -0.00026 0.00042 0.00016 2.67066 R23 2.67050 0.00021 -0.00026 0.00042 0.00016 2.67066 R24 2.07240 0.00001 0.00005 0.00025 0.00029 2.07269 R25 2.07810 0.00007 0.00008 0.00042 0.00050 2.07861 A1 1.99720 0.00003 0.00003 0.00020 0.00022 1.99742 A2 2.12089 -0.00004 0.00016 0.00003 0.00019 2.12108 A3 2.16509 0.00001 -0.00019 -0.00022 -0.00042 2.16468 A4 1.90130 -0.00006 -0.00003 -0.00082 -0.00085 1.90045 A5 1.96444 0.00002 0.00006 0.00028 0.00034 1.96478 A6 1.88819 0.00005 0.00005 0.00069 0.00075 1.88894 A7 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A8 1.85107 -0.00005 -0.00014 -0.00006 -0.00020 1.85087 A9 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A10 1.90130 -0.00006 -0.00003 -0.00082 -0.00085 1.90045 A11 1.96444 0.00002 0.00006 0.00028 0.00034 1.96478 A12 1.88819 0.00005 0.00005 0.00069 0.00075 1.88894 A13 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A14 1.85107 -0.00005 -0.00014 -0.00006 -0.00020 1.85087 A15 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A16 1.99720 0.00003 0.00003 0.00020 0.00022 1.99742 A17 2.16509 0.00001 -0.00019 -0.00022 -0.00042 2.16468 A18 2.12089 -0.00004 0.00016 0.00003 0.00019 2.12108 A19 1.90722 0.00009 -0.00013 0.00092 0.00079 1.90802 A20 1.91171 0.00000 0.00005 -0.00024 -0.00019 1.91152 A21 1.98898 -0.00023 -0.00006 -0.00200 -0.00206 1.98692 A22 1.95440 -0.00002 -0.00011 0.00061 0.00049 1.95490 A23 1.87061 0.00007 0.00028 0.00063 0.00091 1.87152 A24 1.83075 0.00008 -0.00002 0.00006 0.00003 1.83078 A25 1.91171 0.00000 0.00005 -0.00024 -0.00019 1.91152 A26 1.90722 0.00009 -0.00013 0.00092 0.00079 1.90802 A27 1.98898 -0.00023 -0.00006 -0.00200 -0.00206 1.98692 A28 1.95440 -0.00002 -0.00011 0.00061 0.00049 1.95490 A29 1.83075 0.00008 -0.00002 0.00006 0.00003 1.83078 A30 1.87061 0.00007 0.00028 0.00063 0.00091 1.87152 A31 1.91174 0.00000 -0.00007 0.00024 0.00017 1.91190 A32 1.90672 -0.00006 -0.00010 -0.00029 -0.00039 1.90633 A33 1.90865 0.00003 0.00002 0.00021 0.00023 1.90889 A34 1.86511 -0.00001 0.00009 -0.00025 -0.00016 1.86495 A35 1.93419 0.00003 0.00000 0.00020 0.00020 1.93439 A36 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A37 1.90865 0.00003 0.00002 0.00021 0.00023 1.90889 A38 1.91174 0.00000 -0.00007 0.00024 0.00017 1.91190 A39 1.90672 -0.00006 -0.00010 -0.00029 -0.00039 1.90633 A40 1.93419 0.00003 0.00000 0.00020 0.00020 1.93439 A41 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A42 1.86511 -0.00001 0.00009 -0.00025 -0.00016 1.86495 A43 1.89611 -0.00012 -0.00005 0.00092 0.00087 1.89698 A44 1.89611 -0.00012 -0.00005 0.00092 0.00087 1.89698 A45 1.88424 0.00010 0.00010 0.00053 0.00062 1.88486 A46 1.89994 -0.00010 0.00013 -0.00087 -0.00075 1.89919 A47 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92987 A48 1.89994 -0.00010 0.00013 -0.00087 -0.00075 1.89919 A49 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92987 A50 1.91914 0.00019 -0.00052 0.00141 0.00089 1.92003 D1 -0.99549 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D2 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D3 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D4 2.14600 0.00000 0.00007 -0.00077 -0.00069 2.14531 D5 0.01627 0.00002 0.00000 -0.00025 -0.00024 0.01603 D6 -2.13237 -0.00006 -0.00008 -0.00089 -0.00097 -2.13334 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14149 0.00004 0.00001 0.00003 0.00004 3.14153 D9 -3.14149 -0.00004 -0.00001 -0.00003 -0.00004 -3.14153 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09200 0.00004 -0.00024 0.00167 0.00143 3.09343 D12 0.94508 0.00001 -0.00005 0.00047 0.00042 0.94551 D13 -1.09933 0.00005 -0.00002 0.00182 0.00180 -1.09752 D14 -1.03262 0.00003 -0.00016 0.00141 0.00125 -1.03136 D15 3.10365 0.00000 0.00003 0.00021 0.00024 3.10390 D16 1.05924 0.00004 0.00006 0.00156 0.00162 1.06087 D17 1.06326 0.00004 -0.00022 0.00129 0.00108 1.06434 D18 -1.08365 0.00001 -0.00002 0.00010 0.00007 -1.08358 D19 -3.12806 0.00005 0.00001 0.00144 0.00145 -3.12661 D20 -0.95594 0.00009 0.00009 0.00084 0.00093 -0.95502 D21 -3.07876 0.00004 0.00012 0.00030 0.00043 -3.07833 D22 1.16698 0.00008 0.00011 0.00064 0.00075 1.16773 D23 1.08162 0.00002 0.00000 0.00020 0.00021 1.08183 D24 -1.04119 -0.00004 0.00004 -0.00033 -0.00029 -1.04148 D25 -3.07864 0.00000 0.00003 0.00000 0.00003 -3.07861 D26 -3.12019 0.00002 -0.00003 0.00003 0.00000 -3.12019 D27 1.04018 -0.00004 0.00001 -0.00051 -0.00050 1.03968 D28 -0.99727 0.00000 0.00000 -0.00017 -0.00018 -0.99745 D29 0.99549 0.00003 -0.00006 0.00079 0.00073 0.99622 D30 -2.14600 0.00000 -0.00007 0.00077 0.00069 -2.14531 D31 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D32 -0.01627 -0.00002 0.00000 0.00025 0.00024 -0.01603 D33 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D34 2.13237 0.00006 0.00008 0.00089 0.00097 2.13334 D35 -0.94508 -0.00001 0.00005 -0.00047 -0.00042 -0.94551 D36 -3.09200 -0.00004 0.00024 -0.00167 -0.00143 -3.09343 D37 1.09933 -0.00005 0.00002 -0.00182 -0.00180 1.09753 D38 -3.10365 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D39 1.03262 -0.00003 0.00016 -0.00141 -0.00125 1.03136 D40 -1.05924 -0.00004 -0.00006 -0.00156 -0.00162 -1.06087 D41 1.08366 -0.00001 0.00002 -0.00010 -0.00007 1.08358 D42 -1.06326 -0.00004 0.00022 -0.00130 -0.00108 -1.06434 D43 3.12806 -0.00005 -0.00001 -0.00144 -0.00145 3.12661 D44 3.07876 -0.00004 -0.00012 -0.00030 -0.00043 3.07833 D45 -1.16698 -0.00008 -0.00011 -0.00064 -0.00075 -1.16773 D46 0.95595 -0.00009 -0.00009 -0.00084 -0.00093 0.95502 D47 1.04119 0.00004 -0.00004 0.00033 0.00029 1.04148 D48 3.07864 0.00000 -0.00003 0.00000 -0.00003 3.07861 D49 -1.08162 -0.00002 0.00000 -0.00020 -0.00021 -1.08183 D50 -1.04017 0.00004 -0.00001 0.00051 0.00050 -1.03968 D51 0.99727 0.00000 0.00000 0.00017 0.00017 0.99745 D52 3.12020 -0.00002 0.00003 -0.00003 0.00000 3.12019 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11871 0.00010 -0.00020 0.00140 0.00120 2.11991 D55 -2.14152 0.00023 0.00006 0.00248 0.00254 -2.13898 D56 -2.11871 -0.00010 0.00020 -0.00140 -0.00120 -2.11991 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02296 0.00013 0.00026 0.00108 0.00134 2.02430 D59 2.14152 -0.00023 -0.00006 -0.00248 -0.00254 2.13898 D60 -2.02296 -0.00013 -0.00026 -0.00108 -0.00134 -2.02430 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.85763 -0.00004 -0.00005 0.00188 0.00183 1.85946 D63 -2.31318 -0.00002 -0.00005 0.00223 0.00218 -2.31100 D64 -0.23306 0.00004 -0.00006 0.00326 0.00319 -0.22987 D65 -1.85763 0.00004 0.00005 -0.00188 -0.00183 -1.85946 D66 0.23306 -0.00004 0.00006 -0.00326 -0.00319 0.22987 D67 2.31318 0.00002 0.00005 -0.00223 -0.00218 2.31100 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10921 0.00004 -0.00008 0.00057 0.00049 2.10969 D70 -2.10465 0.00005 0.00007 0.00030 0.00037 -2.10427 D71 -2.10921 -0.00004 0.00008 -0.00057 -0.00049 -2.10970 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06933 0.00001 0.00015 -0.00026 -0.00011 2.06922 D74 2.10464 -0.00005 -0.00007 -0.00030 -0.00037 2.10427 D75 -2.06933 -0.00001 -0.00015 0.00026 0.00011 -2.06922 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.38930 -0.00005 0.00014 -0.00549 -0.00535 0.38395 D78 2.44913 -0.00016 0.00042 -0.00671 -0.00629 2.44283 D79 -1.72400 -0.00001 -0.00009 -0.00560 -0.00569 -1.72969 D80 -0.38930 0.00005 -0.00014 0.00549 0.00535 -0.38395 D81 -2.44913 0.00016 -0.00042 0.00671 0.00630 -2.44283 D82 1.72400 0.00001 0.00009 0.00560 0.00569 1.72969 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005723 0.001800 NO RMS Displacement 0.001246 0.001200 NO Predicted change in Energy=-4.972502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627133 -0.669385 1.487306 2 6 0 0.732039 -1.294665 0.115693 3 6 0 0.732040 1.294664 0.115694 4 6 0 0.627133 0.669384 1.487306 5 6 0 -0.434847 -0.776963 -0.762055 6 1 0 -0.337555 -1.188060 -1.774520 7 6 0 -0.434847 0.776964 -0.762055 8 1 0 -0.337554 1.188061 -1.774519 9 1 0 0.713116 2.387915 0.149998 10 1 0 0.713115 -2.387916 0.149997 11 6 0 2.038549 0.778062 -0.556602 12 1 0 2.103801 1.168351 -1.580210 13 1 0 2.903019 1.169606 -0.012110 14 6 0 2.038548 -0.778063 -0.556603 15 1 0 2.103799 -1.168351 -1.580211 16 1 0 2.903019 -1.169608 -0.012112 17 8 0 -1.724893 -1.143307 -0.279862 18 8 0 -1.724893 1.143308 -0.279863 19 6 0 -2.341901 0.000001 0.276404 20 1 0 -3.402880 0.000001 -0.001686 21 1 0 -2.239867 0.000001 1.371612 22 1 0 0.558396 1.277452 2.385266 23 1 0 0.558396 -1.277454 2.385265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511060 0.000000 3 C 2.397877 2.589329 0.000000 4 C 1.338769 2.397877 1.511060 0.000000 5 C 2.489779 1.549220 2.534504 2.877386 0.000000 6 H 3.440807 2.174466 3.298615 3.875594 1.097064 7 C 2.877386 2.534504 1.549220 2.489780 1.553927 8 H 3.875594 3.298614 2.174465 3.440807 2.212661 9 H 3.338094 3.682789 1.093953 2.179251 3.487996 10 H 2.179251 1.093953 3.682789 3.338094 2.178262 11 C 2.874850 2.540698 1.557506 2.486256 2.928823 12 H 3.868782 3.290025 2.184896 3.440810 3.301266 13 H 3.287826 3.286658 2.178331 2.770944 3.936103 14 C 2.486256 1.557506 2.540698 2.874850 2.481914 15 H 3.440810 2.184896 3.290025 3.868782 2.695791 16 H 2.770945 2.178331 3.286658 3.287826 3.443535 17 O 2.979851 2.493169 3.483775 3.455541 1.425109 18 O 3.455541 3.483775 2.493169 2.979852 2.363085 19 C 3.275595 3.339326 3.339325 3.275595 2.306279 20 H 4.348124 4.334454 4.334454 4.348124 3.160863 21 H 2.946379 3.476452 3.476451 2.946379 2.900742 22 H 2.145048 3.434661 2.276270 1.086647 3.887516 23 H 1.086647 2.276270 3.434661 2.145048 3.338060 6 7 8 9 10 6 H 0.000000 7 C 2.212661 0.000000 8 H 2.376121 1.097064 0.000000 9 H 4.194673 2.178262 2.499465 0.000000 10 H 2.499465 3.487996 4.194672 4.775831 0.000000 11 C 3.315846 2.481914 2.701349 2.201746 3.504209 12 H 3.398624 2.695792 2.449154 2.532778 4.192214 13 H 4.377899 3.443535 3.688867 2.511222 4.180661 14 C 2.701349 2.928823 3.315845 3.504209 2.201746 15 H 2.449154 3.301265 3.398623 4.192214 2.532778 16 H 3.688867 3.936103 4.377898 4.180661 2.511222 17 O 2.039782 2.363085 3.097416 4.312563 2.770869 18 O 3.097415 1.425109 2.039782 2.770869 4.312563 19 C 3.104058 2.306279 3.104058 3.879593 3.879594 20 H 3.735056 3.160863 3.735056 4.760942 4.760942 21 H 3.863731 2.900742 3.863731 3.989309 3.989310 22 H 4.917854 3.338061 4.256116 2.500697 4.295962 23 H 4.256116 3.887517 4.917854 4.295962 2.500697 11 12 13 14 15 11 C 0.000000 12 H 1.097432 0.000000 13 H 1.094114 1.760025 0.000000 14 C 1.556126 2.200127 2.199363 0.000000 15 H 2.200127 2.336702 2.926386 1.097432 0.000000 16 H 2.199363 2.926386 2.339214 1.094114 1.760025 17 O 4.234589 4.657635 5.180621 3.791237 4.043565 18 O 3.791238 4.043566 4.635726 4.234589 4.657634 19 C 4.526325 4.957451 5.381487 4.526325 4.957451 20 H 5.524714 5.846393 6.413458 5.524714 5.846392 21 H 4.756914 5.380125 5.452700 4.756914 5.380125 22 H 3.330890 4.257367 3.355041 3.882085 4.908689 23 H 3.882085 4.908689 4.151237 3.330890 4.257367 16 17 18 19 20 16 H 0.000000 17 O 4.635726 0.000000 18 O 5.180621 2.286615 0.000000 19 C 5.381488 1.413253 1.413253 0.000000 20 H 6.413459 2.049433 2.049433 1.096818 0.000000 21 H 5.452701 2.073576 2.073576 1.099951 1.799596 22 H 4.151238 4.263378 3.512024 3.806692 4.798034 23 H 3.355042 3.512023 4.263379 3.806692 4.798034 21 22 23 21 H 0.000000 22 H 3.238774 0.000000 23 H 3.238774 2.554906 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 -0.633719 0.669385 1.480112 2 6 0 -0.730907 1.294664 0.107930 3 6 0 -0.730907 -1.294664 0.107931 4 6 0 -0.633719 -0.669384 1.480112 5 6 0 0.440899 0.776963 -0.763239 6 1 0 0.349305 1.188060 -1.776235 7 6 0 0.440899 -0.776964 -0.763239 8 1 0 0.349304 -1.188061 -1.776234 9 1 0 -0.712176 -2.387916 0.142342 10 1 0 -0.712176 2.387916 0.142340 11 6 0 -2.033613 -0.778063 -0.571705 12 1 0 -2.093105 -1.168352 -1.595663 13 1 0 -2.901133 -1.169607 -0.032085 14 6 0 -2.033613 0.778062 -0.571705 15 1 0 -2.093104 1.168350 -1.595665 16 1 0 -2.901133 1.169607 -0.032087 17 8 0 1.728212 1.143308 -0.273796 18 8 0 1.728212 -1.143308 -0.273796 19 6 0 2.342081 0.000000 0.285932 20 1 0 3.404607 0.000000 0.013816 21 1 0 2.233887 0.000000 1.380549 22 1 0 -0.570035 -1.277452 2.378444 23 1 0 -0.570035 1.277454 2.378443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401008 1.1621972 1.0594334 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 674.9013417434 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoproductoptfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000429 0.000000 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) = -500.585707289 A.U. after 7 cycles NFock= 7 Conv=0.86D-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 -0.000024580 0.000094745 0.000002757 2 6 0.000076573 -0.000027106 0.000004231 3 6 0.000076580 0.000027109 0.000004248 4 6 -0.000024583 -0.000094740 0.000002752 5 6 0.000017195 0.000048036 -0.000166765 6 1 -0.000000424 0.000042186 0.000021577 7 6 0.000017193 -0.000048041 -0.000166779 8 1 -0.000000424 -0.000042187 0.000021575 9 1 -0.000004491 -0.000022168 -0.000017698 10 1 -0.000004491 0.000022167 -0.000017695 11 6 -0.000057752 -0.000033259 0.000037695 12 1 0.000009355 0.000025541 0.000014433 13 1 -0.000007712 0.000023009 -0.000015773 14 6 -0.000057753 0.000033257 0.000037692 15 1 0.000009360 -0.000025537 0.000014434 16 1 -0.000007716 -0.000023010 -0.000015767 17 8 0.000132106 -0.000126187 0.000146426 18 8 0.000132111 0.000126186 0.000146439 19 6 -0.000410471 0.000000002 0.000180305 20 1 0.000080795 -0.000000001 -0.000076914 21 1 0.000072449 0.000000001 -0.000133091 22 1 -0.000011662 0.000044671 -0.000012041 23 1 -0.000011658 -0.000044673 -0.000012041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410471 RMS 0.000082116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130383 RMS 0.000032063 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= -6.24D-06 DEPred=-4.97D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.3922D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00729 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.02960 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04618 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05468 0.06536 0.06678 Eigenvalues --- 0.07459 0.07566 0.07740 0.07890 0.08383 Eigenvalues --- 0.08482 0.08779 0.09202 0.10139 0.10345 Eigenvalues --- 0.11746 0.12151 0.12549 0.15265 0.16000 Eigenvalues --- 0.16852 0.18523 0.21825 0.23931 0.24214 Eigenvalues --- 0.25528 0.25942 0.27242 0.28071 0.28844 Eigenvalues --- 0.29995 0.32713 0.32916 0.33043 0.33100 Eigenvalues --- 0.33201 0.33211 0.33371 0.33390 0.33872 Eigenvalues --- 0.34489 0.35556 0.35929 0.36188 0.37110 Eigenvalues --- 0.39088 0.39388 0.52158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.29373824D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39766 -0.35878 -0.06113 0.02225 Iteration 1 RMS(Cart)= 0.00119822 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85529 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R4 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92779 R5 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R6 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R7 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85529 R8 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92779 R9 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R10 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R11 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R12 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R13 2.93650 -0.00006 0.00077 -0.00055 0.00022 2.93672 R14 2.69307 0.00005 -0.00031 0.00002 -0.00029 2.69278 R15 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R16 2.69307 0.00005 -0.00031 0.00002 -0.00029 2.69278 R17 2.07385 0.00000 0.00008 -0.00005 0.00003 2.07388 R18 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R19 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94047 R20 2.07385 0.00000 0.00008 -0.00005 0.00003 2.07388 R21 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R22 2.67066 0.00013 0.00034 0.00008 0.00043 2.67109 R23 2.67066 0.00013 0.00034 0.00008 0.00043 2.67109 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 A1 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A2 2.12108 -0.00004 -0.00007 -0.00010 -0.00018 2.12091 A3 2.16468 0.00004 0.00002 0.00015 0.00017 2.16485 A4 1.90045 -0.00003 -0.00029 -0.00031 -0.00061 1.89985 A5 1.96478 0.00001 0.00006 0.00014 0.00020 1.96498 A6 1.88894 0.00001 0.00023 0.00015 0.00038 1.88931 A7 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A8 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A9 1.93855 0.00000 -0.00002 -0.00002 -0.00004 1.93851 A10 1.90045 -0.00003 -0.00029 -0.00031 -0.00061 1.89985 A11 1.96478 0.00001 0.00006 0.00014 0.00020 1.96498 A12 1.88894 0.00001 0.00023 0.00015 0.00038 1.88931 A13 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A14 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A15 1.93855 0.00000 -0.00002 -0.00002 -0.00004 1.93851 A16 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A17 2.16468 0.00004 0.00002 0.00015 0.00017 2.16485 A18 2.12108 -0.00004 -0.00007 -0.00010 -0.00018 2.12091 A19 1.90802 0.00003 0.00046 0.00003 0.00049 1.90850 A20 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A21 1.98692 -0.00007 -0.00070 -0.00048 -0.00117 1.98575 A22 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95482 A23 1.87152 0.00003 0.00004 0.00059 0.00063 1.87215 A24 1.83078 0.00003 0.00002 0.00016 0.00018 1.83096 A25 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A26 1.90802 0.00003 0.00046 0.00003 0.00049 1.90850 A27 1.98692 -0.00007 -0.00070 -0.00048 -0.00117 1.98575 A28 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95482 A29 1.83078 0.00003 0.00002 0.00016 0.00018 1.83096 A30 1.87152 0.00003 0.00004 0.00059 0.00063 1.87215 A31 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A32 1.90633 -0.00001 -0.00001 -0.00009 -0.00009 1.90623 A33 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A34 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A35 1.93439 0.00001 0.00007 0.00017 0.00024 1.93463 A36 1.93678 0.00002 -0.00013 0.00028 0.00015 1.93693 A37 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A38 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A39 1.90633 -0.00001 -0.00001 -0.00009 -0.00009 1.90623 A40 1.93439 0.00001 0.00007 0.00017 0.00024 1.93463 A41 1.93678 0.00002 -0.00013 0.00028 0.00015 1.93693 A42 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A43 1.89698 0.00001 0.00048 0.00059 0.00107 1.89804 A44 1.89698 0.00001 0.00048 0.00059 0.00107 1.89804 A45 1.88486 -0.00005 0.00012 0.00009 0.00020 1.88507 A46 1.89919 0.00002 -0.00041 0.00049 0.00007 1.89927 A47 1.92987 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A48 1.89919 0.00002 -0.00041 0.00049 0.00007 1.89927 A49 1.92987 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A50 1.92003 0.00009 0.00091 0.00018 0.00108 1.92112 D1 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D2 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D3 1.00832 -0.00001 -0.00029 -0.00007 -0.00037 1.00795 D4 2.14531 -0.00002 -0.00040 -0.00074 -0.00114 2.14417 D5 0.01603 0.00000 -0.00013 -0.00045 -0.00059 0.01544 D6 -2.13334 -0.00001 -0.00032 -0.00063 -0.00094 -2.13428 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14153 0.00000 -0.00002 -0.00057 -0.00059 3.14094 D9 -3.14153 0.00000 0.00002 0.00057 0.00059 -3.14094 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09343 0.00001 0.00082 -0.00018 0.00064 3.09407 D12 0.94551 0.00002 0.00023 0.00023 0.00046 0.94596 D13 -1.09752 0.00002 0.00073 0.00028 0.00102 -1.09651 D14 -1.03136 0.00000 0.00065 -0.00029 0.00036 -1.03101 D15 3.10390 0.00001 0.00006 0.00012 0.00018 3.10408 D16 1.06087 0.00001 0.00057 0.00017 0.00074 1.06160 D17 1.06434 0.00000 0.00065 -0.00029 0.00036 1.06470 D18 -1.08358 0.00001 0.00006 0.00012 0.00018 -1.08341 D19 -3.12661 0.00001 0.00056 0.00017 0.00073 -3.12588 D20 -0.95502 0.00001 0.00027 0.00003 0.00030 -0.95472 D21 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D22 1.16773 0.00002 0.00015 0.00032 0.00047 1.16820 D23 1.08183 -0.00001 0.00009 -0.00017 -0.00008 1.08175 D24 -1.04148 -0.00002 -0.00014 -0.00022 -0.00035 -1.04184 D25 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07853 D26 -3.12019 -0.00001 0.00004 -0.00023 -0.00019 -3.12038 D27 1.03968 -0.00002 -0.00018 -0.00028 -0.00046 1.03922 D28 -0.99745 0.00001 -0.00008 0.00006 -0.00002 -0.99747 D29 0.99622 0.00002 0.00038 0.00018 0.00056 0.99678 D30 -2.14531 0.00002 0.00040 0.00074 0.00114 -2.14417 D31 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D32 -0.01603 0.00000 0.00013 0.00045 0.00059 -0.01544 D33 -1.00832 0.00001 0.00029 0.00007 0.00037 -1.00795 D34 2.13334 0.00001 0.00032 0.00063 0.00094 2.13428 D35 -0.94551 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D36 -3.09343 -0.00001 -0.00082 0.00018 -0.00064 -3.09407 D37 1.09753 -0.00002 -0.00073 -0.00028 -0.00102 1.09651 D38 -3.10390 -0.00001 -0.00006 -0.00012 -0.00018 -3.10408 D39 1.03136 0.00000 -0.00065 0.00029 -0.00036 1.03101 D40 -1.06087 -0.00001 -0.00057 -0.00017 -0.00074 -1.06160 D41 1.08358 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D42 -1.06434 0.00000 -0.00065 0.00029 -0.00036 -1.06470 D43 3.12661 -0.00001 -0.00056 -0.00017 -0.00073 3.12588 D44 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D45 -1.16773 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D46 0.95502 -0.00001 -0.00027 -0.00004 -0.00030 0.95472 D47 1.04148 0.00002 0.00014 0.00022 0.00035 1.04184 D48 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07853 D49 -1.08183 0.00001 -0.00009 0.00017 0.00008 -1.08175 D50 -1.03968 0.00002 0.00018 0.00028 0.00046 -1.03922 D51 0.99745 -0.00001 0.00008 -0.00006 0.00002 0.99747 D52 3.12019 0.00001 -0.00004 0.00023 0.00019 3.12038 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11991 0.00002 0.00069 -0.00017 0.00052 2.12043 D55 -2.13898 0.00006 0.00090 0.00044 0.00133 -2.13764 D56 -2.11991 -0.00002 -0.00069 0.00017 -0.00052 -2.12043 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02430 0.00004 0.00021 0.00061 0.00081 2.02511 D59 2.13898 -0.00006 -0.00090 -0.00044 -0.00133 2.13764 D60 -2.02430 -0.00004 -0.00021 -0.00061 -0.00081 -2.02511 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.85946 0.00002 0.00092 0.00202 0.00294 1.86240 D63 -2.31100 0.00003 0.00109 0.00217 0.00326 -2.30774 D64 -0.22987 0.00003 0.00147 0.00210 0.00357 -0.22630 D65 -1.85946 -0.00002 -0.00092 -0.00202 -0.00294 -1.86240 D66 0.22987 -0.00003 -0.00147 -0.00210 -0.00357 0.22630 D67 2.31100 -0.00003 -0.00109 -0.00217 -0.00326 2.30774 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10969 0.00000 0.00028 -0.00022 0.00007 2.10976 D70 -2.10427 0.00000 0.00005 -0.00007 -0.00002 -2.10429 D71 -2.10970 0.00000 -0.00028 0.00022 -0.00007 -2.10976 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06922 0.00000 -0.00023 0.00015 -0.00009 2.06913 D74 2.10427 0.00000 -0.00005 0.00007 0.00002 2.10429 D75 -2.06922 0.00000 0.00023 -0.00015 0.00009 -2.06913 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.38395 -0.00007 -0.00252 -0.00361 -0.00612 0.37783 D78 2.44283 -0.00007 -0.00317 -0.00271 -0.00588 2.43695 D79 -1.72969 0.00003 -0.00238 -0.00256 -0.00494 -1.73463 D80 -0.38395 0.00007 0.00252 0.00361 0.00612 -0.37783 D81 -2.44283 0.00007 0.00317 0.00271 0.00588 -2.43695 D82 1.72969 -0.00003 0.00239 0.00256 0.00494 1.73463 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008142 0.001800 NO RMS Displacement 0.001198 0.001200 YES Predicted change in Energy=-1.495660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627459 -0.669399 1.487100 2 6 0 0.732755 -1.294644 0.115619 3 6 0 0.732755 1.294643 0.115620 4 6 0 0.627459 0.669397 1.487100 5 6 0 -0.434731 -0.777022 -0.761560 6 1 0 -0.338524 -1.188051 -1.774172 7 6 0 -0.434730 0.777022 -0.761559 8 1 0 -0.338523 1.188052 -1.774171 9 1 0 0.713851 2.387933 0.149711 10 1 0 0.713849 -2.387934 0.149709 11 6 0 2.038909 0.778013 -0.556912 12 1 0 2.103963 1.168551 -1.580455 13 1 0 2.903511 1.169729 -0.012671 14 6 0 2.038909 -0.778014 -0.556913 15 1 0 2.103963 -1.168552 -1.580456 16 1 0 2.903510 -1.169731 -0.012671 17 8 0 -1.723664 -1.143573 -0.277005 18 8 0 -1.723663 1.143574 -0.277004 19 6 0 -2.343024 0.000001 0.276667 20 1 0 -3.402872 0.000001 -0.005641 21 1 0 -2.244176 0.000000 1.372041 22 1 0 0.557939 1.277604 2.384877 23 1 0 0.557938 -1.277606 2.384876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510953 0.000000 3 C 2.397813 2.589287 0.000000 4 C 1.338796 2.397813 1.510953 0.000000 5 C 2.489237 1.549322 2.534613 2.876951 0.000000 6 H 3.440642 2.174928 3.298897 3.875453 1.097080 7 C 2.876951 2.534613 1.549322 2.489237 1.554044 8 H 3.875453 3.298897 2.174928 3.440642 2.212725 9 H 3.338166 3.682783 1.093985 2.179321 3.488064 10 H 2.179321 1.093985 3.682783 3.338166 2.178230 11 C 2.874923 2.540521 1.557320 2.486358 2.928978 12 H 3.868852 3.290017 2.184669 3.440801 3.301638 13 H 3.288178 3.286605 2.178128 2.771291 3.936309 14 C 2.486358 1.557320 2.540521 2.874923 2.482091 15 H 3.440801 2.184669 3.290017 3.868852 2.696081 16 H 2.771291 2.178128 3.286605 3.288178 3.443676 17 O 2.977362 2.492181 3.483252 3.453506 1.424956 18 O 3.453507 3.483252 2.492181 2.977362 2.363224 19 C 3.276738 3.341026 3.341026 3.276738 2.307220 20 H 4.349706 4.335230 4.335230 4.349705 3.159911 21 H 2.950867 3.480922 3.480921 2.950867 2.903465 22 H 2.145147 3.434611 2.276045 1.086624 3.886765 23 H 1.086624 2.276045 3.434611 2.145147 3.337070 6 7 8 9 10 6 H 0.000000 7 C 2.212725 0.000000 8 H 2.376103 1.097080 0.000000 9 H 4.194816 2.178230 2.499705 0.000000 10 H 2.499705 3.488065 4.194816 4.775867 0.000000 11 C 3.316522 2.482091 2.702228 2.201577 3.504043 12 H 3.399536 2.696081 2.450234 2.532347 4.192192 13 H 4.378676 3.443676 3.689716 2.510976 4.180664 14 C 2.702228 2.928978 3.316522 3.504043 2.201577 15 H 2.450234 3.301638 3.399536 4.192192 2.532347 16 H 3.689716 3.936309 4.378675 4.180664 2.510976 17 O 2.040122 2.363224 3.097837 4.312203 2.769835 18 O 3.097837 1.424956 2.040122 2.769835 4.312203 19 C 3.104098 2.307220 3.104099 3.881085 3.881085 20 H 3.732210 3.159911 3.732211 4.761697 4.761697 21 H 3.865441 2.903465 3.865441 3.993274 3.993274 22 H 4.917396 3.337070 4.255508 2.500622 4.296097 23 H 4.255508 3.886766 4.917396 4.296097 2.500622 11 12 13 14 15 11 C 0.000000 12 H 1.097448 0.000000 13 H 1.094155 1.759893 0.000000 14 C 1.556027 2.200224 2.199417 0.000000 15 H 2.200224 2.337103 2.926565 1.097448 0.000000 16 H 2.199417 2.926565 2.339459 1.094155 1.759893 17 O 4.234123 4.657857 5.179959 3.790638 4.043554 18 O 3.790638 4.043554 4.634791 4.234123 4.657857 19 C 4.527858 4.958842 5.383131 4.527858 4.958842 20 H 5.524689 5.845578 6.413951 5.524689 5.845578 21 H 4.761406 5.384149 5.457505 4.761406 5.384149 22 H 3.331215 4.257457 3.355828 3.882392 4.908944 23 H 3.882392 4.908944 4.152034 3.331215 4.257457 16 17 18 19 20 16 H 0.000000 17 O 4.634791 0.000000 18 O 5.179959 2.287146 0.000000 19 C 5.383131 1.413478 1.413478 0.000000 20 H 6.413951 2.049668 2.049668 1.096803 0.000000 21 H 5.457506 2.073173 2.073173 1.099825 1.800163 22 H 4.152034 4.260683 3.508459 3.806889 4.799465 23 H 3.355828 3.508459 4.260683 3.806889 4.799465 21 22 23 21 H 0.000000 22 H 3.241906 0.000000 23 H 3.241906 2.555210 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 -0.632556 0.669398 1.479909 2 6 0 -0.731209 1.294643 0.107934 3 6 0 -0.731208 -1.294643 0.107935 4 6 0 -0.632556 -0.669398 1.479909 5 6 0 0.440512 0.777022 -0.763580 6 1 0 0.349211 1.188051 -1.776646 7 6 0 0.440512 -0.777022 -0.763580 8 1 0 0.349211 -1.188052 -1.776646 9 1 0 -0.712469 -2.387934 0.142116 10 1 0 -0.712469 2.387934 0.142115 11 6 0 -2.034090 -0.778014 -0.570916 12 1 0 -2.094186 -1.168552 -1.594761 13 1 0 -2.901317 -1.169730 -0.030868 14 6 0 -2.034090 0.778013 -0.570916 15 1 0 -2.094186 1.168551 -1.594762 16 1 0 -2.901317 1.169730 -0.030869 17 8 0 1.727083 1.143573 -0.272788 18 8 0 1.727083 -1.143573 -0.272788 19 6 0 2.343754 0.000000 0.283878 20 1 0 3.404957 0.000000 0.006706 21 1 0 2.239602 0.000000 1.378760 22 1 0 -0.567385 -1.277604 2.378012 23 1 0 -0.567385 1.277605 2.378012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404762 1.1623310 1.0593486 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 674.9090764711 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoproductoptfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000235 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) = -500.585709203 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 -0.000013995 0.000118572 0.000036444 2 6 0.000011360 -0.000040045 -0.000099285 3 6 0.000011359 0.000040046 -0.000099285 4 6 -0.000013994 -0.000118570 0.000036443 5 6 0.000042536 0.000166863 -0.000032277 6 1 0.000001848 0.000024527 0.000025046 7 6 0.000042533 -0.000166865 -0.000032280 8 1 0.000001848 -0.000024529 0.000025045 9 1 -0.000003075 -0.000042500 0.000004046 10 1 -0.000003074 0.000042500 0.000004046 11 6 0.000020059 0.000025022 0.000027818 12 1 0.000002804 -0.000002411 0.000007266 13 1 -0.000014630 -0.000007258 -0.000019006 14 6 0.000020058 -0.000025021 0.000027820 15 1 0.000002803 0.000002410 0.000007264 16 1 -0.000014630 0.000007259 -0.000019007 17 8 -0.000063803 -0.000090462 0.000070453 18 8 -0.000063797 0.000090470 0.000070458 19 6 0.000026224 -0.000000006 -0.000004321 20 1 0.000043573 -0.000000001 -0.000007441 21 1 -0.000027628 0.000000001 -0.000055850 22 1 -0.000004189 0.000032789 0.000013301 23 1 -0.000004189 -0.000032790 0.000013301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166865 RMS 0.000049691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111194 RMS 0.000020955 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= -1.91D-06 DEPred=-1.50D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.0928D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01165 0.01622 Eigenvalues --- 0.01840 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04641 0.04842 0.04894 Eigenvalues --- 0.04943 0.05014 0.05512 0.06536 0.06886 Eigenvalues --- 0.07495 0.07567 0.07741 0.07925 0.08389 Eigenvalues --- 0.08444 0.08795 0.09267 0.10144 0.10579 Eigenvalues --- 0.11747 0.12150 0.12698 0.15044 0.16000 Eigenvalues --- 0.16846 0.18526 0.21805 0.24123 0.24213 Eigenvalues --- 0.25528 0.25950 0.27376 0.28071 0.28698 Eigenvalues --- 0.30317 0.32840 0.32916 0.33043 0.33165 Eigenvalues --- 0.33201 0.33221 0.33390 0.33392 0.33899 Eigenvalues --- 0.34224 0.35730 0.35941 0.36188 0.36988 Eigenvalues --- 0.39100 0.39573 0.52340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.52617401D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34399 -0.39587 0.04021 0.01145 0.00021 Iteration 1 RMS(Cart)= 0.00072062 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85529 0.00005 -0.00002 0.00015 0.00013 2.85542 R2 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.92779 -0.00001 0.00002 -0.00003 -0.00001 2.92779 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.85529 0.00005 -0.00002 0.00015 0.00013 2.85542 R8 2.92779 -0.00001 0.00002 -0.00003 -0.00001 2.92779 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07318 -0.00003 -0.00003 -0.00002 -0.00004 2.07314 R13 2.93672 -0.00011 -0.00005 -0.00039 -0.00044 2.93628 R14 2.69278 0.00007 0.00001 0.00001 0.00002 2.69280 R15 2.07318 -0.00003 -0.00003 -0.00002 -0.00004 2.07314 R16 2.69278 0.00007 0.00001 0.00001 0.00002 2.69280 R17 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R19 2.94047 -0.00001 -0.00004 -0.00005 -0.00009 2.94038 R20 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R22 2.67109 0.00000 0.00016 -0.00005 0.00010 2.67119 R23 2.67109 0.00000 0.00016 -0.00005 0.00010 2.67119 R24 2.07266 -0.00004 -0.00005 -0.00003 -0.00008 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 2.16485 0.00002 0.00012 0.00007 0.00019 2.16503 A4 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.88931 0.00001 0.00010 0.00008 0.00017 1.88949 A7 1.91612 0.00000 -0.00006 0.00001 -0.00006 1.91607 A8 1.85113 0.00002 0.00009 0.00016 0.00025 1.85139 A9 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A10 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A11 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A12 1.88931 0.00001 0.00010 0.00008 0.00017 1.88949 A13 1.91612 0.00000 -0.00006 0.00001 -0.00006 1.91607 A14 1.85113 0.00002 0.00009 0.00016 0.00025 1.85139 A15 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16485 0.00002 0.00012 0.00007 0.00019 2.16503 A18 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A19 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90862 A20 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A21 1.98575 -0.00002 -0.00033 -0.00009 -0.00042 1.98532 A22 1.95482 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A23 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A24 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A25 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A26 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90862 A27 1.98575 -0.00002 -0.00033 -0.00009 -0.00042 1.98532 A28 1.95482 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A29 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A30 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A31 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A32 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A34 1.86468 0.00000 -0.00010 0.00000 -0.00009 1.86459 A35 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A36 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A38 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A39 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A40 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A42 1.86468 0.00000 -0.00010 0.00000 -0.00009 1.86459 A43 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A44 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A45 1.88507 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 -0.00025 0.00016 -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 1.92112 0.00000 0.00038 -0.00026 0.00011 1.92123 D1 -0.99678 -0.00001 -0.00015 -0.00012 -0.00026 -0.99704 D2 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D3 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D4 2.14417 -0.00001 -0.00033 -0.00014 -0.00047 2.14370 D5 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D6 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D9 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D12 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D13 -1.09651 0.00000 0.00026 -0.00005 0.00021 -1.09630 D14 -1.03101 -0.00001 0.00009 -0.00016 -0.00008 -1.03108 D15 3.10408 0.00000 0.00005 -0.00006 -0.00002 3.10406 D16 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D17 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D18 -1.08341 0.00000 0.00006 0.00006 0.00011 -1.08329 D19 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D20 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D21 -3.07830 0.00000 -0.00003 0.00005 0.00002 -3.07828 D22 1.16820 0.00000 0.00013 -0.00005 0.00008 1.16828 D23 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D24 -1.04184 -0.00001 -0.00013 -0.00001 -0.00013 -1.04197 D25 -3.07853 -0.00001 0.00003 -0.00011 -0.00007 -3.07860 D26 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D27 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D28 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D29 0.99678 0.00001 0.00015 0.00012 0.00026 0.99704 D30 -2.14417 0.00001 0.00033 0.00014 0.00048 -2.14370 D31 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D32 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D33 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D34 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D35 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D36 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D37 1.09651 0.00000 -0.00026 0.00005 -0.00021 1.09630 D38 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D39 1.03101 0.00001 -0.00009 0.00016 0.00008 1.03108 D40 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D41 1.08341 0.00000 -0.00006 -0.00006 -0.00011 1.08329 D42 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D43 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D44 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D45 -1.16820 0.00000 -0.00013 0.00005 -0.00009 -1.16828 D46 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D47 1.04184 0.00001 0.00013 0.00001 0.00013 1.04197 D48 3.07853 0.00001 -0.00003 0.00011 0.00007 3.07860 D49 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D50 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D51 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D52 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D55 -2.13764 0.00001 0.00036 -0.00002 0.00034 -2.13731 D56 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02511 0.00001 0.00022 0.00004 0.00026 2.02537 D59 2.13764 -0.00001 -0.00036 0.00002 -0.00034 2.13731 D60 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.86240 0.00002 0.00082 0.00092 0.00174 1.86414 D63 -2.30774 0.00001 0.00089 0.00082 0.00171 -2.30602 D64 -0.22630 0.00001 0.00097 0.00081 0.00178 -0.22452 D65 -1.86240 -0.00002 -0.00082 -0.00092 -0.00174 -1.86414 D66 0.22630 -0.00001 -0.00097 -0.00081 -0.00178 0.22452 D67 2.30774 -0.00001 -0.00089 -0.00082 -0.00171 2.30602 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D70 -2.10429 -0.00001 -0.00001 -0.00009 -0.00010 -2.10440 D71 -2.10976 0.00001 0.00000 0.00002 0.00001 -2.10975 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06913 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D74 2.10429 0.00001 0.00001 0.00009 0.00010 2.10440 D75 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37783 -0.00001 -0.00167 -0.00129 -0.00296 0.37487 D78 2.43695 -0.00001 -0.00158 -0.00148 -0.00306 2.43389 D79 -1.73463 -0.00003 -0.00124 -0.00187 -0.00311 -1.73774 D80 -0.37783 0.00001 0.00167 0.00129 0.00296 -0.37487 D81 -2.43695 0.00001 0.00158 0.00148 0.00306 -2.43389 D82 1.73463 0.00003 0.00124 0.00187 0.00311 1.73774 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005565 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.087695D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627774 -0.669375 1.487148 2 6 0 0.733110 -1.294556 0.115565 3 6 0 0.733111 1.294556 0.115565 4 6 0 0.627775 0.669373 1.487148 5 6 0 -0.434740 -0.776905 -0.761104 6 1 0 -0.339044 -1.187805 -1.773791 7 6 0 -0.434740 0.776905 -0.761103 8 1 0 -0.339043 1.187807 -1.773790 9 1 0 0.714145 2.387804 0.149626 10 1 0 0.714143 -2.387804 0.149625 11 6 0 2.039150 0.777990 -0.557122 12 1 0 2.104058 1.168529 -1.580674 13 1 0 2.903851 1.169735 -0.013099 14 6 0 2.039149 -0.777991 -0.557122 15 1 0 2.104058 -1.168530 -1.580675 16 1 0 2.903851 -1.169737 -0.013099 17 8 0 -1.723221 -1.143824 -0.275590 18 8 0 -1.723220 1.143825 -0.275589 19 6 0 -2.343562 0.000001 0.276605 20 1 0 -3.402713 0.000001 -0.008134 21 1 0 -2.247120 0.000000 1.372112 22 1 0 0.558046 1.277764 2.384816 23 1 0 0.558045 -1.277766 2.384815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397782 2.589112 0.000000 4 C 1.338748 2.397782 1.511022 0.000000 5 C 2.489002 1.549317 2.534437 2.876681 0.000000 6 H 3.440527 2.174988 3.298681 3.875251 1.097056 7 C 2.876681 2.534437 1.549317 2.489003 1.553810 8 H 3.875251 3.298681 2.174988 3.440527 2.212415 9 H 3.338078 3.682567 1.093943 2.179318 3.487799 10 H 2.179318 1.093943 3.682567 3.338078 2.178154 11 C 2.875045 2.540412 1.557269 2.486527 2.929067 12 H 3.868958 3.289911 2.184630 3.440945 3.301803 13 H 3.288403 3.286549 2.178130 2.771575 3.936383 14 C 2.486527 1.557269 2.540412 2.875045 2.482285 15 H 3.440945 2.184630 3.289912 3.868958 2.696398 16 H 2.771575 2.178130 3.286549 3.288402 3.443837 17 O 2.976495 2.491843 3.483140 3.452841 1.424969 18 O 3.452841 3.483140 2.491843 2.976495 2.363283 19 C 3.277547 3.341814 3.341814 3.277547 2.307384 20 H 4.350720 4.335460 4.335460 4.350720 3.159021 21 H 2.954034 3.483757 3.483757 2.954034 2.904981 22 H 2.145232 3.434673 2.276055 1.086650 3.886399 23 H 1.086650 2.276055 3.434673 2.145232 3.336658 6 7 8 9 10 6 H 0.000000 7 C 2.212415 0.000000 8 H 2.375612 1.097056 0.000000 9 H 4.194487 2.178154 2.499745 0.000000 10 H 2.499745 3.487799 4.194487 4.775608 0.000000 11 C 3.316691 2.482285 2.702597 2.201507 3.503910 12 H 3.399758 2.696398 2.450797 2.532278 4.192053 13 H 4.378859 3.443837 3.690085 2.510973 4.180597 14 C 2.702597 2.929067 3.316691 3.503910 2.201507 15 H 2.450798 3.301804 3.399758 4.192053 2.532278 16 H 3.690085 3.936383 4.378859 4.180597 2.510973 17 O 2.040217 2.363283 3.097911 4.312070 2.769303 18 O 3.097911 1.424969 2.040217 2.769303 4.312070 19 C 3.103723 2.307384 3.103723 3.881662 3.881662 20 H 3.730214 3.159021 3.730214 4.761828 4.761828 21 H 3.866309 2.904981 3.866309 3.995644 3.995644 22 H 4.917094 3.336658 4.255216 2.500525 4.296142 23 H 4.255216 3.886399 4.917094 4.296142 2.500525 11 12 13 14 15 11 C 0.000000 12 H 1.097449 0.000000 13 H 1.094137 1.759820 0.000000 14 C 1.555981 2.200185 2.199388 0.000000 15 H 2.200185 2.337059 2.926508 1.097449 0.000000 16 H 2.199388 2.926508 2.339473 1.094137 1.759820 17 O 4.234154 4.658142 5.179889 3.790583 4.043750 18 O 3.790583 4.043750 4.634583 4.234154 4.658142 19 C 4.528634 4.959463 5.384009 4.528634 4.959463 20 H 5.524539 5.844902 6.414130 5.524539 5.844902 21 H 4.764381 5.386758 5.460733 4.764381 5.386759 22 H 3.331432 4.257605 3.356258 3.882627 4.909137 23 H 3.882627 4.909137 4.152476 3.331432 4.257605 16 17 18 19 20 16 H 0.000000 17 O 4.634583 0.000000 18 O 5.179889 2.287649 0.000000 19 C 5.384009 1.413533 1.413533 0.000000 20 H 6.414130 2.049528 2.049528 1.096758 0.000000 21 H 5.460733 2.073096 2.073096 1.099744 1.800132 22 H 4.152476 4.259815 3.507117 3.807435 4.800677 23 H 3.356257 3.507117 4.259815 3.807435 4.800677 21 22 23 21 H 0.000000 22 H 3.244566 0.000000 23 H 3.244566 2.555531 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 -0.632221 0.669374 1.479901 2 6 0 -0.731373 1.294556 0.107858 3 6 0 -0.731373 -1.294556 0.107858 4 6 0 -0.632221 -0.669374 1.479901 5 6 0 0.440416 0.776905 -0.763538 6 1 0 0.349285 1.187806 -1.776646 7 6 0 0.440416 -0.776905 -0.763538 8 1 0 0.349285 -1.187806 -1.776646 9 1 0 -0.712560 -2.387804 0.142003 10 1 0 -0.712560 2.387804 0.142003 11 6 0 -2.034367 -0.777990 -0.570710 12 1 0 -2.094661 -1.168530 -1.594544 13 1 0 -2.901512 -1.169736 -0.030589 14 6 0 -2.034367 0.777990 -0.570710 15 1 0 -2.094661 1.168530 -1.594544 16 1 0 -2.901512 1.169736 -0.030589 17 8 0 1.726696 1.143824 -0.272221 18 8 0 1.726696 -1.143824 -0.272221 19 6 0 2.344542 0.000000 0.282764 20 1 0 3.404966 0.000000 0.002802 21 1 0 2.243164 0.000000 1.377825 22 1 0 -0.566539 -1.277765 2.377874 23 1 0 -0.566539 1.277765 2.377874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406852 1.1622981 1.0592415 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 674.9066397673 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoproductoptfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000086 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) = -500.585709602 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 -0.000001374 0.000042778 0.000021335 2 6 -0.000001986 -0.000024054 -0.000058703 3 6 -0.000001986 0.000024055 -0.000058708 4 6 -0.000001380 -0.000042779 0.000021335 5 6 0.000055589 0.000083672 -0.000014331 6 1 0.000008457 0.000006795 0.000004942 7 6 0.000055590 -0.000083671 -0.000014331 8 1 0.000008457 -0.000006796 0.000004942 9 1 -0.000002377 -0.000015199 0.000005428 10 1 -0.000002377 0.000015199 0.000005428 11 6 0.000011604 0.000031053 0.000011270 12 1 -0.000003019 -0.000002577 0.000004341 13 1 -0.000009659 -0.000003174 -0.000003730 14 6 0.000011604 -0.000031051 0.000011274 15 1 -0.000003021 0.000002575 0.000004340 16 1 -0.000009657 0.000003174 -0.000003733 17 8 -0.000045416 0.000011515 0.000043900 18 8 -0.000045411 -0.000011508 0.000043902 19 6 0.000004952 -0.000000006 -0.000061515 20 1 -0.000015856 0.000000000 0.000024617 21 1 -0.000010394 0.000000001 -0.000002742 22 1 -0.000001169 0.000010622 0.000005368 23 1 -0.000001170 -0.000010622 0.000005368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083672 RMS 0.000026948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067636 RMS 0.000011623 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= -3.98D-07 DEPred=-3.09D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.81D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00466 0.00626 0.01164 0.01622 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04598 0.04838 0.04894 Eigenvalues --- 0.04942 0.05011 0.05544 0.06536 0.06879 Eigenvalues --- 0.07567 0.07568 0.07741 0.07961 0.08392 Eigenvalues --- 0.08443 0.08789 0.09656 0.10146 0.10447 Eigenvalues --- 0.11750 0.12153 0.12475 0.14589 0.16000 Eigenvalues --- 0.16845 0.18528 0.20202 0.24213 0.24792 Eigenvalues --- 0.25528 0.25838 0.27417 0.28071 0.28623 Eigenvalues --- 0.30143 0.32900 0.32916 0.33043 0.33201 Eigenvalues --- 0.33208 0.33233 0.33349 0.33390 0.33902 Eigenvalues --- 0.34490 0.35079 0.35949 0.36188 0.36309 Eigenvalues --- 0.39106 0.39456 0.51284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19805125D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13523 -0.03558 -0.19063 0.08506 0.00593 Iteration 1 RMS(Cart)= 0.00014912 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 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R6 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R13 2.93628 -0.00007 -0.00022 -0.00012 -0.00034 2.93593 R14 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R15 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R16 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R19 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 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 2.12073 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A5 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A9 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A10 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A11 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A12 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A13 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A14 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A15 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 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 2.12073 A19 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A20 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A21 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A22 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A23 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A24 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A25 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A26 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A27 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A28 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A29 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A31 1.91181 0.00000 -0.00003 0.00001 -0.00001 1.91179 A32 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A33 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.86459 0.00000 -0.00003 0.00004 0.00001 1.86460 A35 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A36 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A37 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.91181 0.00000 -0.00003 0.00001 -0.00001 1.91179 A39 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A42 1.86459 0.00000 -0.00003 0.00004 0.00001 1.86460 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 0.00004 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00010 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 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D2 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D3 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D4 2.14370 0.00000 -0.00010 0.00007 -0.00004 2.14366 D5 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D6 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D9 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D12 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D13 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D14 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D15 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D16 1.06150 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D17 1.06475 0.00000 -0.00004 0.00005 0.00000 1.06475 D18 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D19 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D20 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D21 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D22 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16826 D23 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D24 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D25 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D26 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D27 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D28 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D29 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D30 -2.14370 0.00000 0.00010 -0.00007 0.00004 -2.14366 D31 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D32 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D33 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D34 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D35 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D36 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D37 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D38 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D39 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D40 -1.06150 0.00000 0.00009 0.00001 0.00010 -1.06141 D41 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D42 -1.06475 0.00000 0.00004 -0.00005 0.00000 -1.06475 D43 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D44 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D45 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16826 D46 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D47 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D48 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D49 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D50 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D51 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D52 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D55 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D56 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D59 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D60 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.86414 0.00001 0.00032 0.00014 0.00046 1.86461 D63 -2.30602 0.00001 0.00030 0.00010 0.00040 -2.30562 D64 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D65 -1.86414 -0.00001 -0.00032 -0.00014 -0.00046 -1.86460 D66 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D67 2.30602 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D70 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 -0.00001 0.00003 0.00003 2.06907 D74 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D75 -2.06904 0.00000 0.00001 -0.00003 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D78 2.43389 0.00001 -0.00037 -0.00008 -0.00044 2.43345 D79 -1.73774 0.00000 -0.00031 -0.00028 -0.00060 -1.73834 D80 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D81 -2.43389 -0.00001 0.00037 0.00008 0.00044 -2.43345 D82 1.73774 0.00000 0.00031 0.00028 0.00060 1.73834 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001234 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.015183D-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(1,23) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,22) 1.0867 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5538 -DE/DX = -0.0001 ! ! R14 R(5,17) 1.425 -DE/DX = 0.0001 ! ! R15 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R16 R(7,18) 1.425 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.0974 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0941 -DE/DX = 0.0 ! ! R19 R(11,14) 1.556 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0974 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0941 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4135 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4135 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0968 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,23) 121.5122 -DE/DX = 0.0 ! ! A3 A(4,1,23) 124.0473 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.8346 -DE/DX = 0.0 ! ! A5 A(1,2,10) 112.5826 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.2596 -DE/DX = 0.0 ! ! A7 A(5,2,10) 109.7826 -DE/DX = 0.0 ! ! A8 A(5,2,14) 106.0766 -DE/DX = 0.0 ! ! A9 A(10,2,14) 111.069 -DE/DX = 0.0 ! ! A10 A(4,3,7) 108.8346 -DE/DX = 0.0 ! ! A11 A(4,3,9) 112.5826 -DE/DX = 0.0 ! ! A12 A(4,3,11) 108.2596 -DE/DX = 0.0 ! ! A13 A(7,3,9) 109.7826 -DE/DX = 0.0 ! ! A14 A(7,3,11) 106.0766 -DE/DX = 0.0 ! ! A15 A(9,3,11) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4405 -DE/DX = 0.0 ! ! A17 A(1,4,22) 124.0473 -DE/DX = 0.0 ! ! A18 A(3,4,22) 121.5122 -DE/DX = 0.0 ! ! A19 A(2,5,6) 109.3556 -DE/DX = 0.0 ! ! A20 A(2,5,7) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,5,17) 113.7507 -DE/DX = 0.0 ! ! A22 A(6,5,7) 111.9964 -DE/DX = 0.0 ! ! A23 A(6,5,17) 107.2743 -DE/DX = 0.0 ! ! A24 A(7,5,17) 104.9214 -DE/DX = 0.0 ! ! A25 A(3,7,5) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,7,8) 109.3556 -DE/DX = 0.0 ! ! A27 A(3,7,18) 113.7507 -DE/DX = 0.0 ! ! A28 A(5,7,8) 111.9964 -DE/DX = 0.0 ! ! A29 A(5,7,18) 104.9214 -DE/DX = 0.0 ! ! A30 A(8,7,18) 107.2743 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.5384 -DE/DX = 0.0 ! ! A32 A(3,11,13) 109.2238 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.3728 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.8329 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.8462 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.9799 -DE/DX = 0.0 ! ! A37 A(2,14,11) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,14,15) 109.5385 -DE/DX = 0.0 ! ! A39 A(2,14,16) 109.2238 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.8462 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.9799 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.8329 -DE/DX = 0.0 ! ! A43 A(5,17,19) 108.7575 -DE/DX = 0.0 ! ! A44 A(7,18,19) 108.7575 -DE/DX = 0.0 ! ! A45 A(17,19,18) 108.0347 -DE/DX = 0.0 ! ! A46 A(17,19,20) 108.8076 -DE/DX = 0.0 ! ! A47 A(17,19,21) 110.5276 -DE/DX = 0.0 ! ! A48 A(18,19,20) 108.8076 -DE/DX = 0.0 ! ! A49 A(18,19,21) 110.5276 -DE/DX = 0.0 ! ! A50 A(20,19,21) 110.0784 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -57.1264 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -179.0752 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 57.749 -DE/DX = 0.0 ! ! D4 D(23,1,2,5) 122.8249 -DE/DX = 0.0 ! ! D5 D(23,1,2,10) 0.8761 -DE/DX = 0.0 ! ! D6 D(23,1,2,14) -122.2997 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,22) 179.9499 -DE/DX = 0.0 ! ! D9 D(23,1,4,3) -179.9499 -DE/DX = 0.0 ! ! D10 D(23,1,4,22) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 177.2901 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 54.2163 -DE/DX = 0.0 ! ! D13 D(1,2,5,17) -62.8135 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -59.0767 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 177.8496 -DE/DX = 0.0 ! ! D16 D(10,2,5,17) 60.8197 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 61.0057 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -62.0681 -DE/DX = 0.0 ! ! D19 D(14,2,5,17) -179.0979 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -54.7007 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -176.3722 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 66.9375 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 61.971 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -59.7005 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -176.3908 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) -178.7878 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 59.5406 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -57.1496 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 57.1264 -DE/DX = 0.0 ! ! D30 D(7,3,4,22) -122.8249 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 179.0752 -DE/DX = 0.0 ! ! D32 D(9,3,4,22) -0.8761 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.749 -DE/DX = 0.0 ! ! D34 D(11,3,4,22) 122.2997 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -54.2163 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) -177.2901 -DE/DX = 0.0 ! ! D37 D(4,3,7,18) 62.8135 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -177.8496 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 59.0767 -DE/DX = 0.0 ! ! D40 D(9,3,7,18) -60.8197 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 62.0681 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -61.0057 -DE/DX = 0.0 ! ! D43 D(11,3,7,18) 179.0979 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.3722 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.9375 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7007 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 59.7005 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 176.3907 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -61.971 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.5407 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 57.1496 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.7878 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 121.4961 -DE/DX = 0.0 ! ! D55 D(2,5,7,18) -122.4586 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) -121.4961 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) 0.0 -DE/DX = 0.0 ! ! D58 D(6,5,7,18) 116.0453 -DE/DX = 0.0 ! ! D59 D(17,5,7,3) 122.4586 -DE/DX = 0.0 ! ! D60 D(17,5,7,8) -116.0453 -DE/DX = 0.0 ! ! D61 D(17,5,7,18) 0.0 -DE/DX = 0.0 ! ! D62 D(2,5,17,19) 106.8076 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -132.1255 -DE/DX = 0.0 ! ! D64 D(7,5,17,19) -12.8639 -DE/DX = 0.0 ! ! D65 D(3,7,18,19) -106.8076 -DE/DX = 0.0 ! ! D66 D(5,7,18,19) 12.8639 -DE/DX = 0.0 ! ! D67 D(8,7,18,19) 132.1255 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) 0.0 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 120.8797 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.573 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -120.8797 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 118.5473 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.573 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -118.5473 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.0 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) 21.4785 -DE/DX = 0.0 ! ! D78 D(5,17,19,20) 139.4519 -DE/DX = 0.0 ! ! D79 D(5,17,19,21) -99.5652 -DE/DX = 0.0 ! ! D80 D(7,18,19,17) -21.4785 -DE/DX = 0.0 ! ! D81 D(7,18,19,20) -139.4519 -DE/DX = 0.0 ! ! D82 D(7,18,19,21) 99.5652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627774 -0.669375 1.487148 2 6 0 0.733110 -1.294556 0.115565 3 6 0 0.733111 1.294556 0.115565 4 6 0 0.627775 0.669373 1.487148 5 6 0 -0.434740 -0.776905 -0.761104 6 1 0 -0.339044 -1.187805 -1.773791 7 6 0 -0.434740 0.776905 -0.761103 8 1 0 -0.339043 1.187807 -1.773790 9 1 0 0.714145 2.387804 0.149626 10 1 0 0.714143 -2.387804 0.149625 11 6 0 2.039150 0.777990 -0.557122 12 1 0 2.104058 1.168529 -1.580674 13 1 0 2.903851 1.169735 -0.013099 14 6 0 2.039149 -0.777991 -0.557122 15 1 0 2.104058 -1.168530 -1.580675 16 1 0 2.903851 -1.169737 -0.013099 17 8 0 -1.723221 -1.143824 -0.275590 18 8 0 -1.723220 1.143825 -0.275589 19 6 0 -2.343562 0.000001 0.276605 20 1 0 -3.402713 0.000001 -0.008134 21 1 0 -2.247120 0.000000 1.372112 22 1 0 0.558046 1.277764 2.384816 23 1 0 0.558045 -1.277766 2.384815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397782 2.589112 0.000000 4 C 1.338748 2.397782 1.511022 0.000000 5 C 2.489002 1.549317 2.534437 2.876681 0.000000 6 H 3.440527 2.174988 3.298681 3.875251 1.097056 7 C 2.876681 2.534437 1.549317 2.489003 1.553810 8 H 3.875251 3.298681 2.174988 3.440527 2.212415 9 H 3.338078 3.682567 1.093943 2.179318 3.487799 10 H 2.179318 1.093943 3.682567 3.338078 2.178154 11 C 2.875045 2.540412 1.557269 2.486527 2.929067 12 H 3.868958 3.289911 2.184630 3.440945 3.301803 13 H 3.288403 3.286549 2.178130 2.771575 3.936383 14 C 2.486527 1.557269 2.540412 2.875045 2.482285 15 H 3.440945 2.184630 3.289912 3.868958 2.696398 16 H 2.771575 2.178130 3.286549 3.288402 3.443837 17 O 2.976495 2.491843 3.483140 3.452841 1.424969 18 O 3.452841 3.483140 2.491843 2.976495 2.363283 19 C 3.277547 3.341814 3.341814 3.277547 2.307384 20 H 4.350720 4.335460 4.335460 4.350720 3.159021 21 H 2.954034 3.483757 3.483757 2.954034 2.904981 22 H 2.145232 3.434673 2.276055 1.086650 3.886399 23 H 1.086650 2.276055 3.434673 2.145232 3.336658 6 7 8 9 10 6 H 0.000000 7 C 2.212415 0.000000 8 H 2.375612 1.097056 0.000000 9 H 4.194487 2.178154 2.499745 0.000000 10 H 2.499745 3.487799 4.194487 4.775608 0.000000 11 C 3.316691 2.482285 2.702597 2.201507 3.503910 12 H 3.399758 2.696398 2.450797 2.532278 4.192053 13 H 4.378859 3.443837 3.690085 2.510973 4.180597 14 C 2.702597 2.929067 3.316691 3.503910 2.201507 15 H 2.450798 3.301804 3.399758 4.192053 2.532278 16 H 3.690085 3.936383 4.378859 4.180597 2.510973 17 O 2.040217 2.363283 3.097911 4.312070 2.769303 18 O 3.097911 1.424969 2.040217 2.769303 4.312070 19 C 3.103723 2.307384 3.103723 3.881662 3.881662 20 H 3.730214 3.159021 3.730214 4.761828 4.761828 21 H 3.866309 2.904981 3.866309 3.995644 3.995644 22 H 4.917094 3.336658 4.255216 2.500525 4.296142 23 H 4.255216 3.886399 4.917094 4.296142 2.500525 11 12 13 14 15 11 C 0.000000 12 H 1.097449 0.000000 13 H 1.094137 1.759820 0.000000 14 C 1.555981 2.200185 2.199388 0.000000 15 H 2.200185 2.337059 2.926508 1.097449 0.000000 16 H 2.199388 2.926508 2.339473 1.094137 1.759820 17 O 4.234154 4.658142 5.179889 3.790583 4.043750 18 O 3.790583 4.043750 4.634583 4.234154 4.658142 19 C 4.528634 4.959463 5.384009 4.528634 4.959463 20 H 5.524539 5.844902 6.414130 5.524539 5.844902 21 H 4.764381 5.386758 5.460733 4.764381 5.386759 22 H 3.331432 4.257605 3.356258 3.882627 4.909137 23 H 3.882627 4.909137 4.152476 3.331432 4.257605 16 17 18 19 20 16 H 0.000000 17 O 4.634583 0.000000 18 O 5.179889 2.287649 0.000000 19 C 5.384009 1.413533 1.413533 0.000000 20 H 6.414130 2.049528 2.049528 1.096758 0.000000 21 H 5.460733 2.073096 2.073096 1.099744 1.800132 22 H 4.152476 4.259815 3.507117 3.807435 4.800677 23 H 3.356257 3.507117 4.259815 3.807435 4.800677 21 22 23 21 H 0.000000 22 H 3.244566 0.000000 23 H 3.244566 2.555531 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 -0.632221 0.669374 1.479901 2 6 0 -0.731373 1.294556 0.107858 3 6 0 -0.731373 -1.294556 0.107858 4 6 0 -0.632221 -0.669374 1.479901 5 6 0 0.440416 0.776905 -0.763538 6 1 0 0.349285 1.187806 -1.776646 7 6 0 0.440416 -0.776905 -0.763538 8 1 0 0.349285 -1.187806 -1.776646 9 1 0 -0.712560 -2.387804 0.142003 10 1 0 -0.712560 2.387804 0.142003 11 6 0 -2.034367 -0.777990 -0.570710 12 1 0 -2.094661 -1.168530 -1.594544 13 1 0 -2.901512 -1.169736 -0.030589 14 6 0 -2.034367 0.777990 -0.570710 15 1 0 -2.094661 1.168530 -1.594544 16 1 0 -2.901512 1.169736 -0.030589 17 8 0 1.726696 1.143824 -0.272221 18 8 0 1.726696 -1.143824 -0.272221 19 6 0 2.344542 0.000000 0.282764 20 1 0 3.404966 0.000000 0.002802 21 1 0 2.243164 0.000000 1.377825 22 1 0 -0.566539 -1.277765 2.377874 23 1 0 -0.566539 1.277765 2.377874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406852 1.1622981 1.0592415 ********************************************************************** 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 -0.49918 -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 0.70834 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 -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 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 2.04577 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 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58988 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 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.360505 -0.045469 0.664726 -0.026687 0.005960 2 C 0.360505 5.082384 0.008009 -0.045469 0.343218 -0.064674 3 C -0.045469 0.008009 5.082384 0.360505 -0.048107 0.002838 4 C 0.664726 -0.045469 0.360505 4.941697 -0.028431 0.000872 5 C -0.026687 0.343218 -0.048107 -0.028431 4.892630 0.365725 6 H 0.005960 -0.064674 0.002838 0.000872 0.365725 0.627299 7 C -0.028431 -0.048107 0.343218 -0.026687 0.331143 -0.034798 8 H 0.000872 0.002838 -0.064674 0.005960 -0.034798 -0.005568 9 H 0.006232 0.000148 0.369219 -0.036686 0.005480 -0.000193 10 H -0.036686 0.369219 0.000148 0.006232 -0.037270 -0.003932 11 C -0.030771 -0.043913 0.327552 -0.029883 -0.016249 0.000491 12 H 0.000968 0.001133 -0.036319 0.005205 0.001435 -0.000441 13 H 0.002201 0.001518 -0.025572 -0.004543 0.000220 0.000020 14 C -0.029883 0.327552 -0.043913 -0.030771 -0.033795 0.000160 15 H 0.005205 -0.036319 0.001133 0.000968 -0.005205 0.006535 16 H -0.004543 -0.025572 0.001518 0.002201 0.003783 -0.000230 17 O 0.005344 -0.049861 0.000024 -0.000935 0.246287 -0.041649 18 O -0.000935 0.000024 -0.049861 0.005344 -0.036361 0.002296 19 C 0.001171 0.000408 0.000408 0.001171 -0.059602 0.006309 20 H 0.000368 -0.000444 -0.000444 0.000368 0.003252 0.000260 21 H 0.001422 0.002649 0.002649 0.001422 0.001235 -0.000527 22 H -0.047095 0.005446 -0.042708 0.367828 0.000063 0.000019 23 H 0.367828 -0.042708 0.005446 -0.047095 0.002309 -0.000173 7 8 9 10 11 12 1 C -0.028431 0.000872 0.006232 -0.036686 -0.030771 0.000968 2 C -0.048107 0.002838 0.000148 0.369219 -0.043913 0.001133 3 C 0.343218 -0.064674 0.369219 0.000148 0.327552 -0.036319 4 C -0.026687 0.005960 -0.036686 0.006232 -0.029883 0.005205 5 C 0.331143 -0.034798 0.005480 -0.037270 -0.016249 0.001435 6 H -0.034798 -0.005568 -0.000193 -0.003932 0.000491 -0.000441 7 C 4.892630 0.365725 -0.037270 0.005480 -0.033795 -0.005205 8 H 0.365725 0.627299 -0.003932 -0.000193 0.000160 0.006535 9 H -0.037270 -0.003932 0.606830 0.000001 -0.036562 -0.001858 10 H 0.005480 -0.000193 0.000001 0.606830 0.005288 -0.000157 11 C -0.033795 0.000160 -0.036562 0.005288 5.111681 0.360620 12 H -0.005205 0.006535 -0.001858 -0.000157 0.360620 0.605967 13 H 0.003783 -0.000230 -0.002562 -0.000133 0.367222 -0.036783 14 C -0.016249 0.000491 0.005288 -0.036562 0.351543 -0.032473 15 H 0.001435 -0.000441 -0.000157 -0.001858 -0.032473 -0.008683 16 H 0.000220 0.000020 -0.000133 -0.002562 -0.030269 0.004279 17 O -0.036361 0.002296 -0.000065 0.000432 0.000215 0.000001 18 O 0.246287 -0.041649 0.000432 -0.000065 0.002811 0.000069 19 C -0.059602 0.006309 -0.000365 -0.000365 -0.000047 -0.000008 20 H 0.003252 0.000260 -0.000004 -0.000004 0.000014 0.000000 21 H 0.001235 -0.000527 0.000090 0.000090 -0.000086 -0.000003 22 H 0.002309 -0.000173 -0.005661 -0.000137 0.003026 -0.000170 23 H 0.000063 0.000019 -0.000137 -0.005661 -0.000116 0.000018 13 14 15 16 17 18 1 C 0.002201 -0.029883 0.005205 -0.004543 0.005344 -0.000935 2 C 0.001518 0.327552 -0.036319 -0.025572 -0.049861 0.000024 3 C -0.025572 -0.043913 0.001133 0.001518 0.000024 -0.049861 4 C -0.004543 -0.030771 0.000968 0.002201 -0.000935 0.005344 5 C 0.000220 -0.033795 -0.005205 0.003783 0.246287 -0.036361 6 H 0.000020 0.000160 0.006535 -0.000230 -0.041649 0.002296 7 C 0.003783 -0.016249 0.001435 0.000220 -0.036361 0.246287 8 H -0.000230 0.000491 -0.000441 0.000020 0.002296 -0.041649 9 H -0.002562 0.005288 -0.000157 -0.000133 -0.000065 0.000432 10 H -0.000133 -0.036562 -0.001858 -0.002562 0.000432 -0.000065 11 C 0.367222 0.351543 -0.032473 -0.030269 0.000215 0.002811 12 H -0.036783 -0.032473 -0.008683 0.004279 0.000001 0.000069 13 H 0.583397 -0.030269 0.004279 -0.009863 0.000001 -0.000061 14 C -0.030269 5.111681 0.360620 0.367222 0.002811 0.000215 15 H 0.004279 0.360620 0.605967 -0.036783 0.000069 0.000001 16 H -0.009863 0.367222 -0.036783 0.583397 -0.000061 0.000001 17 O 0.000001 0.002811 0.000069 -0.000061 8.247638 -0.048662 18 O -0.000061 0.000215 0.000001 0.000001 -0.048662 8.247638 19 C 0.000002 -0.000047 -0.000008 0.000002 0.264797 0.264797 20 H 0.000000 0.000014 0.000000 0.000000 -0.034084 -0.034084 21 H 0.000001 -0.000086 -0.000003 0.000001 -0.049626 -0.049626 22 H 0.000506 -0.000116 0.000018 -0.000009 -0.000027 0.000132 23 H -0.000009 0.003026 -0.000170 0.000506 0.000132 -0.000027 19 20 21 22 23 1 C 0.001171 0.000368 0.001422 -0.047095 0.367828 2 C 0.000408 -0.000444 0.002649 0.005446 -0.042708 3 C 0.000408 -0.000444 0.002649 -0.042708 0.005446 4 C 0.001171 0.000368 0.001422 0.367828 -0.047095 5 C -0.059602 0.003252 0.001235 0.000063 0.002309 6 H 0.006309 0.000260 -0.000527 0.000019 -0.000173 7 C -0.059602 0.003252 0.001235 0.002309 0.000063 8 H 0.006309 0.000260 -0.000527 -0.000173 0.000019 9 H -0.000365 -0.000004 0.000090 -0.005661 -0.000137 10 H -0.000365 -0.000004 0.000090 -0.000137 -0.005661 11 C -0.000047 0.000014 -0.000086 0.003026 -0.000116 12 H -0.000008 0.000000 -0.000003 -0.000170 0.000018 13 H 0.000002 0.000000 0.000001 0.000506 -0.000009 14 C -0.000047 0.000014 -0.000086 -0.000116 0.003026 15 H -0.000008 0.000000 -0.000003 0.000018 -0.000170 16 H 0.000002 0.000000 0.000001 -0.000009 0.000506 17 O 0.264797 -0.034084 -0.049626 -0.000027 0.000132 18 O 0.264797 -0.034084 -0.049626 0.000132 -0.000027 19 C 4.639607 0.364983 0.358832 -0.000082 -0.000082 20 H 0.364983 0.627349 -0.069857 -0.000003 -0.000003 21 H 0.358832 -0.069857 0.673620 0.000313 0.000313 22 H -0.000082 -0.000003 0.000313 0.592201 -0.006758 23 H -0.000082 -0.000003 0.000313 -0.006758 0.592201 Mulliken charges: 1 1 C -0.113998 2 C -0.147984 3 C -0.147984 4 C -0.113998 5 C 0.129724 6 H 0.133402 7 C 0.129724 8 H 0.133402 9 H 0.131865 10 H 0.131865 11 C -0.276459 12 H 0.135870 13 H 0.146875 14 C -0.276459 15 H 0.135870 16 H 0.146875 17 O -0.508716 18 O -0.508716 19 C 0.211411 20 H 0.138807 21 H 0.126467 22 H 0.131078 23 H 0.131078 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 5 C 0.263126 7 C 0.263126 11 C 0.006286 14 C 0.006286 17 O -0.508716 18 O -0.508716 19 C 0.476685 Electronic spatial extent (au): = 1343.1033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8157 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0455 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7011 YYYY= -445.6101 ZZZZ= -349.6688 XXXY= 0.0000 XXXZ= 5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0530 XXZZ= -222.8156 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066397673D+02 E-N=-2.515053809987D+03 KE= 4.960199757428D+02 1|1| IMPERIAL COLLEGE-CHWS-117|FOpt|RB3LYP|6-31G(d)|C9H12O2|DK1814|01- Feb-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,0.62777446,-0.6693748283,1.48714 75502|C,0.7331099855,-1.2945563901,0.1155646234|C,0.73311079,1.2945557 716,0.1155654078|C,0.6277749034,0.6693734577,1.4871479555|C,-0.4347399 948,-0.7769045915,-0.7611037111|H,-0.3390436414,-1.1878053792,-1.77379 06583|C,-0.434739511,0.776905217,-0.7611032556|H,-0.3390428545,1.18780 6549,-1.7737899518|H,0.7141445414,2.3878038448,0.1496259288|H,0.714143 0479,-2.3878044714,0.1496245012|C,2.0391496885,0.7779898051,-0.5571220 936|H,2.1040581849,1.1685294037,-1.5806744764|H,2.9038514961,1.1697354 192,-0.0130986733|C,2.0391492451,-0.7779908374,-0.5571224902|H,2.10405 76856,-1.1685299509,-1.5806750588|H,2.903850741,-1.1697372126,-0.01309 9121|O,-1.7232206832,-1.1438237847,-0.2755898728|O,-1.7232200092,1.143 8249157,-0.2755893016|C,-2.3435618913,0.0000006215,0.2766049931|H,-3.4 027132677,0.0000010108,-0.0081338891|H,-2.2471204814,0.0000003036,1.37 21122851|H,0.558046193,1.2777643694,2.3848155391|H,0.5580453722,-1.277 7662342,2.3848147692||Version=EM64W-G09RevD.01|State=1-A|HF=-500.58570 96|RMSD=4.092e-009|RMSF=2.695e-005|Dipole=0.6590081,-0.0000002,0.03765 43|Quadrupole=-0.6950922,-1.3340629,2.029155,0.0000002,-1.461189,-0.00 00004|PG=C01 [X(C9H12O2)]||@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 12 minutes 2.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 01 12:52:56 2017. 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=1,25=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=2,8=2,9=2,10=2,18=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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoproductoptfreq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.62777446,-0.6693748283,1.4871475502 C,0,0.7331099855,-1.2945563901,0.1155646234 C,0,0.73311079,1.2945557716,0.1155654078 C,0,0.6277749034,0.6693734577,1.4871479555 C,0,-0.4347399948,-0.7769045915,-0.7611037111 H,0,-0.3390436414,-1.1878053792,-1.7737906583 C,0,-0.434739511,0.776905217,-0.7611032556 H,0,-0.3390428545,1.187806549,-1.7737899518 H,0,0.7141445414,2.3878038448,0.1496259288 H,0,0.7141430479,-2.3878044714,0.1496245012 C,0,2.0391496885,0.7779898051,-0.5571220936 H,0,2.1040581849,1.1685294037,-1.5806744764 H,0,2.9038514961,1.1697354192,-0.0130986733 C,0,2.0391492451,-0.7779908374,-0.5571224902 H,0,2.1040576856,-1.1685299509,-1.5806750588 H,0,2.903850741,-1.1697372126,-0.013099121 O,0,-1.7232206832,-1.1438237847,-0.2755898728 O,0,-1.7232200092,1.1438249157,-0.2755893016 C,0,-2.3435618913,0.0000006215,0.2766049931 H,0,-3.4027132677,0.0000010108,-0.0081338891 H,0,-2.2471204814,0.0000003036,1.3721122851 H,0,0.558046193,1.2777643694,2.3848155391 H,0,0.5580453722,-1.2777662342,2.3848147692 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(1,23) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,22) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.5538 calculate D2E/DX2 analytically ! ! R14 R(5,17) 1.425 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(7,18) 1.425 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.556 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 121.5122 calculate D2E/DX2 analytically ! ! A3 A(4,1,23) 124.0473 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 108.8346 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 112.5826 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 108.2596 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 109.7826 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 106.0766 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 111.069 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 108.8346 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 112.5826 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 108.2596 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 109.7826 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 106.0766 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 111.069 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4405 calculate D2E/DX2 analytically ! ! A17 A(1,4,22) 124.0473 calculate D2E/DX2 analytically ! ! A18 A(3,4,22) 121.5122 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 109.3556 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 109.5188 calculate D2E/DX2 analytically ! ! A21 A(2,5,17) 113.7507 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 111.9964 calculate D2E/DX2 analytically ! ! A23 A(6,5,17) 107.2743 calculate D2E/DX2 analytically ! ! A24 A(7,5,17) 104.9214 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 109.5188 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 109.3556 calculate D2E/DX2 analytically ! ! A27 A(3,7,18) 113.7507 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 111.9964 calculate D2E/DX2 analytically ! ! A29 A(5,7,18) 104.9214 calculate D2E/DX2 analytically ! ! A30 A(8,7,18) 107.2743 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 109.5384 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 109.2238 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 109.3728 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 106.8329 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.8462 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.9799 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 109.3728 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 109.5385 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 109.2238 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.8462 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 110.9799 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 106.8329 calculate D2E/DX2 analytically ! ! A43 A(5,17,19) 108.7575 calculate D2E/DX2 analytically ! ! A44 A(7,18,19) 108.7575 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 108.0347 calculate D2E/DX2 analytically ! ! A46 A(17,19,20) 108.8076 calculate D2E/DX2 analytically ! ! A47 A(17,19,21) 110.5276 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 108.8076 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 110.5276 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 110.0784 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -57.1264 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -179.0752 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 57.749 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,5) 122.8249 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,10) 0.8761 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,14) -122.2997 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,22) 179.9499 calculate D2E/DX2 analytically ! ! D9 D(23,1,4,3) -179.9499 calculate D2E/DX2 analytically ! ! D10 D(23,1,4,22) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 177.2901 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 54.2163 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,17) -62.8135 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) -59.0767 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 177.8496 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,17) 60.8197 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 61.0057 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -62.0681 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,17) -179.0979 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -54.7007 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -176.3722 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 66.9375 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 61.971 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -59.7005 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -176.3908 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) -178.7878 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 59.5406 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -57.1496 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 57.1264 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,22) -122.8249 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 179.0752 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,22) -0.8761 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -57.749 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,22) 122.2997 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -54.2163 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) -177.2901 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,18) 62.8135 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -177.8496 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) 59.0767 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,18) -60.8197 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 62.0681 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -61.0057 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,18) 179.0979 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 176.3722 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -66.9375 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 54.7007 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 59.7005 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 176.3907 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -61.971 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -59.5407 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 57.1496 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) 178.7878 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) 121.4961 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,18) -122.4586 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) -121.4961 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) 0.0 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,18) 116.0453 calculate D2E/DX2 analytically ! ! D59 D(17,5,7,3) 122.4586 calculate D2E/DX2 analytically ! ! D60 D(17,5,7,8) -116.0453 calculate D2E/DX2 analytically ! ! D61 D(17,5,7,18) 0.0 calculate D2E/DX2 analytically ! ! D62 D(2,5,17,19) 106.8076 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,19) -132.1255 calculate D2E/DX2 analytically ! ! D64 D(7,5,17,19) -12.8639 calculate D2E/DX2 analytically ! ! D65 D(3,7,18,19) -106.8076 calculate D2E/DX2 analytically ! ! D66 D(5,7,18,19) 12.8639 calculate D2E/DX2 analytically ! ! D67 D(8,7,18,19) 132.1255 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 120.8797 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -120.573 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -120.8797 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 118.5473 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 120.573 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -118.5473 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D77 D(5,17,19,18) 21.4785 calculate D2E/DX2 analytically ! ! D78 D(5,17,19,20) 139.4519 calculate D2E/DX2 analytically ! ! D79 D(5,17,19,21) -99.5652 calculate D2E/DX2 analytically ! ! D80 D(7,18,19,17) -21.4785 calculate D2E/DX2 analytically ! ! D81 D(7,18,19,20) -139.4519 calculate D2E/DX2 analytically ! ! D82 D(7,18,19,21) 99.5652 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 0.627774 -0.669375 1.487148 2 6 0 0.733110 -1.294556 0.115565 3 6 0 0.733111 1.294556 0.115565 4 6 0 0.627775 0.669373 1.487148 5 6 0 -0.434740 -0.776905 -0.761104 6 1 0 -0.339044 -1.187805 -1.773791 7 6 0 -0.434740 0.776905 -0.761103 8 1 0 -0.339043 1.187807 -1.773790 9 1 0 0.714145 2.387804 0.149626 10 1 0 0.714143 -2.387804 0.149625 11 6 0 2.039150 0.777990 -0.557122 12 1 0 2.104058 1.168529 -1.580674 13 1 0 2.903851 1.169735 -0.013099 14 6 0 2.039149 -0.777991 -0.557122 15 1 0 2.104058 -1.168530 -1.580675 16 1 0 2.903851 -1.169737 -0.013099 17 8 0 -1.723221 -1.143824 -0.275590 18 8 0 -1.723220 1.143825 -0.275589 19 6 0 -2.343562 0.000001 0.276605 20 1 0 -3.402713 0.000001 -0.008134 21 1 0 -2.247120 0.000000 1.372112 22 1 0 0.558046 1.277764 2.384816 23 1 0 0.558045 -1.277766 2.384815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397782 2.589112 0.000000 4 C 1.338748 2.397782 1.511022 0.000000 5 C 2.489002 1.549317 2.534437 2.876681 0.000000 6 H 3.440527 2.174988 3.298681 3.875251 1.097056 7 C 2.876681 2.534437 1.549317 2.489003 1.553810 8 H 3.875251 3.298681 2.174988 3.440527 2.212415 9 H 3.338078 3.682567 1.093943 2.179318 3.487799 10 H 2.179318 1.093943 3.682567 3.338078 2.178154 11 C 2.875045 2.540412 1.557269 2.486527 2.929067 12 H 3.868958 3.289911 2.184630 3.440945 3.301803 13 H 3.288403 3.286549 2.178130 2.771575 3.936383 14 C 2.486527 1.557269 2.540412 2.875045 2.482285 15 H 3.440945 2.184630 3.289912 3.868958 2.696398 16 H 2.771575 2.178130 3.286549 3.288402 3.443837 17 O 2.976495 2.491843 3.483140 3.452841 1.424969 18 O 3.452841 3.483140 2.491843 2.976495 2.363283 19 C 3.277547 3.341814 3.341814 3.277547 2.307384 20 H 4.350720 4.335460 4.335460 4.350720 3.159021 21 H 2.954034 3.483757 3.483757 2.954034 2.904981 22 H 2.145232 3.434673 2.276055 1.086650 3.886399 23 H 1.086650 2.276055 3.434673 2.145232 3.336658 6 7 8 9 10 6 H 0.000000 7 C 2.212415 0.000000 8 H 2.375612 1.097056 0.000000 9 H 4.194487 2.178154 2.499745 0.000000 10 H 2.499745 3.487799 4.194487 4.775608 0.000000 11 C 3.316691 2.482285 2.702597 2.201507 3.503910 12 H 3.399758 2.696398 2.450797 2.532278 4.192053 13 H 4.378859 3.443837 3.690085 2.510973 4.180597 14 C 2.702597 2.929067 3.316691 3.503910 2.201507 15 H 2.450798 3.301804 3.399758 4.192053 2.532278 16 H 3.690085 3.936383 4.378859 4.180597 2.510973 17 O 2.040217 2.363283 3.097911 4.312070 2.769303 18 O 3.097911 1.424969 2.040217 2.769303 4.312070 19 C 3.103723 2.307384 3.103723 3.881662 3.881662 20 H 3.730214 3.159021 3.730214 4.761828 4.761828 21 H 3.866309 2.904981 3.866309 3.995644 3.995644 22 H 4.917094 3.336658 4.255216 2.500525 4.296142 23 H 4.255216 3.886399 4.917094 4.296142 2.500525 11 12 13 14 15 11 C 0.000000 12 H 1.097449 0.000000 13 H 1.094137 1.759820 0.000000 14 C 1.555981 2.200185 2.199388 0.000000 15 H 2.200185 2.337059 2.926508 1.097449 0.000000 16 H 2.199388 2.926508 2.339473 1.094137 1.759820 17 O 4.234154 4.658142 5.179889 3.790583 4.043750 18 O 3.790583 4.043750 4.634583 4.234154 4.658142 19 C 4.528634 4.959463 5.384009 4.528634 4.959463 20 H 5.524539 5.844902 6.414130 5.524539 5.844902 21 H 4.764381 5.386758 5.460733 4.764381 5.386759 22 H 3.331432 4.257605 3.356258 3.882627 4.909137 23 H 3.882627 4.909137 4.152476 3.331432 4.257605 16 17 18 19 20 16 H 0.000000 17 O 4.634583 0.000000 18 O 5.179889 2.287649 0.000000 19 C 5.384009 1.413533 1.413533 0.000000 20 H 6.414130 2.049528 2.049528 1.096758 0.000000 21 H 5.460733 2.073096 2.073096 1.099744 1.800132 22 H 4.152476 4.259815 3.507117 3.807435 4.800677 23 H 3.356257 3.507117 4.259815 3.807435 4.800677 21 22 23 21 H 0.000000 22 H 3.244566 0.000000 23 H 3.244566 2.555531 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 -0.632221 0.669374 1.479901 2 6 0 -0.731373 1.294556 0.107858 3 6 0 -0.731373 -1.294556 0.107858 4 6 0 -0.632221 -0.669374 1.479901 5 6 0 0.440416 0.776905 -0.763538 6 1 0 0.349285 1.187806 -1.776646 7 6 0 0.440416 -0.776905 -0.763538 8 1 0 0.349285 -1.187806 -1.776646 9 1 0 -0.712560 -2.387804 0.142003 10 1 0 -0.712560 2.387804 0.142003 11 6 0 -2.034367 -0.777990 -0.570710 12 1 0 -2.094661 -1.168530 -1.594544 13 1 0 -2.901512 -1.169736 -0.030589 14 6 0 -2.034367 0.777990 -0.570710 15 1 0 -2.094661 1.168530 -1.594544 16 1 0 -2.901512 1.169736 -0.030589 17 8 0 1.726696 1.143824 -0.272221 18 8 0 1.726696 -1.143824 -0.272221 19 6 0 2.344542 0.000000 0.282764 20 1 0 3.404966 0.000000 0.002802 21 1 0 2.243164 0.000000 1.377825 22 1 0 -0.566539 -1.277765 2.377874 23 1 0 -0.566539 1.277765 2.377874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406852 1.1622981 1.0592415 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 674.9066397673 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoproductoptfreq.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) = -500.585709602 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= 3.34D-13 8.38D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.74D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-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 -0.49918 -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 0.70834 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 -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 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 2.04577 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 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58988 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 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941698 0.360505 -0.045469 0.664726 -0.026687 0.005960 2 C 0.360505 5.082384 0.008009 -0.045469 0.343218 -0.064674 3 C -0.045469 0.008009 5.082384 0.360505 -0.048107 0.002838 4 C 0.664726 -0.045469 0.360505 4.941698 -0.028431 0.000872 5 C -0.026687 0.343218 -0.048107 -0.028431 4.892630 0.365725 6 H 0.005960 -0.064674 0.002838 0.000872 0.365725 0.627300 7 C -0.028431 -0.048107 0.343218 -0.026687 0.331143 -0.034798 8 H 0.000872 0.002838 -0.064674 0.005960 -0.034798 -0.005568 9 H 0.006232 0.000148 0.369219 -0.036686 0.005480 -0.000193 10 H -0.036686 0.369219 0.000148 0.006232 -0.037270 -0.003932 11 C -0.030771 -0.043913 0.327552 -0.029883 -0.016249 0.000491 12 H 0.000968 0.001133 -0.036319 0.005205 0.001435 -0.000441 13 H 0.002201 0.001518 -0.025572 -0.004543 0.000220 0.000020 14 C -0.029883 0.327552 -0.043913 -0.030771 -0.033795 0.000160 15 H 0.005205 -0.036319 0.001133 0.000968 -0.005205 0.006535 16 H -0.004543 -0.025572 0.001518 0.002201 0.003783 -0.000230 17 O 0.005344 -0.049861 0.000024 -0.000935 0.246287 -0.041649 18 O -0.000935 0.000024 -0.049861 0.005344 -0.036361 0.002296 19 C 0.001171 0.000408 0.000408 0.001171 -0.059602 0.006309 20 H 0.000368 -0.000444 -0.000444 0.000368 0.003252 0.000260 21 H 0.001422 0.002649 0.002649 0.001422 0.001235 -0.000527 22 H -0.047095 0.005446 -0.042708 0.367828 0.000063 0.000019 23 H 0.367828 -0.042708 0.005446 -0.047095 0.002309 -0.000173 7 8 9 10 11 12 1 C -0.028431 0.000872 0.006232 -0.036686 -0.030771 0.000968 2 C -0.048107 0.002838 0.000148 0.369219 -0.043913 0.001133 3 C 0.343218 -0.064674 0.369219 0.000148 0.327552 -0.036319 4 C -0.026687 0.005960 -0.036686 0.006232 -0.029883 0.005205 5 C 0.331143 -0.034798 0.005480 -0.037270 -0.016249 0.001435 6 H -0.034798 -0.005568 -0.000193 -0.003932 0.000491 -0.000441 7 C 4.892630 0.365725 -0.037270 0.005480 -0.033795 -0.005205 8 H 0.365725 0.627299 -0.003932 -0.000193 0.000160 0.006535 9 H -0.037270 -0.003932 0.606830 0.000001 -0.036562 -0.001858 10 H 0.005480 -0.000193 0.000001 0.606830 0.005288 -0.000157 11 C -0.033795 0.000160 -0.036562 0.005288 5.111681 0.360620 12 H -0.005205 0.006535 -0.001858 -0.000157 0.360620 0.605967 13 H 0.003783 -0.000230 -0.002562 -0.000133 0.367222 -0.036783 14 C -0.016249 0.000491 0.005288 -0.036562 0.351543 -0.032473 15 H 0.001435 -0.000441 -0.000157 -0.001858 -0.032473 -0.008683 16 H 0.000220 0.000020 -0.000133 -0.002562 -0.030269 0.004279 17 O -0.036361 0.002296 -0.000065 0.000432 0.000215 0.000001 18 O 0.246287 -0.041649 0.000432 -0.000065 0.002811 0.000069 19 C -0.059602 0.006309 -0.000365 -0.000365 -0.000047 -0.000008 20 H 0.003252 0.000260 -0.000004 -0.000004 0.000014 0.000000 21 H 0.001235 -0.000527 0.000090 0.000090 -0.000086 -0.000003 22 H 0.002309 -0.000173 -0.005661 -0.000137 0.003026 -0.000170 23 H 0.000063 0.000019 -0.000137 -0.005661 -0.000116 0.000018 13 14 15 16 17 18 1 C 0.002201 -0.029883 0.005205 -0.004543 0.005344 -0.000935 2 C 0.001518 0.327552 -0.036319 -0.025572 -0.049861 0.000024 3 C -0.025572 -0.043913 0.001133 0.001518 0.000024 -0.049861 4 C -0.004543 -0.030771 0.000968 0.002201 -0.000935 0.005344 5 C 0.000220 -0.033795 -0.005205 0.003783 0.246287 -0.036361 6 H 0.000020 0.000160 0.006535 -0.000230 -0.041649 0.002296 7 C 0.003783 -0.016249 0.001435 0.000220 -0.036361 0.246287 8 H -0.000230 0.000491 -0.000441 0.000020 0.002296 -0.041649 9 H -0.002562 0.005288 -0.000157 -0.000133 -0.000065 0.000432 10 H -0.000133 -0.036562 -0.001858 -0.002562 0.000432 -0.000065 11 C 0.367222 0.351543 -0.032473 -0.030269 0.000215 0.002811 12 H -0.036783 -0.032473 -0.008683 0.004279 0.000001 0.000069 13 H 0.583397 -0.030269 0.004279 -0.009863 0.000001 -0.000061 14 C -0.030269 5.111681 0.360620 0.367222 0.002811 0.000215 15 H 0.004279 0.360620 0.605967 -0.036783 0.000069 0.000001 16 H -0.009863 0.367222 -0.036783 0.583397 -0.000061 0.000001 17 O 0.000001 0.002811 0.000069 -0.000061 8.247638 -0.048662 18 O -0.000061 0.000215 0.000001 0.000001 -0.048662 8.247638 19 C 0.000002 -0.000047 -0.000008 0.000002 0.264797 0.264797 20 H 0.000000 0.000014 0.000000 0.000000 -0.034084 -0.034084 21 H 0.000001 -0.000086 -0.000003 0.000001 -0.049626 -0.049626 22 H 0.000506 -0.000116 0.000018 -0.000009 -0.000027 0.000132 23 H -0.000009 0.003026 -0.000170 0.000506 0.000132 -0.000027 19 20 21 22 23 1 C 0.001171 0.000368 0.001422 -0.047095 0.367828 2 C 0.000408 -0.000444 0.002649 0.005446 -0.042708 3 C 0.000408 -0.000444 0.002649 -0.042708 0.005446 4 C 0.001171 0.000368 0.001422 0.367828 -0.047095 5 C -0.059602 0.003252 0.001235 0.000063 0.002309 6 H 0.006309 0.000260 -0.000527 0.000019 -0.000173 7 C -0.059602 0.003252 0.001235 0.002309 0.000063 8 H 0.006309 0.000260 -0.000527 -0.000173 0.000019 9 H -0.000365 -0.000004 0.000090 -0.005661 -0.000137 10 H -0.000365 -0.000004 0.000090 -0.000137 -0.005661 11 C -0.000047 0.000014 -0.000086 0.003026 -0.000116 12 H -0.000008 0.000000 -0.000003 -0.000170 0.000018 13 H 0.000002 0.000000 0.000001 0.000506 -0.000009 14 C -0.000047 0.000014 -0.000086 -0.000116 0.003026 15 H -0.000008 0.000000 -0.000003 0.000018 -0.000170 16 H 0.000002 0.000000 0.000001 -0.000009 0.000506 17 O 0.264797 -0.034084 -0.049626 -0.000027 0.000132 18 O 0.264797 -0.034084 -0.049626 0.000132 -0.000027 19 C 4.639606 0.364983 0.358832 -0.000082 -0.000082 20 H 0.364983 0.627349 -0.069857 -0.000003 -0.000003 21 H 0.358832 -0.069857 0.673620 0.000313 0.000313 22 H -0.000082 -0.000003 0.000313 0.592201 -0.006758 23 H -0.000082 -0.000003 0.000313 -0.006758 0.592201 Mulliken charges: 1 1 C -0.113998 2 C -0.147983 3 C -0.147983 4 C -0.113998 5 C 0.129723 6 H 0.133402 7 C 0.129723 8 H 0.133402 9 H 0.131865 10 H 0.131865 11 C -0.276459 12 H 0.135870 13 H 0.146875 14 C -0.276459 15 H 0.135870 16 H 0.146875 17 O -0.508716 18 O -0.508716 19 C 0.211412 20 H 0.138807 21 H 0.126467 22 H 0.131078 23 H 0.131078 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 5 C 0.263125 7 C 0.263125 11 C 0.006286 14 C 0.006286 17 O -0.508716 18 O -0.508716 19 C 0.476685 APT charges: 1 1 C -0.035101 2 C 0.049084 3 C 0.049084 4 C -0.035101 5 C 0.434934 6 H -0.070861 7 C 0.434934 8 H -0.070861 9 H -0.043183 10 H -0.043183 11 C 0.091033 12 H -0.042335 13 H -0.040329 14 C 0.091033 15 H -0.042335 16 H -0.040329 17 O -0.688287 18 O -0.688287 19 C 0.839480 20 H -0.079989 21 H -0.093061 22 H 0.011830 23 H 0.011830 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023270 2 C 0.005901 3 C 0.005901 4 C -0.023270 5 C 0.364073 7 C 0.364073 11 C 0.008369 14 C 0.008369 17 O -0.688287 18 O -0.688287 19 C 0.666430 Electronic spatial extent (au): = 1343.1033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0455 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7012 YYYY= -445.6102 ZZZZ= -349.6688 XXXY= 0.0000 XXXZ= 5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0530 XXZZ= -222.8156 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066397673D+02 E-N=-2.515053807577D+03 KE= 4.960199748820D+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 --- -5.8775 -0.0007 0.0004 0.0006 8.7528 9.7038 Low frequencies --- 82.0099 179.8843 221.6569 Diagonal vibrational polarizability: 11.8381196 3.6654191 7.4603169 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 -- 82.0097 179.8796 221.6565 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1511 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 6 0.03 0.04 0.05 0.00 0.00 0.05 0.01 0.04 0.02 6 1 0.18 0.10 0.05 0.00 -0.02 0.04 -0.03 0.06 0.03 7 6 -0.03 0.04 -0.05 0.00 0.00 0.05 -0.01 0.04 -0.02 8 1 -0.18 0.10 -0.05 0.00 0.02 0.04 0.03 0.06 -0.03 9 1 0.12 0.04 0.13 -0.03 0.00 0.02 0.01 -0.01 -0.08 10 1 -0.12 0.04 -0.13 -0.03 0.00 0.02 -0.01 -0.01 0.08 11 6 0.00 -0.07 0.11 0.01 0.00 -0.05 -0.08 0.00 0.13 12 1 -0.10 -0.22 0.17 0.06 0.00 -0.05 -0.38 -0.17 0.22 13 1 0.05 0.00 0.25 -0.02 0.00 -0.09 0.01 0.19 0.42 14 6 0.00 -0.07 -0.11 0.01 0.00 -0.05 0.08 0.00 -0.13 15 1 0.10 -0.22 -0.17 0.06 0.00 -0.05 0.38 -0.17 -0.22 16 1 -0.05 0.00 -0.25 -0.02 0.00 -0.09 -0.01 0.19 -0.42 17 8 -0.04 -0.03 0.28 -0.02 0.02 0.07 0.03 0.02 -0.05 18 8 0.04 -0.03 -0.28 -0.02 -0.02 0.07 -0.03 0.02 0.05 19 6 0.00 -0.15 0.00 0.19 0.00 -0.21 0.00 0.03 0.00 20 1 0.00 -0.06 0.00 0.09 0.00 -0.62 0.00 -0.01 0.00 21 1 0.00 -0.40 0.00 0.64 0.00 -0.16 0.00 0.07 0.00 22 1 0.10 0.17 0.07 -0.10 0.00 0.02 0.04 -0.09 -0.04 23 1 -0.10 0.17 -0.07 -0.10 0.00 0.02 -0.04 -0.09 0.04 4 5 6 A A A Frequencies -- 223.0804 340.8107 349.4036 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9144 0.1466 1.0230 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 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 6 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 7 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 8 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 9 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 10 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 11 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 12 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 13 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 14 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 15 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 0.34 0.00 -0.15 16 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 17 8 -0.10 0.02 0.20 0.21 -0.04 -0.10 -0.07 0.00 -0.01 18 8 -0.10 -0.02 0.20 -0.21 -0.04 0.10 -0.07 0.00 -0.01 19 6 0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 -0.02 20 1 -0.04 0.00 -0.19 0.00 -0.32 0.00 -0.08 0.00 -0.02 21 1 0.25 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 -0.02 22 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.05 23 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.37 0.00 0.05 7 8 9 A A A Frequencies -- 408.3575 482.8111 568.3995 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 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 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 6 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 7 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 8 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 9 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 10 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 11 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 12 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 13 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 14 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 15 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 16 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 17 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 18 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 19 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 20 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 22 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 23 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 10 11 12 A A A Frequencies -- 641.3390 652.8397 733.9158 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0192 0.0465 38.7838 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 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 -0.04 -0.01 0.05 6 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 -0.02 -0.05 0.03 7 6 -0.08 -0.05 0.19 0.06 0.09 0.06 -0.04 0.01 0.05 8 1 -0.07 0.17 0.10 0.00 0.05 0.08 -0.02 0.05 0.03 9 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 0.01 -0.03 0.01 10 1 -0.06 0.30 0.04 -0.13 0.06 0.16 0.01 0.03 0.01 11 6 0.12 -0.04 0.07 0.17 0.08 0.08 -0.07 -0.01 -0.03 12 1 -0.04 0.03 0.05 0.12 -0.02 0.12 0.03 0.01 -0.05 13 1 0.09 0.09 0.11 0.28 -0.01 0.19 -0.09 -0.06 -0.11 14 6 0.12 0.04 0.07 -0.17 0.08 -0.08 -0.07 0.01 -0.03 15 1 -0.04 -0.03 0.05 -0.12 -0.02 -0.12 0.03 -0.01 -0.05 16 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 -0.09 0.06 -0.11 17 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 -0.06 -0.01 18 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 0.06 -0.01 19 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.03 0.00 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 21 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 0.06 0.00 0.03 22 1 0.23 0.22 -0.10 -0.38 -0.09 0.10 -0.66 0.03 0.05 23 1 0.23 -0.22 -0.10 0.38 -0.09 -0.10 -0.66 -0.03 0.05 13 14 15 A A A Frequencies -- 744.3295 791.6753 812.5853 Red. masses -- 7.1253 2.1583 4.8431 Frc consts -- 2.3259 0.7970 1.8841 IR Inten -- 3.8513 4.4203 6.3665 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 6 0.08 0.14 0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 6 1 0.00 0.01 -0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 7 6 0.08 -0.14 0.03 -0.02 0.08 0.15 0.03 0.20 0.09 8 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 0.06 0.23 0.09 9 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 10 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 11 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 12 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 13 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 14 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 15 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 0.06 0.03 0.09 16 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 0.29 0.05 0.18 17 8 0.05 0.40 0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 18 8 0.05 -0.40 0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 19 6 -0.15 0.00 -0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 20 1 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 21 1 -0.40 0.00 -0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 22 1 -0.36 0.03 0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 23 1 -0.36 -0.03 0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 16 17 18 A A A Frequencies -- 834.7058 859.3940 865.8199 Red. masses -- 2.1906 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 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 6 0.00 -0.06 0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 6 1 -0.05 -0.13 0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 7 6 0.00 0.06 0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 8 1 -0.05 0.13 0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 9 1 -0.08 0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 10 1 -0.08 -0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 11 6 0.02 0.09 0.11 0.03 -0.05 0.01 0.10 0.13 0.00 12 1 0.37 0.35 -0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 13 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 0.11 0.34 0.17 14 6 0.02 -0.09 0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 15 1 0.37 -0.35 -0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 16 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 17 8 0.00 0.03 -0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 18 8 0.00 -0.03 -0.01 0.02 0.01 -0.02 0.02 0.02 0.00 19 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.02 20 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 21 1 -0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 0.02 22 1 -0.04 -0.02 -0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 23 1 -0.04 0.02 -0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 19 20 21 A A A Frequencies -- 916.2202 959.8031 971.3716 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2342 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 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 6 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 7 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 8 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 9 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 10 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 11 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 12 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 13 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 14 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 15 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 16 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 17 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 18 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 19 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 20 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 21 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 23 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 22 23 24 A A A Frequencies -- 997.5415 999.6203 1003.2431 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1217 9.9724 3.6440 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 6 -0.11 0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 6 1 -0.39 0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 7 6 0.11 0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 8 1 0.39 0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 9 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 10 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 11 6 0.00 0.01 0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 12 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 13 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 14 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 15 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 16 1 0.14 0.01 0.14 0.01 0.11 -0.01 0.22 0.14 0.17 17 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 18 8 0.05 0.11 0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 19 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 20 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 21 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 22 1 0.08 -0.05 -0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 23 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 25 26 27 A A A Frequencies -- 1035.0224 1050.6197 1055.8803 Red. masses -- 3.8593 2.7356 2.4472 Frc consts -- 2.4359 1.7791 1.6075 IR Inten -- 0.7103 7.1438 8.9838 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 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 6 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 7 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 8 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 9 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 10 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 11 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 12 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 13 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 14 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 15 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 16 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 17 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 18 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 19 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 20 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 21 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 22 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 23 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 28 29 30 A A A Frequencies -- 1108.7006 1114.8401 1140.4469 Red. masses -- 6.9741 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0118 0.1834 165.7605 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 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 6 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 7 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 8 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 9 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 10 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 11 6 0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 12 1 0.00 0.05 -0.01 0.26 0.10 0.05 0.03 -0.02 0.02 13 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 14 6 -0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 15 1 0.00 0.05 0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 16 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 17 8 -0.18 0.08 -0.11 0.00 0.00 0.02 0.11 -0.05 0.11 18 8 0.18 0.08 0.11 0.00 0.00 -0.02 0.11 0.05 0.11 19 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 20 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 21 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 22 1 0.02 -0.07 -0.02 0.01 0.18 0.11 -0.02 0.03 0.02 23 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 31 32 33 A A A Frequencies -- 1152.8566 1175.9774 1195.8852 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4662 IR Inten -- 1.5716 14.4068 112.9468 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 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 6 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 7 6 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 8 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 9 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 10 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 11 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 12 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 13 1 0.06 -0.09 0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 14 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 15 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 16 1 0.06 0.09 0.03 0.16 0.23 0.08 0.13 0.19 0.06 17 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 18 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 0.09 0.01 0.03 19 6 0.00 0.00 0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 20 1 -0.02 0.00 -0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 21 1 0.05 0.00 0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 22 1 0.02 0.49 0.31 0.02 0.10 0.05 0.03 0.10 0.05 23 1 0.02 -0.49 0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 34 35 36 A A A Frequencies -- 1212.2288 1223.0204 1262.4158 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6959 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 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 6 1 0.02 0.02 0.01 0.01 -0.09 -0.03 0.10 0.17 0.03 7 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 8 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 -0.10 0.17 -0.03 9 1 0.21 0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 10 1 0.21 -0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 11 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 12 1 -0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 13 1 0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 14 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 15 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 0.30 0.08 16 1 0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 17 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 -0.01 18 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.01 19 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 20 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 0.02 0.00 21 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 22 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 23 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 -0.03 0.01 37 38 39 A A A Frequencies -- 1271.8309 1284.1741 1326.5199 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 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 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 6 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 7 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 8 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 9 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 10 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 11 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 12 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 13 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 14 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 15 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 16 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 17 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 18 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 19 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 21 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 22 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 23 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 40 41 42 A A A Frequencies -- 1344.2447 1357.9287 1359.2498 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 6 -0.01 -0.03 -0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 6 1 0.10 0.16 0.06 0.52 0.11 0.03 0.24 0.09 0.05 7 6 0.01 -0.03 0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 8 1 -0.10 0.16 -0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 9 1 -0.09 0.00 -0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 10 1 0.09 0.00 0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 11 6 0.06 -0.07 0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 12 1 -0.20 0.27 -0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 13 1 -0.20 0.31 -0.11 0.19 -0.20 0.12 0.20 -0.33 0.11 14 6 -0.06 -0.07 -0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 15 1 0.20 0.27 0.09 0.15 0.16 0.07 0.01 0.00 0.00 16 1 0.20 0.31 0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 17 8 -0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 18 8 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 21 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 -0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 23 1 0.01 -0.26 0.17 0.00 0.00 0.01 0.00 -0.09 0.10 43 44 45 A A A Frequencies -- 1369.1236 1377.1682 1416.8258 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -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 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 6 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 7 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 8 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 9 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 10 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 11 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 12 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 13 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 14 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 15 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 16 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 17 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 18 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 21 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 22 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 23 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 46 47 48 A A A Frequencies -- 1429.9334 1457.1111 1517.7668 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9669 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 6 0.04 -0.04 -0.01 0.05 0.02 0.01 0.01 0.00 0.00 6 1 -0.35 0.18 0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 7 6 -0.04 -0.04 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 8 1 0.35 0.18 -0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 9 1 0.00 0.04 -0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 10 1 0.00 0.04 0.23 0.04 0.00 -0.01 0.01 0.01 0.01 11 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 12 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 13 1 -0.01 0.07 0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 14 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 15 1 0.08 0.19 0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 16 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 17 8 0.01 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 18 8 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 20 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 21 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 22 1 0.01 0.39 0.18 0.00 0.02 0.01 0.00 0.03 0.01 23 1 -0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 49 50 51 A A A Frequencies -- 1536.8568 1580.6846 1693.7286 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6230 IR Inten -- 3.5014 4.5871 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 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 6 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.01 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 8 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.05 0.02 -0.01 9 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.07 0.28 10 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 0.28 11 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 12 1 0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 13 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 14 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 16 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 0.01 0.00 0.05 21 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 0.04 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 52 53 54 A A A Frequencies -- 3017.0879 3042.4327 3046.0060 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8710 5.8888 IR Inten -- 105.7813 1.1475 32.8069 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 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 6 1 0.00 0.01 -0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 7 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 8 1 0.00 -0.01 -0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 11 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 12 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 13 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 14 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 15 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 16 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.12 0.00 -0.92 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9077 3061.7911 3075.8401 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0228 102.5416 88.4811 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 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 6 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 -0.01 0.05 -0.12 7 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 8 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 -0.01 -0.05 -0.12 9 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 10 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 11 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 12 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 -0.01 -0.02 13 1 0.18 0.07 -0.12 0.15 0.06 -0.10 -0.02 -0.01 0.01 14 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 15 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 0.01 -0.02 16 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 -0.02 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.08 0.00 0.05 20 1 -0.06 0.00 0.02 0.16 0.00 -0.04 0.89 0.00 -0.25 21 1 0.00 0.00 0.05 0.01 0.00 -0.10 0.02 0.00 -0.31 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4892 3098.4034 3099.9986 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4533 68.3946 10.5913 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 9 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 10 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 11 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 12 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 13 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 14 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 15 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 16 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 23 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 61 62 63 A A A Frequencies -- 3113.2476 3185.5516 3207.6978 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5183 7.6403 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 10 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 11 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 -0.01 0.01 0.04 -0.39 0.58 -0.04 0.40 -0.58 23 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 -0.04 -0.40 -0.58 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 884.380001552.735211703.80525 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 525096.7 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.81 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.95 1236.47 1245.72 1318.23 1380.94 1397.59 1435.24 1438.23 1443.44 1489.16 1511.61 1519.17 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.12 1759.65 1816.33 1829.88 1847.64 1908.56 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.38 4382.52 4396.76 4405.23 4425.44 4450.84 4457.91 4460.20 4479.26 4583.29 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 0.150356D-76 -76.822878 -176.891214 Total V=0 0.147900D+16 15.169968 34.930143 Vib (Bot) 0.372493D-90 -90.428882 -208.220196 Vib (Bot) 1 0.251042D+01 0.399746 0.920450 Vib (Bot) 2 0.111663D+01 0.047910 0.110316 Vib (Bot) 3 0.891767D+00 -0.049748 -0.114550 Vib (Bot) 4 0.885541D+00 -0.052791 -0.121556 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607788 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638194 Vib (Bot) 7 0.433785D+00 -0.362725 -0.835206 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062573 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366408D+02 1.563965 3.601161 Vib (V=0) 1 0.305973D+01 0.485683 1.118326 Vib (V=0) 2 0.172346D+01 0.236402 0.544336 Vib (V=0) 3 0.152237D+01 0.182521 0.420271 Vib (V=0) 4 0.151695D+01 0.180971 0.416700 Vib (V=0) 5 0.123928D+01 0.093170 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204860 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102372 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 -0.000001371 0.000042698 0.000021322 2 6 -0.000001990 -0.000024067 -0.000058730 3 6 -0.000001991 0.000024067 -0.000058735 4 6 -0.000001378 -0.000042700 0.000021323 5 6 0.000055592 0.000083653 -0.000014304 6 1 0.000008461 0.000006795 0.000004932 7 6 0.000055592 -0.000083652 -0.000014305 8 1 0.000008461 -0.000006796 0.000004931 9 1 -0.000002375 -0.000015212 0.000005432 10 1 -0.000002374 0.000015212 0.000005432 11 6 0.000011586 0.000031080 0.000011276 12 1 -0.000003014 -0.000002579 0.000004341 13 1 -0.000009646 -0.000003174 -0.000003726 14 6 0.000011586 -0.000031079 0.000011280 15 1 -0.000003017 0.000002578 0.000004340 16 1 -0.000009645 0.000003174 -0.000003729 17 8 -0.000045433 0.000011548 0.000043917 18 8 -0.000045428 -0.000011541 0.000043919 19 6 0.000004993 -0.000000006 -0.000061531 20 1 -0.000015858 0.000000000 0.000024617 21 1 -0.000010403 0.000000001 -0.000002753 22 1 -0.000001172 0.000010616 0.000005376 23 1 -0.000001173 -0.000010617 0.000005376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083653 RMS 0.000026948 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067624 RMS 0.000011623 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 0.32977 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= 65.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015552 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 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R5 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R9 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.07314 -0.00001 0.00000 -0.00001 -0.00001 2.07312 R13 2.93628 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R14 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R15 2.07314 -0.00001 0.00000 -0.00001 -0.00001 2.07312 R16 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R17 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R18 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R19 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 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 -0.00003 -0.00003 1.99734 A2 2.12079 0.00000 0.00000 -0.00006 -0.00006 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A7 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A10 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A13 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A14 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A16 1.99736 0.00000 0.00000 -0.00003 -0.00003 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00006 -0.00006 2.12072 A19 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A20 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A21 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A22 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A23 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A24 1.83122 0.00000 0.00000 0.00006 0.00006 1.83128 A25 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A26 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A27 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A28 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A29 1.83122 0.00000 0.00000 0.00006 0.00006 1.83128 A30 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A31 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A32 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A33 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.86459 0.00000 0.00000 0.00004 0.00004 1.86462 A35 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A36 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A37 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A39 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A40 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A41 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A42 1.86459 0.00000 0.00000 0.00004 0.00004 1.86462 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 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D2 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D3 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D4 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D5 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D6 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D9 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D12 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D13 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D14 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D15 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D16 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D17 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D18 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D19 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D20 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D21 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D22 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D23 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D24 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D25 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D26 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D27 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D28 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D29 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D30 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D31 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D32 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D33 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D34 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D35 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D36 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D37 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D38 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D39 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D40 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D41 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D42 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D43 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D44 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D45 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D46 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D47 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D48 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D49 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D50 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D51 0.99745 0.00000 0.00000 -0.00001 -0.00001 0.99744 D52 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D55 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D56 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D59 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D60 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.86414 0.00001 0.00000 0.00048 0.00048 1.86462 D63 -2.30602 0.00001 0.00000 0.00040 0.00040 -2.30562 D64 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D65 -1.86414 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D66 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D67 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D70 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D74 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D75 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37487 -0.00001 0.00000 -0.00070 -0.00070 0.37417 D78 2.43389 0.00001 0.00000 -0.00039 -0.00039 2.43351 D79 -1.73774 0.00000 0.00000 -0.00065 -0.00065 -1.73839 D80 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 D81 -2.43389 -0.00001 0.00000 0.00039 0.00039 -2.43351 D82 1.73774 0.00000 0.00000 0.00065 0.00065 1.73839 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001325 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-6.173673D-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(1,23) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,22) 1.0867 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5538 -DE/DX = -0.0001 ! ! R14 R(5,17) 1.425 -DE/DX = 0.0001 ! ! R15 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R16 R(7,18) 1.425 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.0974 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0941 -DE/DX = 0.0 ! ! R19 R(11,14) 1.556 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0974 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0941 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4135 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4135 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0968 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,23) 121.5122 -DE/DX = 0.0 ! ! A3 A(4,1,23) 124.0473 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.8346 -DE/DX = 0.0 ! ! A5 A(1,2,10) 112.5826 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.2596 -DE/DX = 0.0 ! ! A7 A(5,2,10) 109.7826 -DE/DX = 0.0 ! ! A8 A(5,2,14) 106.0766 -DE/DX = 0.0 ! ! A9 A(10,2,14) 111.069 -DE/DX = 0.0 ! ! A10 A(4,3,7) 108.8346 -DE/DX = 0.0 ! ! A11 A(4,3,9) 112.5826 -DE/DX = 0.0 ! ! A12 A(4,3,11) 108.2596 -DE/DX = 0.0 ! ! A13 A(7,3,9) 109.7826 -DE/DX = 0.0 ! ! A14 A(7,3,11) 106.0766 -DE/DX = 0.0 ! ! A15 A(9,3,11) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4405 -DE/DX = 0.0 ! ! A17 A(1,4,22) 124.0473 -DE/DX = 0.0 ! ! A18 A(3,4,22) 121.5122 -DE/DX = 0.0 ! ! A19 A(2,5,6) 109.3556 -DE/DX = 0.0 ! ! A20 A(2,5,7) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,5,17) 113.7507 -DE/DX = 0.0 ! ! A22 A(6,5,7) 111.9964 -DE/DX = 0.0 ! ! A23 A(6,5,17) 107.2743 -DE/DX = 0.0 ! ! A24 A(7,5,17) 104.9214 -DE/DX = 0.0 ! ! A25 A(3,7,5) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,7,8) 109.3556 -DE/DX = 0.0 ! ! A27 A(3,7,18) 113.7507 -DE/DX = 0.0 ! ! A28 A(5,7,8) 111.9964 -DE/DX = 0.0 ! ! A29 A(5,7,18) 104.9214 -DE/DX = 0.0 ! ! A30 A(8,7,18) 107.2743 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.5384 -DE/DX = 0.0 ! ! A32 A(3,11,13) 109.2238 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.3728 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.8329 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.8462 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.9799 -DE/DX = 0.0 ! ! A37 A(2,14,11) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,14,15) 109.5385 -DE/DX = 0.0 ! ! A39 A(2,14,16) 109.2238 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.8462 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.9799 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.8329 -DE/DX = 0.0 ! ! A43 A(5,17,19) 108.7575 -DE/DX = 0.0 ! ! A44 A(7,18,19) 108.7575 -DE/DX = 0.0 ! ! A45 A(17,19,18) 108.0347 -DE/DX = 0.0 ! ! A46 A(17,19,20) 108.8076 -DE/DX = 0.0 ! ! A47 A(17,19,21) 110.5276 -DE/DX = 0.0 ! ! A48 A(18,19,20) 108.8076 -DE/DX = 0.0 ! ! A49 A(18,19,21) 110.5276 -DE/DX = 0.0 ! ! A50 A(20,19,21) 110.0784 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -57.1264 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -179.0752 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 57.749 -DE/DX = 0.0 ! ! D4 D(23,1,2,5) 122.8249 -DE/DX = 0.0 ! ! D5 D(23,1,2,10) 0.8761 -DE/DX = 0.0 ! ! D6 D(23,1,2,14) -122.2997 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,22) 179.9499 -DE/DX = 0.0 ! ! D9 D(23,1,4,3) -179.9499 -DE/DX = 0.0 ! ! D10 D(23,1,4,22) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 177.2901 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 54.2163 -DE/DX = 0.0 ! ! D13 D(1,2,5,17) -62.8135 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -59.0767 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 177.8496 -DE/DX = 0.0 ! ! D16 D(10,2,5,17) 60.8197 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 61.0057 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -62.0681 -DE/DX = 0.0 ! ! D19 D(14,2,5,17) -179.0979 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -54.7007 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -176.3722 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 66.9375 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 61.971 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -59.7005 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -176.3908 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) -178.7878 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 59.5406 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -57.1496 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 57.1264 -DE/DX = 0.0 ! ! D30 D(7,3,4,22) -122.8249 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 179.0752 -DE/DX = 0.0 ! ! D32 D(9,3,4,22) -0.8761 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.749 -DE/DX = 0.0 ! ! D34 D(11,3,4,22) 122.2997 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -54.2163 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) -177.2901 -DE/DX = 0.0 ! ! D37 D(4,3,7,18) 62.8135 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -177.8496 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 59.0767 -DE/DX = 0.0 ! ! D40 D(9,3,7,18) -60.8197 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 62.0681 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -61.0057 -DE/DX = 0.0 ! ! D43 D(11,3,7,18) 179.0979 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.3722 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.9375 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7007 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 59.7005 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 176.3907 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -61.971 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.5407 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 57.1496 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.7878 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 121.4961 -DE/DX = 0.0 ! ! D55 D(2,5,7,18) -122.4586 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) -121.4961 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) 0.0 -DE/DX = 0.0 ! ! D58 D(6,5,7,18) 116.0453 -DE/DX = 0.0 ! ! D59 D(17,5,7,3) 122.4586 -DE/DX = 0.0 ! ! D60 D(17,5,7,8) -116.0453 -DE/DX = 0.0 ! ! D61 D(17,5,7,18) 0.0 -DE/DX = 0.0 ! ! D62 D(2,5,17,19) 106.8076 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -132.1255 -DE/DX = 0.0 ! ! D64 D(7,5,17,19) -12.8639 -DE/DX = 0.0 ! ! D65 D(3,7,18,19) -106.8076 -DE/DX = 0.0 ! ! D66 D(5,7,18,19) 12.8639 -DE/DX = 0.0 ! ! D67 D(8,7,18,19) 132.1255 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) 0.0 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 120.8797 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.573 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -120.8797 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 118.5473 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.573 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -118.5473 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.0 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) 21.4785 -DE/DX = 0.0 ! ! D78 D(5,17,19,20) 139.4519 -DE/DX = 0.0 ! ! D79 D(5,17,19,21) -99.5652 -DE/DX = 0.0 ! ! D80 D(7,18,19,17) -21.4785 -DE/DX = 0.0 ! ! D81 D(7,18,19,20) -139.4519 -DE/DX = 0.0 ! ! D82 D(7,18,19,21) 99.5652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-117|Freq|RB3LYP|6-31G(d)|C9H12O2|DK1814|01- Feb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.62777446,-0.6693748283,1.4871 475502|C,0.7331099855,-1.2945563901,0.1155646234|C,0.73311079,1.294555 7716,0.1155654078|C,0.6277749034,0.6693734577,1.4871479555|C,-0.434739 9948,-0.7769045915,-0.7611037111|H,-0.3390436414,-1.1878053792,-1.7737 906583|C,-0.434739511,0.776905217,-0.7611032556|H,-0.3390428545,1.1878 06549,-1.7737899518|H,0.7141445414,2.3878038448,0.1496259288|H,0.71414 30479,-2.3878044714,0.1496245012|C,2.0391496885,0.7779898051,-0.557122 0936|H,2.1040581849,1.1685294037,-1.5806744764|H,2.9038514961,1.169735 4192,-0.0130986733|C,2.0391492451,-0.7779908374,-0.5571224902|H,2.1040 576856,-1.1685299509,-1.5806750588|H,2.903850741,-1.1697372126,-0.0130 99121|O,-1.7232206832,-1.1438237847,-0.2755898728|O,-1.7232200092,1.14 38249157,-0.2755893016|C,-2.3435618913,0.0000006215,0.2766049931|H,-3. 4027132677,0.0000010108,-0.0081338891|H,-2.2471204814,0.0000003036,1.3 721122851|H,0.558046193,1.2777643694,2.3848155391|H,0.5580453722,-1.27 77662342,2.3848147692||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5857 096|RMSD=2.088e-009|RMSF=2.695e-005|ZeroPoint=0.1999988|Thermal=0.2081 319|Dipole=0.6590074,-0.0000002,0.0376542|DipoleDeriv=-0.2302732,0.003 4316,-0.0310263,-0.0202608,0.0032635,-0.002612,-0.0088319,-0.004514,0. 1217073,0.0038825,0.017162,0.0104603,0.0058906,0.2031708,0.043643,-0.0 420177,0.0068253,-0.0598022,0.0038824,-0.0171618,0.0104603,-0.0058905, 0.2031709,-0.0436428,-0.0420177,-0.0068251,-0.0598023,-0.2302732,-0.00 34314,-0.0310263,0.020261,0.0032635,0.002612,-0.0088318,0.004514,0.121 7073,0.7975481,-0.0253041,-0.0759403,0.0978429,0.135604,-0.0390103,-0. 0751152,0.0243602,0.3716486,-0.0432411,0.0043874,0.0202891,0.0106366,- 0.0020149,-0.051413,0.0236769,-0.097604,-0.1673258,0.7975482,0.0253038 ,-0.0759402,-0.0978433,0.1356041,0.0390102,-0.0751152,-0.0243602,0.371 6486,-0.0432411,-0.0043874,0.0202891,-0.0106366,-0.0020149,0.0514131,0 .023677,0.0976041,-0.1673257,0.0149389,0.0152509,0.004953,-0.0002532,- 0.1652853,-0.0018597,-0.0045753,-0.0124569,0.0207975,0.0149389,-0.0152 51,0.004953,0.0002531,-0.1652853,0.0018596,-0.0045753,0.0124568,0.0207 975,0.0929899,0.0474639,0.0026788,-0.0041941,0.0373632,0.0160167,-0.01 44459,0.0031165,0.142745,0.0345015,-0.0081732,0.0144788,-0.0051892,-0. 011618,0.0436727,0.052474,0.1021742,-0.1498884,-0.1169483,-0.0612954,- 0.045662,-0.0407498,-0.0140171,-0.0154586,-0.0803544,-0.0524637,0.0099 79,0.0929899,-0.047464,0.0026788,0.004194,0.0373633,-0.0160168,-0.0144 459,-0.0031166,0.142745,0.0345015,0.0081732,0.0144788,0.0051892,-0.011 618,-0.0436727,0.052474,-0.1021742,-0.1498885,-0.1169482,0.0612955,-0. 045662,0.0407499,-0.0140172,0.0154586,-0.0803544,0.0524638,0.009979,-1 .0226569,0.1112309,0.1910543,0.0600614,-0.5959064,-0.085907,0.2970373, -0.0863011,-0.4462981,-1.022657,-0.1112307,0.1910543,-0.0600613,-0.595 9064,0.0859068,0.2970373,0.0863008,-0.446298,0.958236,0.,-0.1623436,0. ,0.8366945,0.,-0.3279471,0.0000001,0.7235085,-0.2634082,0.,-0.0214388, 0.0000001,0.021557,0.,-0.0612152,0.,0.001884,-0.0126274,0.,-0.0342852, 0.,-0.0371908,0.,0.0768749,0.,-0.2293649,0.1281584,0.0058739,0.0177479 ,0.0027963,-0.0010903,-0.0666963,0.0082958,-0.0603898,-0.0915767,0.128 1584,-0.005874,0.017748,-0.0027963,-0.0010904,0.0666963,0.0082958,0.06 03898,-0.0915766|Polar=91.7018879,0.,87.2628058,-4.4940725,0.0000019,8 5.0299761|PG=C01 [X(C9H12O2)]|NImag=0||0.15249279,0.00781321,0.8298540 8,-0.03414778,-0.09424138,0.59678796,-0.06579040,0.00469892,0.00763420 ,0.39022210,0.00369222,-0.11487036,-0.04308357,-0.00118863,0.65712012, 0.00811363,-0.03413852,-0.17740929,-0.00327609,0.01618920,0.45023882,0 .00364369,-0.00197052,0.00043497,-0.00991370,-0.00024460,0.00050296,0. 39022208,-0.00261060,-0.02087777,0.03363824,0.00024460,-0.00408720,0.0 0076062,0.00118880,0.65712014,0.00016183,0.02454360,0.00301366,0.00050 296,-0.00076062,-0.00901743,-0.00327611,-0.01618908,0.45023881,-0.0559 1931,0.00132222,0.00389382,0.00364370,0.00261058,0.00016181,-0.0657904 0,-0.00369226,0.00811364,0.15249277,-0.00132253,-0.53418340,0.00189675 ,0.00197050,-0.02087773,-0.02454361,-0.00469896,-0.11487041,0.03413856 ,-0.00781275,0.82985397,0.00389382,-0.00189701,-0.11353013,0.00043495, -0.03363825,0.00301363,0.00763423,0.04308361,-0.17740925,-0.03414773,0 .09424154,0.59678808,0.00176825,-0.00977398,-0.00992369,-0.09578461,0. 02541518,-0.03227314,0.00195366,-0.02299393,0.00157797,0.00105929,0.00 489267,0.00114044,0.45839440,-0.01034141,0.00922056,0.00064233,0.01684 232,-0.09508152,0.01150717,-0.01139611,-0.01361892,-0.01116399,-0.0006 3594,-0.00598489,0.00058242,-0.02728738,0.47052556,-0.02286691,0.00269 666,-0.03246156,-0.03716592,0.01797649,-0.10613898,-0.00240812,-0.0201 3222,0.00052485,0.00137807,0.00036287,-0.00091882,-0.02917064,0.088819 21,0.57819254,-0.00322550,0.00229663,-0.00189661,0.00017080,-0.0081278 1,-0.02274300,-0.00061894,0.00036354,-0.00093058,0.00019629,-0.0003494 3,-0.00035630,-0.04447294,0.00375599,0.00657577,0.06626762,0.00217581, -0.00025564,0.00057025,0.00235137,0.00573841,0.01261857,0.00082507,-0. 00379607,0.00038605,0.00003396,0.00008955,0.00116250,0.00811585,-0.090 82183,-0.09336621,-0.00733431,0.09301850,-0.00299203,0.00192583,-0.000 87401,-0.00085713,-0.00868596,-0.01959743,-0.00003484,0.00039431,0.000 09568,-0.00007220,0.00033832,-0.00034867,0.00969392,-0.09260401,-0.266 56964,-0.01941952,0.09581294,0.28857815,0.00105929,-0.00489268,0.00114 044,0.00195369,0.02299392,0.00157799,-0.09578462,-0.02541516,-0.032273 15,0.00176826,0.00977399,-0.00992368,-0.06152711,0.00941060,-0.0059176 1,0.00130576,-0.00008677,-0.00058607,0.45839443,0.00063593,-0.00598489 ,-0.00058242,0.01139610,-0.01361896,0.01116398,-0.01684230,-0.09508148 ,-0.01150714,0.01034143,0.00922055,-0.00064230,-0.00941065,-0.14057123 ,0.00279705,0.00086292,-0.00851615,0.00276198,0.02728740,0.47052563,0. 00137807,-0.00036288,-0.00091882,-0.00240810,0.02013221,0.00052486,-0. 03716593,-0.01797646,-0.10613899,-0.02286690,-0.00269662,-0.03246156,- 0.00591762,-0.00279709,-0.08376581,0.00064801,-0.02699936,0.00317635,- 0.02917070,-0.08881926,0.57819243,0.00019629,0.00034943,-0.00035631,-0 .00061894,-0.00036354,-0.00093058,0.00017081,0.00812782,-0.02274300,-0 .00322550,-0.00229663,-0.00189661,0.00130576,-0.00086292,0.00064802,0. 00054781,0.00020566,-0.00013365,-0.04447295,-0.00375603,0.00657584,0.0 6626763,-0.00003396,0.00008955,-0.00116249,-0.00082507,-0.00379607,-0. 00038605,-0.00235137,0.00573841,-0.01261854,-0.00217581,-0.00025563,-0 .00057024,0.00008676,-0.00851617,0.02699935,-0.00020566,0.00071022,-0. 00039148,-0.00811589,-0.09082193,0.09336631,0.00733434,0.09301861,-0.0 0007220,-0.00033832,-0.00034867,-0.00003484,-0.00039431,0.00009568,-0. 00085713,0.00868598,-0.01959743,-0.00299203,-0.00192583,-0.00087401,-0 .00058608,-0.00276199,0.00317637,-0.00013365,0.00039148,0.00139408,0.0 0969398,0.09260411,-0.26656953,-0.01941959,-0.09581305,0.28857804,0.00 105542,-0.00015907,0.00070079,-0.00070646,-0.00017458,0.00010801,-0.04 744817,0.00468238,0.00021549,-0.00105424,-0.00279327,-0.00039475,-0.00 338275,0.00060878,-0.00361421,-0.00001881,-0.00097872,-0.00005300,-0.0 0045167,-0.02803871,-0.00134641,0.00073997,0.00090645,0.00054633,0.051 49545,-0.00018071,-0.00005588,0.00281782,-0.00002458,0.00097180,0.0000 1387,0.00333477,-0.31516221,-0.00649700,0.00021369,-0.01010701,-0.0020 0574,-0.00030719,0.00102301,-0.00150423,-0.00006938,-0.00045493,0.0000 0886,0.00073258,-0.01070903,-0.00045412,-0.00025778,0.00063804,-0.0004 6864,-0.00440047,0.33884165,0.00058848,0.00159665,-0.00668946,-0.00002 621,0.00010210,-0.00065270,-0.00046019,-0.00905735,-0.05111419,-0.0006 1755,0.03299767,0.00269558,-0.00300045,0.00059095,-0.00188207,0.000132 97,-0.00069419,-0.00000283,0.00068277,-0.02100150,-0.00102993,0.000685 24,0.00022848,0.00060366,0.00016984,0.00861941,0.05655432,-0.00105424, 0.00279327,-0.00039475,-0.04744818,-0.00468255,0.00021549,-0.00070646, 0.00017458,0.00010801,0.00105542,0.00015907,0.00070079,-0.00045166,0.0 2803871,-0.00134640,0.00073997,-0.00090645,0.00054633,-0.00338275,-0.0 0060878,-0.00361421,-0.00001881,0.00097872,-0.00005300,0.00011296,0.00 002710,0.00001027,0.05149546,-0.00021370,-0.01010699,0.00200574,-0.003 33494,-0.31516221,0.00649685,0.00002458,0.00097180,-0.00001387,0.00018 071,-0.00005587,-0.00281782,-0.00073259,-0.01070906,0.00045411,0.00025 777,0.00063805,0.00046864,0.00030719,0.00102301,0.00150424,0.00006937, -0.00045493,-0.00000886,-0.00002710,-0.00000491,0.00001292,0.00440065, 0.33884166,-0.00061757,-0.03299768,0.00269556,-0.00046019,0.00905720,- 0.05111418,-0.00002621,-0.00010210,-0.00065270,0.00058848,-0.00159664, -0.00668947,0.00068279,0.02100149,-0.00102992,0.00068524,-0.00022848,0 .00060366,-0.00300045,-0.00059095,-0.00188207,0.00013297,0.00069419,-0 .00000283,0.00001027,-0.00001292,0.00019021,0.00016984,-0.00861925,0.0 5655430,0.00264951,0.00451310,0.00044108,0.00243443,-0.02746049,-0.004 19766,-0.12608326,0.01922885,0.02076265,-0.00423683,-0.00655261,0.0125 3007,0.00008373,-0.00102141,0.00063973,0.00022541,0.00016415,0.0002550 3,-0.03487167,0.00758800,0.00945098,0.00161122,0.00070041,0.00133467,0 .00008486,-0.00014417,-0.00032279,-0.00469902,-0.00108942,0.00266426,0 .50945425,-0.00100233,-0.00567022,-0.00092590,-0.01236698,-0.01694986, 0.00997644,0.01433775,-0.08654050,-0.00395835,-0.01013209,0.00817912,- 0.00258010,-0.00034089,-0.00032508,-0.00016283,-0.00022558,-0.00009264 ,-0.00042848,-0.00372961,0.00475783,0.00496116,0.00029736,0.00006325,0 .00014902,0.02921349,-0.00764450,-0.01398682,-0.00034889,0.00086821,0. 00017976,0.06665379,0.44887020,-0.00001362,-0.00008742,-0.00208620,0.0 0080188,0.01297178,-0.00044675,0.02675028,-0.01046909,-0.08331627,0.02 726087,-0.00153469,-0.02348800,-0.00141024,0.00026002,0.00155717,0.000 45543,-0.00036594,0.00009422,-0.00756435,0.00632199,0.01006202,-0.0016 0352,0.00021651,0.00015790,0.00071646,-0.00032613,-0.00083299,0.002901 68,0.00065718,-0.00043254,0.05857409,-0.03236974,0.57345757,0.00021902 ,-0.00067199,0.00038204,-0.00100555,-0.00001187,0.00062823,-0.00271619 ,-0.01008965,0.02738495,-0.00408579,0.00256833,0.00129408,0.00016619,- 0.00053044,-0.00023124,-0.00022004,-0.00005253,-0.00014333,0.00044368, -0.00095480,0.00227518,-0.00047158,0.00024659,-0.00091206,0.00102401,0 .00016879,-0.00059055,-0.00011367,-0.00007186,-0.00006248,-0.05067949, -0.00645179,0.00913566,0.05292137,0.00052589,-0.00012110,-0.00121680,0 .00082011,-0.00353068,0.00010886,0.00051903,0.00418755,-0.01150056,0.0 0227839,0.00007663,-0.00010795,0.00049328,-0.00010555,0.00055509,-0.00 006130,-0.00004149,-0.00007799,-0.00049758,0.00014762,0.00049501,-0.00 016204,0.00015042,-0.00010990,-0.00068632,0.00031807,0.00006408,-0.001 13390,-0.00028342,0.00048096,-0.00640710,-0.07904824,0.08404500,0.0046 4087,0.08834812,0.00024364,-0.00071548,-0.00048387,0.00031164,-0.00050 153,0.00033659,0.00115285,0.00451732,-0.01327658,0.00293845,-0.0009234 8,-0.00034704,-0.00044086,0.00050357,-0.00030724,0.00004491,0.00006426 ,0.00022749,-0.00166806,0.00010863,-0.00031655,0.00071611,0.00005804,0 .00085795,-0.00005148,-0.00047746,0.00017775,-0.00000799,0.00000488,-0 .00003023,0.01011276,0.08524826,-0.27364684,-0.01372504,-0.08988805,0. 29736740,0.00054976,-0.00111593,-0.00040290,-0.00013210,-0.00011001,0. 00101537,-0.02387935,-0.00893853,-0.01296216,0.00120187,0.00136433,-0. 00156805,0.00013274,0.00089233,0.00001703,0.00006584,-0.00010964,0.000 03597,-0.00174606,0.00279858,0.00438825,0.00029659,0.00012375,-0.00003 247,0.00108205,0.00035846,-0.00027256,-0.00005321,-0.00002685,0.000089 43,-0.21216677,-0.07630455,-0.10708522,0.00260787,0.00136272,0.0007198 1,0.23073647,0.00015263,-0.00005847,-0.00035665,0.00088089,-0.00382314 ,-0.00132650,0.01062331,0.00417708,0.00678938,-0.00042366,0.00019150,0 .00074434,0.00091058,-0.00017596,0.00021068,0.00006061,0.00006324,0.00 006897,0.00126637,-0.00094105,-0.00175289,-0.00019324,-0.00007008,-0.0 0023167,-0.00044965,0.00047950,0.00055353,-0.00104032,-0.00025858,0.00 054925,-0.07509494,-0.07907278,-0.04665238,0.00964276,0.00425874,0.005 41365,0.07731800,0.08990895,-0.00031495,-0.00010984,-0.00005607,0.0002 0735,0.00076076,0.00018141,0.01420171,0.00591235,0.00710067,0.00069100 ,0.00008064,0.00145607,0.00016893,-0.00009083,-0.00033715,-0.00004336, 0.00011925,0.00007064,0.00107952,-0.00081532,-0.00230321,0.00026019,-0 .00008841,0.00050514,-0.00095411,0.00026516,0.00043172,0.00009106,0.00 007368,-0.00007343,-0.10865276,-0.04706700,-0.11959142,-0.02570442,-0. 01080378,-0.01582982,0.11503320,0.05095526,0.12544082,-0.00423683,0.00 655261,0.01253008,-0.12608329,-0.01922883,0.02076264,0.00243445,0.0274 6048,-0.00419765,0.00264951,-0.00451310,0.00044108,-0.03487166,-0.0075 8798,0.00945098,0.00161122,-0.00070041,0.00133467,0.00008373,0.0010214 1,0.00063973,0.00022541,-0.00016415,0.00025503,-0.00469902,0.00108942, 0.00266426,0.00008484,0.00014416,-0.00032278,-0.07934174,0.00483433,-0 .00124096,-0.00056714,-0.00059886,-0.00072250,0.00271638,-0.02369000,0 .00200333,0.50945415,0.01013208,0.00817910,0.00258011,-0.01433775,-0.0 8654049,0.00395834,0.01236696,-0.01694988,-0.00997645,0.00100233,-0.00 567022,0.00092589,0.00372964,0.00475784,-0.00496117,-0.00029736,0.0000 6326,-0.00014902,0.00034089,-0.00032508,0.00016283,0.00022558,-0.00009 264,0.00042848,0.00034889,0.00086821,-0.00017976,-0.02921350,-0.007644 49,0.01398681,-0.00483438,-0.16123874,0.00072021,0.00088827,-0.0121325 8,-0.00316329,0.00262877,-0.01331162,0.00156304,-0.06665386,0.44887024 ,0.02726088,0.00153469,-0.02348800,0.02675028,0.01046907,-0.08331626,0 .00080188,-0.01297179,-0.00044677,-0.00001362,0.00008741,-0.00208620,- 0.00756436,-0.00632199,0.01006201,-0.00160351,-0.00021650,0.00015790,- 0.00141024,-0.00026002,0.00155717,0.00045543,0.00036594,0.00009422,0.0 0290168,-0.00065718,-0.00043254,0.00071645,0.00032613,-0.00083298,-0.0 0124096,-0.00072025,-0.07991227,0.00001687,0.02792699,0.00250378,0.000 60935,-0.01529651,-0.00006409,0.05857406,0.03236963,0.57345764,-0.0040 8579,-0.00256833,0.00129408,-0.00271619,0.01008964,0.02738496,-0.00100 555,0.00001187,0.00062823,0.00021902,0.00067199,0.00038204,0.00044368, 0.00095480,0.00227518,-0.00047158,-0.00024659,-0.00091206,0.00016619,0 .00053044,-0.00023124,-0.00022004,0.00005253,-0.00014333,-0.00011367,0 .00007186,-0.00006248,0.00102401,-0.00016879,-0.00059055,-0.00056713,- 0.00088827,0.00001685,0.00106932,-0.00017071,0.00005581,0.00005361,-0. 00077477,0.00018721,-0.05067948,0.00645178,0.00913565,0.05292136,-0.00 227839,0.00007663,0.00010795,-0.00051903,0.00418754,0.01150056,-0.0008 2011,-0.00353068,-0.00010886,-0.00052589,-0.00012110,0.00121680,0.0004 9758,0.00014762,-0.00049501,0.00016204,0.00015042,0.00010990,-0.000493 28,-0.00010555,-0.00055509,0.00006130,-0.00004149,0.00007799,0.0011339 0,-0.00028342,-0.00048096,0.00068632,0.00031807,-0.00006407,0.00059886 ,-0.01213257,-0.02792700,0.00017071,0.00123916,-0.00004569,0.00041985, -0.00375893,-0.00051626,0.00640709,-0.07904816,-0.08404490,-0.00464086 ,0.08834803,0.00293845,0.00092347,-0.00034704,0.00115284,-0.00451731,- 0.01327657,0.00031164,0.00050153,0.00033659,0.00024364,0.00071548,-0.0 0048387,-0.00166806,-0.00010862,-0.00031655,0.00071611,-0.00005804,0.0 0085795,-0.00044086,-0.00050356,-0.00030724,0.00004491,-0.00006426,0.0 0022749,-0.00000799,-0.00000488,-0.00003023,-0.00005148,0.00047746,0.0 0017775,-0.00072250,0.00316328,0.00250377,0.00005581,0.00004568,0.0019 7389,0.00049520,0.00012084,0.00054314,0.01011275,-0.08524817,-0.273646 92,-0.01372503,0.08988796,0.29736749,0.00120187,-0.00136433,-0.0015680 5,-0.02387935,0.00893856,-0.01296217,-0.00013210,0.00011001,0.00101537 ,0.00054977,0.00111593,-0.00040290,-0.00174606,-0.00279859,0.00438825, 0.00029659,-0.00012375,-0.00003247,0.00013273,-0.00089233,0.00001703,0 .00006584,0.00010964,0.00003597,-0.00005321,0.00002685,0.00008943,0.00 108205,-0.00035846,-0.00027256,0.00271639,-0.00262878,0.00060936,0.000 05361,-0.00041986,0.00049520,0.00150202,-0.00018974,0.00032402,-0.2121 6664,0.07630467,-0.10708517,0.00260787,-0.00136272,0.00071981,0.230736 34,0.00042366,0.00019150,-0.00074434,-0.01062330,0.00417709,-0.0067893 7,-0.00088089,-0.00382313,0.00132650,-0.00015263,-0.00005847,0.0003566 5,-0.00126637,-0.00094105,0.00175289,0.00019324,-0.00007008,0.00023167 ,-0.00091058,-0.00017596,-0.00021068,-0.00006061,0.00006324,-0.0000689 7,0.00104032,-0.00025858,-0.00054925,0.00044965,0.00047950,-0.00055353 ,0.02368999,-0.01331163,0.01529650,0.00077477,-0.00375894,-0.00012085, 0.00018974,0.00160943,0.00003772,0.07509506,-0.07907291,0.04665247,-0. 00964275,0.00425875,-0.00541364,-0.07731812,0.08990909,0.00069100,-0.0 0008065,0.00145607,0.01420170,-0.00591236,0.00710067,0.00020735,-0.000 76076,0.00018141,-0.00031495,0.00010984,-0.00005607,0.00107952,0.00081 532,-0.00230321,0.00026019,0.00008840,0.00050514,0.00016893,0.00009083 ,-0.00033715,-0.00004336,-0.00011925,0.00007064,0.00009106,-0.00007368 ,-0.00007343,-0.00095410,-0.00026516,0.00043172,0.00200334,-0.00156304 ,-0.00006409,0.00018721,0.00051626,0.00054314,0.00032402,-0.00003772,0 .00160916,-0.10865271,0.04706710,-0.11959141,-0.02570442,0.01080381,-0 .01582982,0.11503314,-0.05095536,0.12544080,0.00053359,0.00278911,0.00 435413,-0.03834117,-0.01236338,0.01047147,0.00134844,-0.00237152,0.000 19830,0.00116165,-0.00117524,-0.00029627,-0.16028168,-0.05029778,0.045 88951,-0.02134996,-0.00528228,0.01514286,-0.02497706,-0.02165363,0.010 69042,0.00080976,-0.00307549,-0.00119629,-0.00092529,-0.00058905,-0.00 072975,0.00244879,0.00019354,0.00082683,0.00100659,0.00164715,0.000550 66,0.00000797,-0.00025603,0.00013700,0.00023521,-0.00049215,-0.0002459 1,-0.00489828,0.00470482,-0.00720351,0.00102836,-0.00007218,-0.0000549 5,-0.00271631,-0.00143065,0.00160934,0.35669093,0.00027156,-0.00025716 ,-0.00140389,0.00676507,0.00690391,-0.00669208,0.00060584,-0.00320336, 0.00110871,-0.00019177,0.00016904,0.00138962,-0.02018657,-0.09431696,- 0.00423781,0.01248620,0.00855730,-0.00285893,-0.01385153,-0.02542792,0 .00720554,-0.00056162,-0.00204483,-0.00036708,-0.00088713,0.00023814,- 0.00086346,-0.00149070,0.00157604,-0.00125326,0.00044712,-0.00037620,- 0.00090137,0.00019901,0.00014080,-0.00014657,-0.00044105,0.00035628,0. 00010468,0.00274635,-0.00079611,0.00283992,-0.00042151,0.00012625,0.00 049883,0.00110882,0.00078692,-0.00006632,-0.00774534,0.33834419,0.0002 0661,-0.00152560,0.00151314,-0.00636551,-0.00353413,0.01057804,-0.0007 3388,0.00162734,-0.00072268,-0.00005265,0.00116647,-0.00002972,0.04718 796,0.01024481,-0.07719171,0.03392100,0.01015594,-0.00666798,0.0130784 2,0.00875976,-0.00197866,-0.00124560,0.00146035,0.00095579,0.00066655, 0.00017948,0.00050013,0.00031829,-0.00044134,0.00023279,-0.00004609,-0 .00019088,-0.00036498,-0.00010274,-0.00000759,0.00012013,0.00002143,0. 00012524,0.00009103,-0.00184228,0.00067530,-0.00065552,-0.00073266,0.0 0014983,0.00044387,-0.00028030,0.00001697,0.00057301,-0.13810453,0.061 35945,0.15699977,0.00116165,0.00117524,-0.00029627,0.00134844,0.002371 52,0.00019830,-0.03834116,0.01236340,0.01047148,0.00053359,-0.00278911 ,0.00435413,-0.02497704,0.02165363,0.01069042,0.00080976,0.00307549,-0 .00119628,-0.16028165,0.05029780,0.04588954,-0.02134997,0.00528229,0.0 1514287,0.00244879,-0.00019354,0.00082683,-0.00092529,0.00058905,-0.00 072975,-0.00489828,-0.00470482,-0.00720351,0.00102836,0.00007218,-0.00 005495,-0.00271631,0.00143066,0.00160934,0.00100659,-0.00164715,0.0005 5066,0.00000797,0.00025603,0.00013700,0.00023521,0.00049215,-0.0002459 1,0.01143510,-0.01272579,-0.00519422,0.35669096,0.00019177,0.00016904, -0.00138962,-0.00060584,-0.00320337,-0.00110871,-0.00676504,0.00690390 ,0.00669208,-0.00027157,-0.00025716,0.00140388,0.01385153,-0.02542793, -0.00720556,0.00056162,-0.00204483,0.00036708,0.02018659,-0.09431700,0 .00423777,-0.01248620,0.00855731,0.00285893,0.00149070,0.00157604,0.00 125326,0.00088714,0.00023813,0.00086346,-0.00274635,-0.00079610,-0.002 83991,0.00042151,0.00012625,-0.00049883,-0.00110881,0.00078692,0.00006 632,-0.00044712,-0.00037620,0.00090137,-0.00019901,0.00014080,0.000146 56,0.00044105,0.00035628,-0.00010468,0.01272575,-0.06978868,-0.0009012 6,0.00774540,0.33834426,-0.00005265,-0.00116647,-0.00002972,-0.0007338 8,-0.00162734,-0.00072268,-0.00636551,0.00353413,0.01057805,0.00020661 ,0.00152560,0.00151314,0.01307843,-0.00875977,-0.00197867,-0.00124560, -0.00146035,0.00095579,0.04718796,-0.01024485,-0.07719171,0.03392099,- 0.01015595,-0.00666799,0.00031830,0.00044134,0.00023279,0.00066655,-0. 00017948,0.00050013,-0.00184228,-0.00067530,-0.00065552,-0.00073266,-0 .00014983,0.00044387,-0.00028030,-0.00001697,0.00057301,-0.00004609,0. 00019088,-0.00036498,-0.00010274,0.00000759,0.00012013,0.00002143,-0.0 0012524,0.00009103,-0.00519421,0.00090122,0.01355227,-0.13810456,-0.06 135930,0.15699971,-0.00216069,-0.00071810,-0.00078902,-0.00235386,-0.0 0086896,0.00186045,-0.00235385,0.00086896,0.00186045,-0.00216069,0.000 71810,-0.00078902,-0.03874900,0.02576374,0.02212652,-0.00117055,-0.000 89532,-0.00122665,-0.03874904,-0.02576372,0.02212652,-0.00117055,0.000 89532,-0.00122665,0.00044144,0.00014361,0.00038454,0.00044144,-0.00014 361,0.00038454,-0.00099369,-0.00007165,-0.00021477,0.00002024,-0.00003 245,-0.00014231,0.00003673,0.00014795,-0.00001333,-0.00099369,0.000071 65,-0.00021477,0.00002024,0.00003245,-0.00014231,0.00003673,-0.0001479 5,-0.00001333,-0.11188817,0.01662275,0.03204217,-0.11188821,-0.0166227 9,0.03204219,0.66245977,-0.00054298,0.00093321,0.00257332,-0.00390157, -0.00315844,0.00069199,0.00390157,-0.00315844,-0.00069199,0.00054298,0 .00093321,-0.00257332,0.03854313,0.00908848,-0.01069402,-0.00575922,-0 .00382838,0.00416262,-0.03854311,0.00908850,0.01069402,0.00575921,-0.0 0382838,-0.00416262,-0.00090911,-0.00069491,-0.00031590,0.00090911,-0. 00069491,0.00031590,0.00149568,0.00163752,0.00251133,-0.00042063,-0.00 022662,0.00028019,0.00114653,-0.00068838,-0.00043501,-0.00149567,0.001 63752,-0.00251133,0.00042063,-0.00022662,-0.00028019,-0.00114653,-0.00 068837,0.00043501,0.04107275,-0.14663188,-0.05218996,-0.04107281,-0.14 663191,0.05218993,-0.00000007,0.38281401,0.00041109,0.00186312,0.00093 921,-0.00324197,-0.00040984,0.00195243,-0.00324197,0.00040984,0.001952 43,0.00041109,-0.00186312,0.00093921,0.01607413,-0.00748436,-0.0156535 7,0.00463847,0.00168973,-0.00181167,0.01607411,0.00748436,-0.01565356, 0.00463847,-0.00168973,-0.00181168,0.00004086,0.00003512,-0.00030818,0 .00004086,-0.00003512,-0.00030818,-0.00082089,0.00004294,-0.00148635,0 .00028798,-0.00016853,-0.00006988,-0.00071826,0.00011424,0.00025930,-0 .00082089,-0.00004294,-0.00148635,0.00028798,0.00016853,-0.00006988,-0 .00071826,-0.00011424,0.00025930,0.03755786,-0.04016305,-0.09421707,0. 03755787,0.04016301,-0.09421703,0.01006065,-0.00000007,0.59903453,0.00 000635,-0.00016661,0.00001400,-0.00061953,-0.00027836,0.00076688,-0.00 061953,0.00027836,0.00076688,0.00000635,0.00016661,0.00001400,0.000597 78,0.00168735,-0.00262416,-0.00018975,0.00014793,0.00013740,0.00059778 ,-0.00168735,-0.00262416,-0.00018975,-0.00014793,0.00013740,0.00002180 ,-0.00004574,-0.00001373,0.00002180,0.00004574,-0.00001373,-0.00022828 ,-0.00003310,-0.00027305,0.00002601,-0.00002037,0.00003349,-0.00014665 ,0.00004870,0.00002146,-0.00022828,0.00003310,-0.00027305,0.00002601,0 .00002037,0.00003349,-0.00014665,-0.00004870,0.00002146,-0.01374862,0. 00902471,0.00506724,-0.01374865,-0.00902471,0.00506723,-0.28139716,0.0 0000009,-0.07411392,0.31250153,-0.00017797,0.00005197,-0.00027487,0.00 128241,0.00074008,-0.00102436,-0.00128240,0.00074008,0.00102436,0.0001 7798,0.00005196,0.00027487,0.00021426,-0.00488472,0.00361633,0.0003258 4,0.00001621,-0.00007032,-0.00021426,-0.00488472,-0.00361633,-0.000325 84,0.00001622,0.00007032,0.00010741,0.00006296,0.00007868,-0.00010741, 0.00006296,-0.00007868,-0.00043785,-0.00033055,-0.00050833,0.00006446, 0.00001356,-0.00003196,-0.00025512,0.00013311,0.00007339,0.00043785,-0 .00033055,0.00050833,-0.00006446,0.00001356,0.00003196,0.00025512,0.00 013311,-0.00007339,0.03353021,-0.00394400,-0.00355517,-0.03353022,-0.0 0394398,0.00355516,0.00000009,-0.04965037,0.00000003,-0.00000009,0.059 27618,-0.00071235,-0.00073303,-0.00021951,0.00070212,0.00005825,-0.000 55111,0.00070212,-0.00005825,-0.00055111,-0.00071235,0.00073303,-0.000 21951,0.00175589,-0.00145070,-0.00007417,0.00025852,-0.00001262,-0.000 06283,0.00175589,0.00145070,-0.00007417,0.00025852,0.00001262,-0.00006 283,-0.00001781,-0.00002437,0.00004613,-0.00001781,0.00002437,0.000046 13,0.00029121,-0.00003651,0.00027869,-0.00007542,0.00002899,0.00006159 ,0.00013130,-0.00005091,-0.00004742,0.00029121,0.00003651,0.00027869,- 0.00007542,-0.00002899,0.00006159,0.00013130,0.00005091,-0.00004742,0. 01940170,-0.00268240,0.00629480,0.01940168,0.00268238,0.00629480,-0.08 407226,0.00000003,-0.08633584,0.07125942,-0.00000003,0.08237049,-0.000 40748,0.00054825,-0.00016206,0.00029112,0.00020185,0.00034001,0.000291 12,-0.00020185,0.00034000,-0.00040748,-0.00054825,-0.00016206,0.001500 67,0.00053547,0.00067391,-0.00080234,-0.00014461,0.00038088,0.00150068 ,-0.00053547,0.00067391,-0.00080234,0.00014461,0.00038088,-0.00001373, 0.00003045,-0.00006932,-0.00001373,-0.00003045,-0.00006932,-0.00010547 ,0.00003031,0.00002132,0.00004406,-0.00000161,-0.00009488,-0.00003839, 0.00000473,-0.00001946,-0.00010547,-0.00003031,0.00002132,0.00004406,0 .00000161,-0.00009488,-0.00003839,-0.00000473,-0.00001946,0.00290157,0 .00821974,0.02168871,0.00290156,-0.00821976,0.02168872,-0.06784074,0.0 0000002,-0.04335150,-0.00252689,0.00000001,-0.03092323,0.06392479,0.00 024396,-0.00008471,-0.00045969,0.00031272,0.00016257,0.00040542,-0.000 31272,0.00016257,-0.00040542,-0.00024396,-0.00008471,0.00045969,-0.006 38018,-0.00233700,-0.00219629,0.00173781,0.00059609,-0.00082939,0.0063 8018,-0.00233700,0.00219629,-0.00173781,0.00059609,0.00082939,0.000085 75,0.00006465,0.00006586,-0.00008575,0.00006465,-0.00006586,-0.0000503 8,-0.00014550,-0.00014484,0.00007262,0.00003595,-0.00004139,-0.0000676 2,0.00007224,0.00002441,0.00005038,-0.00014550,0.00014484,-0.00007262, 0.00003595,0.00004139,0.00006762,0.00007224,-0.00002441,0.01093452,-0. 01094698,-0.03386831,-0.01093453,-0.01094699,0.03386830,0.00000001,-0. 04500543,0.00000008,0.,0.00655636,0.00000001,0.,0.06359460,-0.00120111 ,-0.00111834,-0.00023830,0.00053922,0.00010971,-0.00021994,0.00053922, -0.00010971,-0.00021994,-0.00120111,0.00111834,-0.00023830,-0.00350215 ,-0.00077208,-0.00007323,0.00080449,0.00003605,-0.00025834,-0.00350215 ,0.00077208,-0.00007323,0.00080449,-0.00003605,-0.00025834,0.00002947, -0.00000414,0.00010986,0.00002947,0.00000414,0.00010986,0.00010886,-0. 00002192,0.00033767,-0.00014908,0.00001261,0.00007065,0.00016052,-0.00 002805,-0.00003968,0.00010885,0.00002192,0.00033767,-0.00014908,-0.000 01261,0.00007065,0.00016052,0.00002805,-0.00003968,0.00742957,-0.01357 540,-0.01121137,0.00742958,0.01357539,-0.01121135,-0.03457190,0.000000 08,-0.29049354,-0.00328762,0.,-0.00771980,0.02898541,-0.00000008,0.320 79237,0.00540840,-0.00057678,-0.00013110,0.01139193,-0.00007644,0.0009 8336,0.00393712,0.00113344,0.00129110,-0.03506563,0.01087359,0.0172488 3,-0.00020292,0.00149049,0.00131621,0.00031815,-0.00009663,0.00027526, -0.00095872,-0.00112574,-0.00072440,-0.00001480,0.00013727,-0.00014305 ,-0.00003029,0.00000271,-0.00009507,0.00039059,-0.00001231,0.00002603, -0.00110101,0.00082619,0.00031798,-0.00011766,-0.00013319,0.00023304,- 0.00022782,-0.00012655,0.00003881,-0.00029373,-0.00138895,-0.00150331, 0.00034540,0.00013115,-0.00028664,-0.00011046,0.00001217,0.00003116,-0 .00038719,0.00017696,0.00023151,-0.00009420,0.00017110,0.00027057,0.00 020666,-0.00025791,-0.00052689,-0.00000783,0.00001472,0.00013288,-0.00 014858,-0.00005123,0.00021728,0.02369688,0.00237366,-0.01120967,-0.029 59534,-0.00027716,-0.00544339,0.00256093,-0.00043983,0.01014189,0.0119 4358,0.00992771,-0.14502924,-0.12860442,0.00077365,-0.00030724,0.00046 425,-0.00014943,0.00010015,-0.00012020,-0.00115562,-0.00063796,0.00174 964,0.00048474,0.00018065,0.00043533,0.00005199,0.00087537,-0.00083650 ,0.00016594,-0.00058207,-0.00180208,0.00036742,-0.00045624,0.00141787, -0.00048484,0.00011694,0.00025736,-0.00007990,0.00006426,-0.00012473,- 0.00039175,-0.00024476,0.00029155,0.00011827,0.00008879,-0.00009844,0. 00004503,0.00005772,-0.00001450,-0.00046428,0.00032463,0.00014832,0.00 032886,0.00021057,-0.00014500,0.00016021,-0.00050970,-0.00030483,-0.00 002417,0.00005027,0.00004335,-0.00004996,0.00000991,0.00004481,-0.0112 0232,0.15094320,0.00014866,0.00222057,0.00448737,0.00066359,0.00017861 ,0.00159170,0.00066711,-0.01505986,-0.01315050,0.01695495,-0.13220797, -0.25171248,0.00013874,0.00081269,0.00021060,0.00008497,-0.00008054,0. 00011355,0.00287858,0.00146454,-0.00272124,-0.00085394,-0.00038682,-0. 00063719,-0.00010374,0.00027486,0.00140937,0.00002839,0.00014544,0.000 09706,-0.00125184,0.00138638,-0.00225044,0.00085301,-0.00029029,-0.000 41862,0.00023806,-0.00000293,0.00008883,-0.00007097,0.00042012,0.00012 566,-0.00007197,-0.00004175,0.00004244,0.00004299,-0.00010780,-0.00000 865,-0.00031493,-0.00011719,0.00023198,-0.00091931,0.00007917,0.000952 96,0.00026415,0.00019735,-0.00070682,-0.00005847,-0.00005011,0.0001164 0,-0.00011444,-0.00013378,0.00023316,-0.01864389,0.14179418,0.26108714 ,-0.03506564,-0.01087367,0.01724890,0.00393712,-0.00113344,0.00129109, 0.01139193,0.00007642,0.00098336,0.00540840,0.00057676,-0.00013108,-0. 00095872,0.00112574,-0.00072440,-0.00001480,-0.00013727,-0.00014305,-0 .00020292,-0.00149050,0.00131621,0.00031815,0.00009663,0.00027526,0.00 039059,0.00001231,0.00002603,-0.00003029,-0.00000271,-0.00009507,-0.00 029372,0.00138895,-0.00150331,0.00034540,-0.00013115,-0.00028664,-0.00 011046,-0.00001217,0.00003116,-0.00110101,-0.00082619,0.00031798,-0.00 011766,0.00013319,0.00023304,-0.00022782,0.00012655,0.00003881,-0.0000 9420,-0.00017110,0.00027057,-0.00038719,-0.00017696,0.00023151,0.00020 666,0.00025791,-0.00052689,-0.00000783,-0.00001472,0.00013288,-0.00014 858,0.00005123,0.00021728,-0.00693430,-0.00007823,-0.00055969,0.023696 90,-0.00992779,-0.14502938,0.12860447,0.00043983,0.01014189,-0.0119435 6,0.00027715,-0.00544339,-0.00256094,-0.00237367,-0.01120969,0.0295953 3,0.00115562,-0.00063796,-0.00174964,-0.00048474,0.00018065,-0.0004353 3,-0.00077365,-0.00030724,-0.00046425,0.00014943,0.00010015,0.00012020 ,-0.00016594,-0.00058207,0.00180207,-0.00005199,0.00087537,0.00083650, 0.00039175,-0.00024476,-0.00029155,-0.00011827,0.00008879,0.00009844,- 0.00004503,0.00005772,0.00001450,-0.00036742,-0.00045624,-0.00141787,0 .00048484,0.00011694,-0.00025736,0.00007990,0.00006426,0.00012473,-0.0 0032886,0.00021057,0.00014500,0.00046428,0.00032463,-0.00014832,-0.000 16022,-0.00050970,0.00030483,0.00002417,0.00005027,-0.00004335,0.00004 996,0.00000991,-0.00004481,0.00007824,0.00125588,-0.00049486,0.0112024 1,0.15094335,0.01695503,0.13220802,-0.25171233,0.00066712,0.01505987,- 0.01315050,0.00066359,-0.00017861,0.00159170,0.00014865,-0.00222058,0. 00448738,0.00287858,-0.00146454,-0.00272124,-0.00085394,0.00038682,-0. 00063719,0.00013874,-0.00081269,0.00021060,0.00008497,0.00008054,0.000 11355,0.00002839,-0.00014544,0.00009707,-0.00010374,-0.00027486,0.0014 0937,-0.00007097,-0.00042012,0.00012566,-0.00007198,0.00004175,0.00004 244,0.00004299,0.00010780,-0.00000865,-0.00125184,-0.00138638,-0.00225 044,0.00085301,0.00029029,-0.00041862,0.00023806,0.00000293,0.00008883 ,-0.00091931,-0.00007917,0.00095296,-0.00031493,0.00011719,0.00023198, 0.00026415,-0.00019735,-0.00070682,-0.00005847,0.00005011,0.00011640,- 0.00011444,0.00013378,0.00023316,-0.00055969,0.00049486,0.00081770,-0. 01864397,-0.14179424,0.26108697||0.00000137,-0.00004270,-0.00002132,0. 00000199,0.00002407,0.00005873,0.00000199,-0.00002407,0.00005874,0.000 00138,0.00004270,-0.00002132,-0.00005559,-0.00008365,0.00001430,-0.000 00846,-0.00000679,-0.00000493,-0.00005559,0.00008365,0.00001430,-0.000 00846,0.00000680,-0.00000493,0.00000237,0.00001521,-0.00000543,0.00000 237,-0.00001521,-0.00000543,-0.00001159,-0.00003108,-0.00001128,0.0000 0301,0.00000258,-0.00000434,0.00000965,0.00000317,0.00000373,-0.000011 59,0.00003108,-0.00001128,0.00000302,-0.00000258,-0.00000434,0.0000096 5,-0.00000317,0.00000373,0.00004543,-0.00001155,-0.00004392,0.00004543 ,0.00001154,-0.00004392,-0.00000499,0.,0.00006153,0.00001586,0.,-0.000 02462,0.00001040,0.,0.00000275,0.00000117,-0.00001062,-0.00000538,0.00 000117,0.00001062,-0.00000538|||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 19 minutes 9.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 01 13:12:07 2017.