Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxo le_opt631Gd_opt+freqPM6MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------------------ diene+dioxole_opt631Gd_opt+freqPM6MO ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.14399 -1.34666 0.05906 H 1.0034 -2.41209 -0.03678 C 2.05791 -0.73416 -0.71171 H 2.57731 -1.25741 -1.49613 C 2.05787 0.73306 -0.71253 H 2.57736 1.2555 -1.49743 C 1.14413 1.34663 0.0576 H 1.0039 2.41197 -0.03962 C 0.76903 0.77307 1.40923 H 1.50431 1.13813 2.12104 H -0.18515 1.17066 1.72696 C 0.76864 -0.77137 1.40998 H -0.186 -1.16853 1.72672 H 1.50313 -1.13636 2.12261 C -0.69867 -0.66588 -0.93148 H -0.45369 -1.31464 -1.73937 C -0.69818 0.66423 -0.93228 H -0.45279 1.31198 -1.74081 O -1.70713 -1.11993 -0.09868 O -1.70614 1.1201 -0.09998 C -2.46607 0.00064 0.25406 H -3.40909 0.00072 -0.28954 H -2.64834 0.00134 1.32009 Add virtual bond connecting atoms C15 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C17 and C7 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0789 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5155 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.2 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0765 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4672 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0765 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3433 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0789 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5154 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1999 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0814 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5444 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0865 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0647 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3301 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.3845 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0647 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.3844 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3986 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.3986 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0885 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0815 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.2052 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 114.9454 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 99.0006 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 120.4561 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 99.8113 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 94.3838 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.6495 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 117.1465 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 119.0563 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 119.0588 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 117.1583 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.6402 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 119.1933 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.4528 calculate D2E/DX2 analytically ! ! A15 A(5,7,17) 99.7877 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.9549 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 99.027 calculate D2E/DX2 analytically ! ! A18 A(9,7,17) 94.3958 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 106.8364 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.9556 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.2697 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.3254 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.6233 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 111.5482 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 112.278 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 109.8961 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 106.8404 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 111.5701 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.6373 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.3367 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 87.7287 calculate D2E/DX2 analytically ! ! A32 A(1,15,17) 108.0235 calculate D2E/DX2 analytically ! ! A33 A(1,15,19) 103.7554 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 127.5021 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 115.1004 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 109.1836 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 108.073 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 87.706 calculate D2E/DX2 analytically ! ! A39 A(7,17,20) 103.7138 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 127.5136 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 109.1872 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 115.0902 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 106.5119 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 106.513 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4164 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.1347 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.9115 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.137 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.912 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.2587 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 6.7722 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 169.9493 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) 159.5474 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) -37.2755 calculate D2E/DX2 analytically ! ! D5 D(15,1,3,4) -99.4021 calculate D2E/DX2 analytically ! ! D6 D(15,1,3,5) 63.7751 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) -170.5283 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) -45.7233 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) 69.2431 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 35.602 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) 160.407 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -84.6266 calculate D2E/DX2 analytically ! ! D13 D(15,1,12,9) -68.4817 calculate D2E/DX2 analytically ! ! D14 D(15,1,12,13) 56.3233 calculate D2E/DX2 analytically ! ! D15 D(15,1,12,14) 171.2897 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) -50.1092 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,17) -178.9975 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,19) 65.1913 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) 71.8116 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) -57.0767 calculate D2E/DX2 analytically ! ! D21 D(3,1,15,19) -172.8879 calculate D2E/DX2 analytically ! ! D22 D(12,1,15,16) -166.2391 calculate D2E/DX2 analytically ! ! D23 D(12,1,15,17) 64.8726 calculate D2E/DX2 analytically ! ! D24 D(12,1,15,19) -50.9386 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -163.6391 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0081 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.0093 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 163.6379 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -169.9574 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) 37.2784 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,17) -63.7707 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -6.7602 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) -159.5244 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,17) 99.4265 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 84.5701 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -160.4489 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) -35.6337 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -69.2837 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 45.6972 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 170.5124 calculate D2E/DX2 analytically ! ! D41 D(17,7,9,10) -171.3674 calculate D2E/DX2 analytically ! ! D42 D(17,7,9,11) -56.3864 calculate D2E/DX2 analytically ! ! D43 D(17,7,9,12) 68.4287 calculate D2E/DX2 analytically ! ! D44 D(5,7,17,15) 57.0975 calculate D2E/DX2 analytically ! ! D45 D(5,7,17,18) -71.8048 calculate D2E/DX2 analytically ! ! D46 D(5,7,17,20) 172.914 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) 179.0067 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) 50.1044 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) -65.1768 calculate D2E/DX2 analytically ! ! D50 D(9,7,17,15) -64.8468 calculate D2E/DX2 analytically ! ! D51 D(9,7,17,18) 166.251 calculate D2E/DX2 analytically ! ! D52 D(9,7,17,20) 50.9697 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) 0.0233 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) -123.8542 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) 118.6167 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -118.5507 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 117.5718 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0427 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 123.9563 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0788 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -117.4503 calculate D2E/DX2 analytically ! ! D62 D(1,15,17,7) -0.0152 calculate D2E/DX2 analytically ! ! D63 D(1,15,17,18) 101.3722 calculate D2E/DX2 analytically ! ! D64 D(1,15,17,20) -112.2004 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) -101.3857 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0017 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 146.4291 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,7) 112.1916 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -146.4209 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0064 calculate D2E/DX2 analytically ! ! D71 D(1,15,19,21) 124.04 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -141.968 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 9.0512 calculate D2E/DX2 analytically ! ! D74 D(7,17,20,21) -124.088 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) -9.0617 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 141.9689 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) -14.3707 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 104.9882 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -133.3403 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) 14.3746 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -104.9828 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 133.3438 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143985 -1.346659 0.059057 2 1 0 1.003403 -2.412087 -0.036781 3 6 0 2.057910 -0.734156 -0.711713 4 1 0 2.577305 -1.257409 -1.496126 5 6 0 2.057874 0.733058 -0.712534 6 1 0 2.577360 1.255502 -1.497433 7 6 0 1.144125 1.346625 0.057597 8 1 0 1.003896 2.411973 -0.039620 9 6 0 0.769030 0.773071 1.409232 10 1 0 1.504312 1.138125 2.121036 11 1 0 -0.185148 1.170659 1.726963 12 6 0 0.768636 -0.771370 1.409979 13 1 0 -0.186001 -1.168533 1.726722 14 1 0 1.503129 -1.136356 2.122614 15 6 0 -0.698671 -0.665880 -0.931478 16 1 0 -0.453692 -1.314640 -1.739367 17 6 0 -0.698179 0.664232 -0.932283 18 1 0 -0.452790 1.311980 -1.740814 19 8 0 -1.707130 -1.119929 -0.098679 20 8 0 -1.706144 1.120096 -0.099975 21 6 0 -2.466069 0.000642 0.254059 22 1 0 -3.409087 0.000722 -0.289540 23 1 0 -2.648336 0.001338 1.320089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078928 0.000000 3 C 1.343319 2.093555 0.000000 4 H 2.116829 2.437240 1.076508 0.000000 5 C 2.399118 3.385334 1.467214 2.201314 0.000000 6 H 3.353873 4.249948 2.201346 2.512911 1.076513 7 C 2.693284 3.762529 2.399269 3.353961 1.343318 8 H 3.762536 4.824061 3.385378 4.249869 2.093427 9 C 2.541027 3.505869 2.903679 3.979172 2.482863 10 H 3.248961 4.184625 3.440403 4.469201 2.915412 11 H 3.299302 4.166475 3.821880 4.890293 3.342722 12 C 1.515531 2.200041 2.482980 3.457306 2.903532 13 H 2.140490 2.463950 3.342123 4.246235 3.821125 14 H 2.105108 2.557382 2.915983 3.776743 3.441005 15 C 2.200000 2.597456 2.766170 3.376500 3.098952 16 H 2.405811 2.495258 2.775100 3.041280 3.399326 17 C 2.901725 3.627815 3.098414 3.839195 2.765656 18 H 3.585748 4.346597 3.398431 3.980340 2.774156 19 O 2.864462 3.003414 3.834078 4.508674 4.240947 20 O 3.772719 4.452185 4.240351 5.094085 3.833126 21 C 3.858204 4.235928 4.683912 5.484657 4.683673 22 H 4.761031 5.035435 5.532299 6.235033 5.531989 23 H 4.217700 4.582675 5.178602 6.068182 5.178357 6 7 8 9 10 6 H 0.000000 7 C 2.116739 0.000000 8 H 2.436890 1.078926 0.000000 9 C 3.457094 1.515446 2.200076 0.000000 10 H 3.776047 2.104991 2.557643 1.086540 0.000000 11 H 4.246808 2.141194 2.464853 1.081427 1.735116 12 C 3.979037 2.540833 3.505761 1.544441 2.166332 13 H 4.889508 3.298671 4.166034 2.186941 2.886748 14 H 4.469865 3.249365 4.185108 2.166501 2.274482 15 C 3.839843 2.902472 3.628681 3.115068 4.174375 16 H 3.981386 3.586702 4.347568 3.970801 4.975193 17 C 3.376115 2.199911 2.597789 2.765364 3.794509 18 H 3.040433 2.405332 2.495191 3.421412 4.332939 19 O 5.094707 3.773323 4.452806 3.462458 4.509912 20 O 4.507730 2.863595 3.002816 2.919695 3.903875 21 C 5.484394 3.857949 4.235732 3.520928 4.532482 22 H 6.234663 4.760641 5.034979 4.575916 5.589817 23 H 6.067887 4.217398 4.582441 3.504555 4.379302 11 12 13 14 15 11 H 0.000000 12 C 2.186701 0.000000 13 H 2.339192 1.081386 0.000000 14 H 2.886024 1.086528 1.735202 0.000000 15 C 3.271680 2.765238 2.753456 3.794305 0.000000 16 H 4.273672 3.421638 3.479480 4.333109 1.064701 17 C 2.755224 3.114272 3.269811 4.173760 1.330112 18 H 3.480960 3.969852 4.271759 4.974540 2.151142 19 O 3.300938 2.920096 2.376612 3.903867 1.384451 20 O 2.377748 3.461523 3.299315 4.508981 2.212715 21 C 2.956516 3.520720 2.955405 4.531975 2.230122 22 H 3.978545 4.575791 3.977531 5.589392 2.864053 23 H 2.756838 3.504405 2.756273 4.378705 3.052200 16 17 18 19 20 16 H 0.000000 17 C 2.151068 0.000000 18 H 2.626621 1.064667 0.000000 19 O 2.073855 2.212715 3.191263 0.000000 20 O 3.191266 1.384392 2.073661 2.240026 0.000000 21 C 3.123039 2.230066 3.122886 1.398604 1.398572 22 H 3.544931 2.863981 3.544755 2.046691 2.046692 23 H 3.988550 3.052167 3.988400 2.038630 2.038609 21 22 23 21 C 0.000000 22 H 1.088477 0.000000 23 H 1.081500 1.780351 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 -1.143985 1.346659 0.059057 2 1 0 -1.003403 2.412087 -0.036781 3 6 0 -2.057910 0.734156 -0.711713 4 1 0 -2.577305 1.257409 -1.496126 5 6 0 -2.057874 -0.733058 -0.712534 6 1 0 -2.577360 -1.255502 -1.497433 7 6 0 -1.144125 -1.346625 0.057597 8 1 0 -1.003896 -2.411973 -0.039620 9 6 0 -0.769030 -0.773071 1.409232 10 1 0 -1.504312 -1.138125 2.121036 11 1 0 0.185148 -1.170659 1.726963 12 6 0 -0.768636 0.771370 1.409979 13 1 0 0.186001 1.168533 1.726722 14 1 0 -1.503129 1.136356 2.122614 15 6 0 0.698671 0.665880 -0.931478 16 1 0 0.453692 1.314640 -1.739367 17 6 0 0.698179 -0.664232 -0.932283 18 1 0 0.452790 -1.311980 -1.740814 19 8 0 1.707130 1.119929 -0.098679 20 8 0 1.706144 -1.120096 -0.099975 21 6 0 2.466069 -0.000642 0.254059 22 1 0 3.409087 -0.000722 -0.289540 23 1 0 2.648336 -0.001338 1.320089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9849873 1.0669284 0.9917849 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.161818201134 2.544816456526 0.111601394912 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.896156695205 4.558183587309 -0.069506178212 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -3.888886172490 1.387353553872 -1.344942816533 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -4.870400464160 2.376158435107 -2.827268561608 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -3.888818179140 -1.385279084465 -1.346494281688 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -4.870504462109 -2.372555151208 -2.829738433663 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -2.162082830327 -2.544752701553 0.108842394758 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.897088451153 -4.557968661287 -0.074871110703 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -1.453255992131 -1.460892728538 2.663062376381 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -2.842737611725 -2.150744793815 4.008176996673 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 0.349879099924 -2.212225186186 3.263486950309 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -1.452511401307 1.457677789852 2.664474001802 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.351491094971 2.208207066030 3.263031526310 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.840502008677 2.147401390607 4.011158984511 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 1.320296978914 1.258330543301 -1.760238480126 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 0.857353776873 2.484309275415 -3.286927435897 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 1.319367200303 -1.255216862751 -1.761759709663 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 0.855649178038 -2.479283179722 -3.289661869611 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.226008316543 2.116358778925 -0.186476446385 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 3.224144990407 -2.116675001868 -0.188925531453 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 4.660195150010 -0.001213542560 0.480101770277 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 6.442240908390 -0.001364744297 -0.547151465834 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 5.004629863055 -0.002528796518 2.494606519717 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.0387793289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.157034416694E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.11D-04 Max=7.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.14D-05 Max=4.98D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.23D-06 Max=6.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=1.53D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.77D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 35 RMS=5.25D-08 Max=5.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=9.56D-09 Max=9.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.22285 -1.09517 -1.08675 -0.99710 -0.95806 Alpha occ. eigenvalues -- -0.95490 -0.89134 -0.81654 -0.79587 -0.75925 Alpha occ. eigenvalues -- -0.67332 -0.65098 -0.63231 -0.60265 -0.59093 Alpha occ. eigenvalues -- -0.58197 -0.56099 -0.52277 -0.51117 -0.50681 Alpha occ. eigenvalues -- -0.48842 -0.48600 -0.47614 -0.45956 -0.43388 Alpha occ. eigenvalues -- -0.42584 -0.41839 -0.39320 -0.31946 -0.30991 Alpha virt. eigenvalues -- 0.00864 0.02255 0.06513 0.08417 0.08719 Alpha virt. eigenvalues -- 0.11491 0.15172 0.15238 0.16312 0.17361 Alpha virt. eigenvalues -- 0.17911 0.18048 0.18245 0.18683 0.20475 Alpha virt. eigenvalues -- 0.20547 0.20718 0.21308 0.22143 0.22377 Alpha virt. eigenvalues -- 0.23235 0.23578 0.23706 0.24141 0.24851 Alpha virt. eigenvalues -- 0.24918 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.22285 -1.09517 -1.08675 -0.99710 -0.95806 1 1 C 1S 0.04302 0.35902 0.03345 -0.06324 -0.45475 2 1PX 0.01564 -0.04077 0.01183 0.03456 0.04970 3 1PY -0.01610 -0.10668 0.00181 0.01817 -0.01815 4 1PZ 0.00016 0.00474 -0.00159 -0.06072 0.00894 5 2 H 1S 0.01585 0.11817 0.01903 -0.01413 -0.21751 6 3 C 1S 0.02451 0.34074 0.01130 -0.04515 -0.25950 7 1PX 0.01507 0.09772 0.00709 0.00375 -0.08796 8 1PY -0.00397 -0.04679 0.00795 0.00637 -0.17339 9 1PZ 0.00714 0.07835 0.00302 -0.03362 -0.06825 10 4 H 1S 0.00599 0.10283 0.00467 -0.00866 -0.11578 11 5 C 1S 0.02452 0.34080 -0.01115 -0.04517 0.26109 12 1PX 0.01507 0.09772 -0.00705 0.00375 0.08798 13 1PY 0.00396 0.04666 0.00798 -0.00631 -0.17324 14 1PZ 0.00714 0.07842 -0.00297 -0.03365 0.06794 15 6 H 1S 0.00599 0.10286 -0.00463 -0.00867 0.11651 16 7 C 1S 0.04302 0.35908 -0.03328 -0.06331 0.45502 17 1PX 0.01564 -0.04078 -0.01185 0.03457 -0.05027 18 1PY 0.01610 0.10668 0.00186 -0.01810 -0.01802 19 1PZ 0.00017 0.00485 0.00162 -0.06076 -0.00975 20 8 H 1S 0.01584 0.11820 -0.01897 -0.01416 0.21757 21 9 C 1S 0.04656 0.32638 -0.01882 -0.18028 0.22184 22 1PX 0.01078 -0.03321 -0.00455 0.01586 -0.02818 23 1PY 0.00793 0.04826 0.01128 -0.02991 -0.13148 24 1PZ -0.01561 -0.07944 0.00779 -0.01044 -0.07620 25 10 H 1S 0.01348 0.13160 -0.00678 -0.08705 0.10889 26 11 H 1S 0.03071 0.11859 -0.01679 -0.07524 0.10222 27 12 C 1S 0.04659 0.32636 0.01903 -0.18022 -0.22346 28 1PX 0.01079 -0.03322 0.00455 0.01587 0.02796 29 1PY -0.00791 -0.04816 0.01127 0.02994 -0.13132 30 1PZ -0.01562 -0.07947 -0.00781 -0.01042 0.07578 31 13 H 1S 0.03077 0.11863 0.01690 -0.07519 -0.10310 32 14 H 1S 0.01348 0.13157 0.00686 -0.08702 -0.10963 33 15 C 1S 0.30162 0.11957 0.15172 0.42943 -0.07055 34 1PX 0.14127 -0.08402 0.11586 -0.00883 0.04063 35 1PY -0.08515 -0.03001 0.11300 -0.11725 -0.05400 36 1PZ 0.10597 -0.00600 0.08919 -0.05878 0.00011 37 16 H 1S 0.07092 0.06367 0.05831 0.18210 -0.06157 38 17 C 1S 0.30169 0.11969 -0.15160 0.42946 0.07032 39 1PX 0.14137 -0.08397 -0.11578 -0.00875 -0.04065 40 1PY 0.08487 0.02998 0.11327 0.11730 -0.05413 41 1PZ 0.10611 -0.00592 -0.08905 -0.05864 -0.00027 42 18 H 1S 0.07095 0.06375 -0.05828 0.18212 0.06158 43 19 O 1S 0.45718 -0.10420 0.62070 -0.10629 0.06616 44 1PX -0.03645 -0.05644 -0.03017 -0.21312 0.05424 45 1PY -0.22690 0.04006 -0.09086 0.06047 -0.01956 46 1PZ -0.05917 -0.01307 -0.05179 -0.16511 0.02045 47 20 O 1S 0.45734 -0.10393 -0.62064 -0.10635 -0.06598 48 1PX -0.03627 -0.05653 0.03007 -0.21322 -0.05401 49 1PY 0.22704 -0.03996 -0.09088 -0.06011 -0.01943 50 1PZ -0.05894 -0.01316 0.05169 -0.16522 -0.02045 51 21 C 1S 0.34650 -0.12122 0.00004 -0.40260 0.00020 52 1PX -0.18426 0.01941 0.00011 -0.02176 0.00006 53 1PY 0.00011 -0.00007 0.28137 0.00007 0.06143 54 1PZ -0.10351 0.01850 0.00016 -0.04900 0.00001 55 22 H 1S 0.10699 -0.04819 0.00001 -0.17188 0.00011 56 23 H 1S 0.09775 -0.04018 0.00002 -0.20264 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -0.95490 -0.89134 -0.81654 -0.79587 -0.75925 1 1 C 1S 0.07164 -0.02723 -0.06205 0.03612 0.34916 2 1PX -0.12786 0.03660 0.06116 -0.16076 0.04196 3 1PY -0.02842 -0.00239 0.00392 -0.00851 0.15265 4 1PZ -0.18788 0.00529 -0.03993 -0.25864 -0.00183 5 2 H 1S 0.01776 -0.01237 -0.01530 0.00997 0.25515 6 3 C 1S 0.39622 -0.08190 -0.05526 0.27944 -0.22374 7 1PX 0.01457 0.01370 0.00153 0.02296 0.17329 8 1PY -0.07132 0.01179 -0.03562 0.17382 0.22909 9 1PZ -0.03104 -0.00524 -0.02334 -0.02478 0.15566 10 4 H 1S 0.17504 -0.03697 -0.02574 0.17977 -0.15771 11 5 C 1S 0.39513 -0.08175 0.05541 -0.27919 -0.22407 12 1PX 0.01419 0.01374 -0.00162 -0.02309 0.17326 13 1PY 0.07208 -0.01187 -0.03561 0.17404 -0.22907 14 1PZ -0.03125 -0.00522 0.02328 0.02488 0.15545 15 6 H 1S 0.17456 -0.03690 0.02583 -0.17965 -0.15792 16 7 C 1S 0.06975 -0.02705 0.06200 -0.03645 0.34915 17 1PX -0.12761 0.03652 -0.06126 0.16061 0.04210 18 1PY 0.02871 0.00238 0.00388 -0.00866 -0.15265 19 1PZ -0.18783 0.00530 0.03994 0.25867 -0.00170 20 8 H 1S 0.01689 -0.01229 0.01528 -0.01027 0.25514 21 9 C 1S -0.38436 0.01661 0.07748 0.36107 -0.14161 22 1PX -0.03272 0.01367 -0.01870 0.02090 -0.02750 23 1PY -0.06902 0.00915 -0.04259 -0.19510 -0.14747 24 1PZ -0.06400 0.00666 0.00224 0.03241 -0.18243 25 10 H 1S -0.17588 0.00334 0.05113 0.20537 -0.09624 26 11 H 1S -0.18789 0.01345 0.03487 0.22015 -0.07769 27 12 C 1S -0.38344 0.01653 -0.07748 -0.36087 -0.14202 28 1PX -0.03283 0.01370 0.01865 -0.02108 -0.02747 29 1PY 0.06962 -0.00921 -0.04261 -0.19531 0.14743 30 1PZ -0.06422 0.00666 -0.00225 -0.03236 -0.18226 31 13 H 1S -0.18744 0.01341 -0.03487 -0.22014 -0.07779 32 14 H 1S -0.17544 0.00329 -0.05111 -0.20526 -0.09649 33 15 C 1S -0.04830 0.21501 0.34089 -0.01046 -0.01705 34 1PX -0.01869 -0.11502 0.03557 -0.00870 -0.05870 35 1PY 0.00409 -0.21347 0.24535 -0.00789 0.06992 36 1PZ -0.02695 -0.14360 -0.01897 -0.01941 0.01819 37 16 H 1S -0.00356 0.10106 0.24333 0.00687 0.02469 38 17 C 1S -0.04855 0.21498 -0.34083 0.01054 -0.01716 39 1PX -0.01855 -0.11485 -0.03533 0.00881 -0.05873 40 1PY -0.00385 0.21375 0.24543 -0.00780 -0.06983 41 1PZ -0.02696 -0.14334 0.01926 0.01929 0.01815 42 18 H 1S -0.00377 0.10103 -0.24336 -0.00686 0.02460 43 19 O 1S 0.00495 -0.36967 -0.10216 0.01505 0.03409 44 1PX 0.07791 0.14548 -0.33186 0.04490 0.00651 45 1PY -0.03090 -0.16040 0.07229 -0.00932 0.03561 46 1PZ 0.02651 0.06354 -0.24920 0.00177 0.02766 47 20 O 1S 0.00517 -0.36962 0.10221 -0.01508 0.03409 48 1PX 0.07814 0.14565 0.33187 -0.04487 0.00650 49 1PY 0.03088 0.16022 0.07172 -0.00923 -0.03566 50 1PZ 0.02663 0.06376 0.24928 -0.00190 0.02769 51 21 C 1S 0.13959 0.43674 -0.00008 -0.00001 0.03601 52 1PX 0.02204 0.14045 -0.00019 0.00002 0.02508 53 1PY -0.00012 -0.00011 -0.30951 0.03351 -0.00004 54 1PZ -0.00271 0.05726 -0.00020 -0.00003 0.02798 55 22 H 1S 0.07079 0.24344 -0.00006 0.00001 0.02258 56 23 H 1S 0.05809 0.23916 -0.00005 -0.00004 0.03422 11 12 13 14 15 O O O O O Eigenvalues -- -0.67332 -0.65098 -0.63231 -0.60265 -0.59093 1 1 C 1S -0.02281 -0.04041 0.03726 -0.20396 0.00601 2 1PX -0.01026 0.11274 0.00578 -0.13864 0.08043 3 1PY 0.06753 0.07333 0.32438 -0.15641 -0.04210 4 1PZ -0.01365 -0.06955 -0.02833 -0.00488 0.03023 5 2 H 1S 0.03556 0.04480 0.22821 -0.22328 -0.01717 6 3 C 1S 0.00796 0.01677 0.04189 0.22216 0.01911 7 1PX -0.03888 -0.03650 -0.18155 -0.12193 -0.00923 8 1PY 0.03277 0.00906 0.20973 0.11499 -0.08225 9 1PZ -0.05283 -0.15654 -0.21780 -0.10698 -0.01783 10 4 H 1S 0.05062 0.09519 0.24652 0.24148 -0.00475 11 5 C 1S 0.00800 0.01667 0.04189 -0.22212 0.01940 12 1PX -0.03889 -0.03645 -0.18161 0.12187 -0.00938 13 1PY -0.03273 -0.00882 -0.20950 0.11497 0.08212 14 1PZ -0.05292 -0.15651 -0.21806 0.10696 -0.01781 15 6 H 1S 0.05067 0.09508 0.24657 -0.24141 -0.00448 16 7 C 1S -0.02290 -0.04031 0.03721 0.20399 0.00584 17 1PX -0.01026 0.11280 0.00568 0.13882 0.08022 18 1PY -0.06749 -0.07330 -0.32437 -0.15640 0.04229 19 1PZ -0.01383 -0.06954 -0.02871 0.00479 0.03040 20 8 H 1S 0.03551 0.04486 0.22820 0.22327 -0.01746 21 9 C 1S 0.04117 -0.00541 0.01624 -0.14539 -0.00660 22 1PX -0.04341 0.18994 0.06756 -0.00387 0.14736 23 1PY -0.00756 -0.02651 -0.14599 0.05546 0.00319 24 1PZ 0.09230 0.04167 0.17011 -0.15919 -0.11566 25 10 H 1S 0.07777 -0.06046 0.08687 -0.15065 -0.12317 26 11 H 1S 0.00532 0.13691 0.11157 -0.11732 0.06380 27 12 C 1S 0.04122 -0.00549 0.01616 0.14546 -0.00681 28 1PX -0.04348 0.18998 0.06760 0.00435 0.14744 29 1PY 0.00753 0.02633 0.14576 0.05531 -0.00323 30 1PZ 0.09229 0.04165 0.17017 0.15895 -0.11585 31 13 H 1S 0.00521 0.13691 0.11142 0.11745 0.06381 32 14 H 1S 0.07784 -0.06046 0.08689 0.15041 -0.12339 33 15 C 1S 0.05122 0.07885 -0.03543 -0.07923 -0.00112 34 1PX 0.01986 -0.20518 0.11054 0.11688 0.14174 35 1PY 0.24967 0.08168 -0.03289 -0.05546 0.13662 36 1PZ -0.26562 -0.00232 0.05087 0.12567 0.27839 37 16 H 1S 0.24239 0.11788 -0.06686 -0.15277 -0.10191 38 17 C 1S 0.05120 0.07883 -0.03545 0.07920 -0.00162 39 1PX 0.01967 -0.20526 0.11068 -0.11652 0.14204 40 1PY -0.24936 -0.08152 0.03275 -0.05552 -0.13673 41 1PZ -0.26596 -0.00242 0.05092 -0.12524 0.27888 42 18 H 1S 0.24241 0.11788 -0.06689 0.15258 -0.10270 43 19 O 1S 0.14902 0.12936 -0.12029 0.04778 -0.12648 44 1PX 0.14458 -0.11587 -0.03194 -0.19460 -0.31885 45 1PY 0.27700 0.17215 -0.15067 0.05712 0.04413 46 1PZ -0.19661 0.29250 -0.08041 -0.08302 -0.20791 47 20 O 1S 0.14901 0.12938 -0.12027 -0.04814 -0.12623 48 1PX 0.14446 -0.11604 -0.03189 0.19406 -0.31967 49 1PY -0.27691 -0.17242 0.15075 0.05687 -0.04390 50 1PZ -0.19693 0.29233 -0.08035 0.08259 -0.20819 51 21 C 1S 0.08251 0.03159 -0.00347 0.00015 0.13538 52 1PX 0.35652 -0.05374 -0.05852 0.00027 0.37782 53 1PY -0.00013 -0.00024 0.00016 -0.19739 0.00020 54 1PZ -0.12556 0.45375 -0.11773 -0.00012 0.08664 55 22 H 1S 0.27939 -0.14977 0.00009 0.00029 0.27440 56 23 H 1S 0.01081 0.30621 -0.08429 0.00012 0.18188 16 17 18 19 20 O O O O O Eigenvalues -- -0.58197 -0.56099 -0.52277 -0.51117 -0.50681 1 1 C 1S -0.14489 0.02272 0.02609 -0.07500 -0.00022 2 1PX -0.01787 0.17562 0.16461 0.17442 0.01533 3 1PY -0.08659 -0.03446 0.05314 0.36864 -0.01087 4 1PZ -0.03736 -0.01853 0.36638 -0.06002 0.02963 5 2 H 1S -0.12943 0.00782 0.05053 0.25733 -0.00237 6 3 C 1S 0.09402 -0.00157 0.00850 -0.02253 0.01341 7 1PX -0.06054 0.04953 -0.25976 -0.17335 0.00695 8 1PY 0.04394 -0.08474 -0.27359 0.02652 -0.11161 9 1PZ -0.09601 -0.10282 -0.09021 -0.26375 0.04157 10 4 H 1S 0.13241 0.00648 0.05459 0.20161 -0.05616 11 5 C 1S -0.09400 -0.00149 0.00858 0.02249 0.01341 12 1PX 0.06038 0.04949 -0.25943 0.17400 0.00685 13 1PY 0.04384 0.08481 0.27375 0.02512 0.11155 14 1PZ 0.09602 -0.10273 -0.08924 0.26384 0.04145 15 6 H 1S -0.13233 0.00655 0.05415 -0.20153 -0.05598 16 7 C 1S 0.14487 0.02270 0.02623 0.07486 -0.00029 17 1PX 0.01783 0.17555 0.16399 -0.17481 0.01555 18 1PY -0.08668 0.03450 -0.05263 0.36885 0.01068 19 1PZ 0.03740 -0.01838 0.36670 0.05938 0.02956 20 8 H 1S 0.12944 0.00774 0.04976 -0.25757 -0.00228 21 9 C 1S -0.09899 0.02749 -0.00365 0.03225 0.00169 22 1PX -0.01810 0.38344 -0.16092 -0.19338 0.04938 23 1PY 0.03812 0.03324 -0.26037 0.01449 -0.02265 24 1PZ -0.12364 -0.16376 -0.25859 -0.10977 -0.03431 25 10 H 1S -0.10346 -0.25194 0.01722 0.05495 -0.03672 26 11 H 1S -0.08850 0.19415 -0.08996 -0.14109 0.03168 27 12 C 1S 0.09907 0.02736 -0.00387 -0.03220 0.00168 28 1PX 0.01793 0.38345 -0.16002 0.19372 0.04916 29 1PY 0.03801 -0.03334 0.26067 0.01324 0.02265 30 1PZ 0.12363 -0.16405 -0.25799 0.11028 -0.03436 31 13 H 1S 0.08829 0.19419 -0.08924 0.14115 0.03155 32 14 H 1S 0.10362 -0.25206 0.01678 -0.05499 -0.03664 33 15 C 1S 0.18150 -0.04608 0.01994 -0.02597 -0.05594 34 1PX -0.12314 -0.10988 -0.01833 -0.05674 0.11817 35 1PY 0.11692 -0.02357 -0.05230 0.00466 0.41656 36 1PZ -0.26012 -0.04195 -0.03404 0.01061 -0.16003 37 16 H 1S 0.30054 0.00678 0.00270 0.00491 0.23262 38 17 C 1S -0.18150 -0.04606 0.02012 0.02586 -0.05603 39 1PX 0.12297 -0.10985 -0.01812 0.05675 0.11784 40 1PY 0.11674 0.02368 0.05229 0.00402 -0.41641 41 1PZ 0.25975 -0.04197 -0.03420 -0.01058 -0.16047 42 18 H 1S -0.30034 0.00681 0.00286 -0.00468 0.23257 43 19 O 1S -0.09159 0.02986 0.02962 0.03805 -0.15573 44 1PX 0.29176 0.20439 0.04291 -0.05505 -0.05790 45 1PY -0.10369 -0.02666 0.03946 0.10237 -0.28483 46 1PZ 0.04210 -0.00682 0.03702 0.15192 -0.08758 47 20 O 1S 0.09183 0.02984 0.02948 -0.03826 -0.15569 48 1PX -0.29124 0.20446 0.04321 0.05498 -0.05769 49 1PY -0.10337 0.02649 -0.03926 0.10288 0.28487 50 1PZ -0.04194 -0.00680 0.03645 -0.15195 -0.08717 51 21 C 1S -0.00011 -0.05280 -0.01255 0.00006 0.08106 52 1PX -0.00012 -0.03927 -0.00221 -0.00016 -0.33624 53 1PY 0.28650 0.00021 -0.00011 -0.03583 0.00015 54 1PZ 0.00001 -0.35967 0.01783 -0.00007 0.07671 55 22 H 1S -0.00016 0.07408 -0.01550 -0.00005 -0.21529 56 23 H 1S -0.00020 -0.28381 0.00176 -0.00002 0.06575 21 22 23 24 25 O O O O O Eigenvalues -- -0.48842 -0.48600 -0.47614 -0.45956 -0.43388 1 1 C 1S 0.00821 0.01328 -0.01675 0.01294 0.04507 2 1PX -0.00285 0.05680 -0.09255 -0.20143 0.12976 3 1PY -0.15974 -0.04946 0.18378 -0.01730 -0.12884 4 1PZ -0.04048 0.06501 0.06178 0.12191 0.11462 5 2 H 1S -0.11099 -0.02818 0.11819 -0.04277 -0.07426 6 3 C 1S 0.01711 -0.06180 -0.03581 0.03197 0.03831 7 1PX 0.08618 -0.10943 -0.08290 -0.14684 -0.04005 8 1PY -0.01033 0.27633 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0.22668 0.25811 16 7 C 1S -0.01282 0.20058 0.23954 -0.17241 0.28110 17 1PX 0.00780 -0.13461 -0.14540 -0.11890 -0.17295 18 1PY 0.01384 0.22321 0.09774 0.33287 0.09703 19 1PZ 0.01315 -0.09917 -0.01702 -0.01983 -0.16846 20 8 H 1S 0.01180 0.06622 -0.06941 0.43485 -0.11674 21 9 C 1S -0.01177 -0.03825 -0.06744 -0.09873 -0.07494 22 1PX 0.00590 -0.22821 0.33287 0.07561 -0.13720 23 1PY -0.01400 0.01166 0.03622 0.02036 -0.01952 24 1PZ 0.01009 0.12796 -0.00642 -0.08533 0.05146 25 10 H 1S 0.00232 -0.22479 0.29877 0.16969 -0.07792 26 11 H 1S -0.00895 0.23444 -0.25196 0.02958 0.17231 27 12 C 1S 0.01186 -0.03815 -0.06723 -0.09853 0.07507 28 1PX -0.00499 -0.22761 0.33264 0.07620 0.13744 29 1PY -0.01393 -0.01180 -0.03640 -0.02050 -0.01958 30 1PZ -0.01052 0.12826 -0.00710 -0.08564 -0.05160 31 13 H 1S 0.00801 0.23397 -0.25183 0.02888 -0.17273 32 14 H 1S -0.00142 -0.22449 0.29871 0.17023 0.07804 33 15 C 1S 0.14760 -0.12102 0.00737 0.02687 0.00525 34 1PX -0.10624 0.02398 0.00758 -0.00368 -0.01519 35 1PY 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11 H 0.143826 12 C -0.249417 13 H 0.143858 14 H 0.135041 15 C -0.001785 16 H 0.180271 17 C -0.001599 18 H 0.180255 19 O -0.409840 20 O -0.409826 21 C 0.207407 22 H 0.109295 23 H 0.127004 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036972 3 C -0.057094 5 C -0.057037 7 C 0.036947 9 C 0.029548 12 C 0.029481 15 C 0.178486 17 C 0.178656 19 O -0.409840 20 O -0.409826 21 C 0.443706 APT charges: 1 1 C -0.091749 2 H 0.128721 3 C -0.196237 4 H 0.139143 5 C -0.196168 6 H 0.139131 7 C -0.091782 8 H 0.128729 9 C -0.249312 10 H 0.135035 11 H 0.143826 12 C -0.249417 13 H 0.143858 14 H 0.135041 15 C -0.001785 16 H 0.180271 17 C -0.001599 18 H 0.180255 19 O -0.409840 20 O -0.409826 21 C 0.207407 22 H 0.109295 23 H 0.127004 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036972 3 C -0.057094 5 C -0.057037 7 C 0.036947 9 C 0.029548 12 C 0.029481 15 C 0.178486 17 C 0.178656 19 O -0.409840 20 O -0.409826 21 C 0.443706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5362 Y= -0.0004 Z= -0.4936 Tot= 0.7288 N-N= 3.840387793289D+02 E-N=-6.909996447246D+02 KE=-3.780138770879D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.222849 -1.063945 2 O -1.095166 -1.131916 3 O -1.086754 -0.885540 4 O -0.997100 -0.962297 5 O -0.958062 -0.996208 6 O -0.954905 -1.000501 7 O -0.891345 -0.809683 8 O -0.816539 -0.722697 9 O -0.795874 -0.834240 10 O -0.759254 -0.791279 11 O -0.673324 -0.610910 12 O -0.650979 -0.602450 13 O -0.632309 -0.638337 14 O -0.602654 -0.629670 15 O -0.590935 -0.508883 16 O -0.581974 -0.563718 17 O -0.560987 -0.569782 18 O -0.522770 -0.499929 19 O -0.511165 -0.524102 20 O -0.506811 -0.457719 21 O -0.488421 -0.347181 22 O -0.485996 -0.514864 23 O -0.476143 -0.397232 24 O -0.459562 -0.466761 25 O -0.433883 -0.416313 26 O -0.425839 -0.445022 27 O -0.418393 -0.440632 28 O -0.393195 -0.393504 29 O -0.319458 -0.383811 30 O -0.309915 -0.291569 31 V 0.008639 -0.284536 32 V 0.022549 -0.299359 33 V 0.065130 -0.186699 34 V 0.084169 -0.141714 35 V 0.087194 -0.247339 36 V 0.114914 -0.122655 37 V 0.151724 -0.218666 38 V 0.152376 -0.230787 39 V 0.163123 -0.077550 40 V 0.173608 -0.214391 41 V 0.179112 -0.199665 42 V 0.180480 -0.210738 43 V 0.182453 -0.244382 44 V 0.186835 -0.259231 45 V 0.204748 -0.254270 46 V 0.205472 -0.245062 47 V 0.207176 -0.235415 48 V 0.213076 -0.246446 49 V 0.221426 -0.262409 50 V 0.223769 -0.251232 51 V 0.232351 -0.249413 52 V 0.235783 -0.245886 53 V 0.237060 -0.256539 54 V 0.241411 -0.203143 55 V 0.248506 -0.269730 56 V 0.249176 -0.249589 Total kinetic energy from orbitals=-3.780138770879D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.492 -0.001 75.431 17.393 0.012 43.572 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007618625 -0.018571982 0.032221270 2 1 -0.006520109 -0.007255970 0.000288906 3 6 0.008591782 0.037912635 -0.021014214 4 1 0.005531474 0.000279131 -0.002826840 5 6 0.008641950 -0.037930015 -0.020970208 6 1 0.005529359 -0.000291278 -0.002838664 7 6 0.007597630 0.018617536 0.032193224 8 1 -0.006540260 0.007261322 0.000288550 9 6 0.001134975 -0.007139936 -0.013449250 10 1 0.007936646 0.003769700 0.008869034 11 1 -0.012894345 0.002975829 0.004110084 12 6 0.001155966 0.007040703 -0.013536226 13 1 -0.012934144 -0.002935404 0.004184853 14 1 0.007921372 -0.003748276 0.008874231 15 6 0.003431280 -0.049145724 -0.030079396 16 1 0.006247795 -0.013641416 0.002021964 17 6 0.003461022 0.049129311 -0.030134155 18 1 0.006264805 0.013633563 0.001972470 19 8 0.002573288 -0.055553861 0.003997095 20 8 0.002577162 0.055569786 0.003950683 21 6 -0.040792436 0.000018082 0.026710349 22 1 -0.008494505 -0.000000508 -0.007907325 23 1 0.001960667 0.000006773 0.013073564 ------------------------------------------------------------------- Cartesian Forces: Max 0.055569786 RMS 0.018746963 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070322533 RMS 0.010644195 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02915 0.00211 0.00290 0.00631 0.00780 Eigenvalues --- 0.01040 0.01220 0.01516 0.01758 0.02148 Eigenvalues --- 0.02188 0.02493 0.02551 0.02711 0.03042 Eigenvalues --- 0.03070 0.03162 0.03325 0.03451 0.03813 Eigenvalues --- 0.04700 0.04781 0.04808 0.05221 0.06108 Eigenvalues --- 0.06561 0.06579 0.06902 0.07112 0.07565 Eigenvalues --- 0.07993 0.09165 0.09552 0.09827 0.09957 Eigenvalues --- 0.10002 0.10510 0.12074 0.14858 0.22772 Eigenvalues --- 0.25232 0.25442 0.25802 0.26254 0.26634 Eigenvalues --- 0.26647 0.26990 0.27614 0.27650 0.28007 Eigenvalues --- 0.28167 0.28360 0.32041 0.34625 0.34840 Eigenvalues --- 0.34946 0.37033 0.37827 0.38267 0.49028 Eigenvalues --- 0.60917 0.66827 0.72054 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D67 D63 1 0.56577 0.56575 -0.16671 0.16669 -0.15148 D65 D76 D72 A38 A31 1 0.15143 0.15080 -0.15078 -0.11945 -0.11912 RFO step: Lambda0=5.968851253D-03 Lambda=-3.24177825D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.02933354 RMS(Int)= 0.00040869 Iteration 2 RMS(Cart)= 0.00062324 RMS(Int)= 0.00013009 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00013009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03888 0.00799 0.00000 0.01236 0.01236 2.05124 R2 2.53850 0.03404 0.00000 0.05251 0.05243 2.59093 R3 2.86394 0.00296 0.00000 -0.00249 -0.00250 2.86144 R4 4.15740 0.01195 0.00000 -0.15647 -0.15641 4.00099 R5 2.03430 0.00459 0.00000 0.00979 0.00979 2.04409 R6 2.77263 -0.01463 0.00000 -0.07613 -0.07630 2.69633 R7 2.03431 0.00460 0.00000 0.00978 0.00978 2.04410 R8 2.53850 0.03406 0.00000 0.05252 0.05244 2.59095 R9 2.03887 0.00799 0.00000 0.01236 0.01236 2.05123 R10 2.86378 0.00295 0.00000 -0.00241 -0.00242 2.86136 R11 4.15723 0.01195 0.00000 -0.15642 -0.15635 4.00087 R12 2.05326 0.01245 0.00000 0.02389 0.02389 2.07715 R13 2.04360 0.01368 0.00000 0.02788 0.02788 2.07148 R14 2.91857 0.00603 0.00000 -0.00404 -0.00406 2.91451 R15 2.04352 0.01372 0.00000 0.02795 0.02795 2.07147 R16 2.05324 0.01243 0.00000 0.02387 0.02387 2.07711 R17 2.01199 0.00822 0.00000 0.01160 0.01160 2.02360 R18 2.51355 0.07032 0.00000 0.07493 0.07517 2.58872 R19 2.61623 0.03115 0.00000 0.03251 0.03252 2.64876 R20 2.01193 0.00824 0.00000 0.01165 0.01165 2.02358 R21 2.61612 0.03119 0.00000 0.03257 0.03259 2.64871 R22 2.64298 0.05202 0.00000 0.05173 0.05170 2.69467 R23 2.64292 0.05203 0.00000 0.05175 0.05171 2.69463 R24 2.05692 0.01131 0.00000 0.01310 0.01310 2.07002 R25 2.04374 0.01256 0.00000 0.01627 0.01627 2.06001 A1 2.08052 0.00474 0.00000 0.01145 0.01130 2.09182 A2 2.00618 0.00035 0.00000 -0.00568 -0.00593 2.00025 A3 1.72789 -0.00492 0.00000 0.00341 0.00356 1.73145 A4 2.10236 -0.00378 0.00000 -0.01242 -0.01214 2.09022 A5 1.74204 -0.00141 0.00000 -0.02642 -0.02624 1.71580 A6 1.64731 0.00327 0.00000 0.03866 0.03850 1.68581 A7 2.12318 0.00226 0.00000 -0.00585 -0.00596 2.11723 A8 2.04459 0.00257 0.00000 0.00470 0.00446 2.04906 A9 2.07793 -0.00342 0.00000 0.00876 0.00870 2.08663 A10 2.07797 -0.00342 0.00000 0.00875 0.00870 2.08667 A11 2.04480 0.00254 0.00000 0.00459 0.00436 2.04916 A12 2.12302 0.00228 0.00000 -0.00577 -0.00587 2.11715 A13 2.08032 0.00475 0.00000 0.01155 0.01140 2.09171 A14 2.10230 -0.00380 0.00000 -0.01248 -0.01219 2.09010 A15 1.74162 -0.00139 0.00000 -0.02622 -0.02603 1.71559 A16 2.00634 0.00035 0.00000 -0.00574 -0.00598 2.00036 A17 1.72835 -0.00493 0.00000 0.00314 0.00329 1.73164 A18 1.64752 0.00326 0.00000 0.03871 0.03855 1.68607 A19 1.86465 -0.00041 0.00000 0.00896 0.00900 1.87365 A20 1.91909 -0.00047 0.00000 0.00001 0.00004 1.91913 A21 1.95948 0.00374 0.00000 -0.00020 -0.00036 1.95911 A22 1.85573 0.00081 0.00000 -0.00033 -0.00037 1.85536 A23 1.91329 -0.00349 0.00000 -0.00039 -0.00028 1.91301 A24 1.94688 -0.00038 0.00000 -0.00734 -0.00738 1.93951 A25 1.95962 0.00370 0.00000 -0.00031 -0.00047 1.95915 A26 1.91805 -0.00041 0.00000 0.00040 0.00044 1.91849 A27 1.86472 -0.00039 0.00000 0.00902 0.00905 1.87377 A28 1.94727 -0.00040 0.00000 -0.00752 -0.00756 1.93970 A29 1.91353 -0.00349 0.00000 -0.00045 -0.00034 1.91319 A30 1.85593 0.00080 0.00000 -0.00041 -0.00046 1.85547 A31 1.53115 -0.00067 0.00000 0.03608 0.03570 1.56685 A32 1.88537 -0.00627 0.00000 0.00214 0.00206 1.88742 A33 1.81087 0.00110 0.00000 -0.02032 -0.02035 1.79052 A34 2.22533 0.00656 0.00000 0.01340 0.01295 2.23828 A35 2.00888 -0.00270 0.00000 -0.02490 -0.02468 1.98420 A36 1.90561 -0.00037 0.00000 -0.00163 -0.00169 1.90392 A37 1.88623 -0.00631 0.00000 0.00160 0.00152 1.88775 A38 1.53076 -0.00066 0.00000 0.03636 0.03599 1.56675 A39 1.81015 0.00113 0.00000 -0.01998 -0.02001 1.79013 A40 2.22553 0.00656 0.00000 0.01331 0.01287 2.23840 A41 1.90568 -0.00038 0.00000 -0.00165 -0.00171 1.90396 A42 2.00870 -0.00268 0.00000 -0.02482 -0.02460 1.98410 A43 1.85898 -0.00148 0.00000 0.00326 0.00323 1.86221 A44 1.85900 -0.00150 0.00000 0.00324 0.00321 1.86221 A45 1.85732 0.00357 0.00000 0.00337 0.00325 1.86057 A46 1.92221 -0.00106 0.00000 -0.01172 -0.01172 1.91049 A47 1.91832 -0.00244 0.00000 -0.00914 -0.00914 1.90917 A48 1.92225 -0.00106 0.00000 -0.01172 -0.01172 1.91053 A49 1.91833 -0.00244 0.00000 -0.00915 -0.00915 1.90918 A50 1.92438 0.00335 0.00000 0.03677 0.03680 1.96118 D1 0.11820 -0.00253 0.00000 -0.02640 -0.02631 0.09189 D2 2.96618 0.00224 0.00000 0.00418 0.00419 2.97037 D3 2.78463 0.00069 0.00000 -0.04358 -0.04358 2.74105 D4 -0.65058 0.00547 0.00000 -0.01300 -0.01308 -0.66366 D5 -1.73489 0.00261 0.00000 -0.01768 -0.01761 -1.75251 D6 1.11308 0.00739 0.00000 0.01289 0.01289 1.12598 D7 -2.97628 -0.00070 0.00000 -0.00152 -0.00134 -2.97762 D8 -0.79802 0.00115 0.00000 -0.01123 -0.01118 -0.80920 D9 1.20852 0.00167 0.00000 -0.00665 -0.00656 1.20196 D10 0.62137 -0.00500 0.00000 0.01043 0.01048 0.63185 D11 2.79963 -0.00315 0.00000 0.00072 0.00064 2.80027 D12 -1.47701 -0.00263 0.00000 0.00531 0.00525 -1.47176 D13 -1.19523 -0.00453 0.00000 0.02030 0.02049 -1.17474 D14 0.98303 -0.00267 0.00000 0.01059 0.01066 0.99369 D15 2.98957 -0.00215 0.00000 0.01517 0.01527 3.00484 D16 -0.87457 0.00191 0.00000 0.01623 0.01645 -0.85812 D17 -3.12410 -0.00355 0.00000 -0.01253 -0.01254 -3.13664 D18 1.13780 -0.00097 0.00000 -0.00184 -0.00185 1.13595 D19 1.25335 0.00502 0.00000 0.02158 0.02180 1.27515 D20 -0.99618 -0.00044 0.00000 -0.00718 -0.00720 -1.00337 D21 -3.01746 0.00214 0.00000 0.00351 0.00350 -3.01397 D22 -2.90142 0.00165 0.00000 0.01323 0.01320 -2.88822 D23 1.13224 -0.00381 0.00000 -0.01553 -0.01580 1.11644 D24 -0.88905 -0.00123 0.00000 -0.00484 -0.00510 -0.89415 D25 -2.85604 -0.00561 0.00000 -0.02721 -0.02739 -2.88343 D26 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00010 D27 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00015 D28 2.85602 0.00560 0.00000 0.02718 0.02736 2.88338 D29 -2.96632 -0.00225 0.00000 -0.00417 -0.00418 -2.97049 D30 0.65063 -0.00547 0.00000 0.01305 0.01312 0.66375 D31 -1.11301 -0.00739 0.00000 -0.01303 -0.01303 -1.12603 D32 -0.11799 0.00252 0.00000 0.02634 0.02625 -0.09174 D33 -2.78423 -0.00070 0.00000 0.04355 0.04355 -2.74068 D34 1.73532 -0.00262 0.00000 0.01747 0.01740 1.75272 D35 1.47603 0.00263 0.00000 -0.00530 -0.00525 1.47078 D36 -2.80036 0.00312 0.00000 -0.00084 -0.00076 -2.80112 D37 -0.62193 0.00499 0.00000 -0.01053 -0.01057 -0.63250 D38 -1.20923 -0.00166 0.00000 0.00664 0.00655 -1.20267 D39 0.79757 -0.00117 0.00000 0.01110 0.01104 0.80861 D40 2.97600 0.00069 0.00000 0.00141 0.00123 2.97723 D41 -2.99092 0.00217 0.00000 -0.01491 -0.01501 -3.00593 D42 -0.98413 0.00266 0.00000 -0.01045 -0.01052 -0.99465 D43 1.19431 0.00453 0.00000 -0.02014 -0.02033 1.17397 D44 0.99654 0.00043 0.00000 0.00708 0.00710 1.00364 D45 -1.25323 -0.00502 0.00000 -0.02161 -0.02182 -1.27505 D46 3.01792 -0.00216 0.00000 -0.00371 -0.00369 3.01423 D47 3.12426 0.00355 0.00000 0.01251 0.01253 3.13678 D48 0.87449 -0.00189 0.00000 -0.01618 -0.01639 0.85809 D49 -1.13755 0.00096 0.00000 0.00172 0.00174 -1.13581 D50 -1.13179 0.00381 0.00000 0.01545 0.01572 -1.11607 D51 2.90163 -0.00163 0.00000 -0.01324 -0.01320 2.88842 D52 0.88959 0.00122 0.00000 0.00466 0.00492 0.89451 D53 0.00041 0.00001 0.00000 0.00004 0.00005 0.00045 D54 -2.16166 -0.00193 0.00000 0.00545 0.00551 -2.15615 D55 2.07025 -0.00046 0.00000 0.01083 0.01086 2.08111 D56 -2.06910 0.00047 0.00000 -0.01078 -0.01081 -2.07991 D57 2.05202 -0.00147 0.00000 -0.00537 -0.00534 2.04668 D58 0.00075 0.00000 0.00000 0.00001 0.00001 0.00075 D59 2.16344 0.00190 0.00000 -0.00566 -0.00572 2.15772 D60 0.00138 -0.00003 0.00000 -0.00026 -0.00026 0.00112 D61 -2.04989 0.00144 0.00000 0.00512 0.00509 -2.04481 D62 -0.00027 0.00001 0.00000 0.00009 0.00009 -0.00018 D63 1.76928 -0.00304 0.00000 0.05708 0.05729 1.82657 D64 -1.95827 0.00208 0.00000 0.02344 0.02350 -1.93477 D65 -1.76951 0.00305 0.00000 -0.05698 -0.05719 -1.82671 D66 0.00003 0.00000 0.00000 0.00001 0.00000 0.00003 D67 2.55567 0.00512 0.00000 -0.03363 -0.03379 2.52188 D68 1.95811 -0.00208 0.00000 -0.02337 -0.02342 1.93469 D69 -2.55553 -0.00512 0.00000 0.03362 0.03377 -2.52175 D70 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D71 2.16491 -0.00672 0.00000 -0.02200 -0.02192 2.14298 D72 -2.47781 -0.00769 0.00000 0.00226 0.00210 -2.47571 D73 0.15797 0.00007 0.00000 -0.01363 -0.01359 0.14439 D74 -2.16574 0.00675 0.00000 0.02249 0.02241 -2.14334 D75 -0.15816 -0.00007 0.00000 0.01366 0.01362 -0.14454 D76 2.47783 0.00769 0.00000 -0.00231 -0.00214 2.47568 D77 -0.25082 -0.00075 0.00000 0.02120 0.02118 -0.22964 D78 1.83239 -0.00050 0.00000 0.00278 0.00280 1.83519 D79 -2.32723 0.00140 0.00000 0.03507 0.03506 -2.29217 D80 0.25088 0.00075 0.00000 -0.02121 -0.02119 0.22970 D81 -1.83230 0.00050 0.00000 -0.00279 -0.00281 -1.83510 D82 2.32729 -0.00140 0.00000 -0.03508 -0.03507 2.29222 Item Value Threshold Converged? Maximum Force 0.070323 0.000450 NO RMS Force 0.010644 0.000300 NO Maximum Displacement 0.125736 0.001800 NO RMS Displacement 0.029193 0.001200 NO Predicted change in Energy=-1.204347D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100405 -1.344550 0.055872 2 1 0 0.956451 -2.416853 -0.031794 3 6 0 2.029154 -0.714019 -0.731320 4 1 0 2.567883 -1.248037 -1.502451 5 6 0 2.029182 0.712816 -0.732159 6 1 0 2.568041 1.245944 -1.503819 7 6 0 1.100578 1.344432 0.054345 8 1 0 0.956905 2.416660 -0.034639 9 6 0 0.751526 0.771925 1.411951 10 1 0 1.501338 1.140925 2.125968 11 1 0 -0.214064 1.167460 1.747799 12 6 0 0.751073 -0.770367 1.412749 13 1 0 -0.215050 -1.165186 1.747899 14 1 0 1.500067 -1.139250 2.127651 15 6 0 -0.645816 -0.685576 -0.943694 16 1 0 -0.426550 -1.349001 -1.755168 17 6 0 -0.645518 0.684316 -0.944560 18 1 0 -0.426014 1.346709 -1.756797 19 8 0 -1.669993 -1.143165 -0.103261 20 8 0 -1.669384 1.143458 -0.104636 21 6 0 -2.435423 0.000590 0.269974 22 1 0 -3.383273 0.000490 -0.279118 23 1 0 -2.581799 0.001282 1.350213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085469 0.000000 3 C 1.371063 2.130650 0.000000 4 H 2.142703 2.475010 1.081687 0.000000 5 C 2.390894 3.381729 1.426836 2.174510 0.000000 6 H 3.361138 4.263820 2.174537 2.493981 1.081690 7 C 2.688982 3.765030 2.390971 3.361174 1.371069 8 H 3.765034 4.833514 3.381751 4.263769 2.130586 9 C 2.537741 3.506379 2.904130 3.984110 2.496618 10 H 3.259391 4.196501 3.447245 4.473263 2.937819 11 H 3.301612 4.169455 3.836407 4.913041 3.374765 12 C 1.514210 2.199954 2.496737 3.468048 2.904139 13 H 2.150709 2.471112 3.374393 4.279761 3.835903 14 H 2.119940 2.567292 2.938446 3.785459 3.447988 15 C 2.117231 2.529060 2.683538 3.310050 3.025866 16 H 2.368856 2.454184 2.735316 3.006774 3.365749 17 C 2.857518 3.607865 3.025670 3.790933 2.683272 18 H 3.585889 4.364773 3.365421 3.969990 2.734903 19 O 2.782263 2.919863 3.776548 4.464115 4.186177 20 O 3.726617 4.424492 4.185945 5.062368 3.776060 21 C 3.789106 4.176111 4.630951 5.452856 4.630792 22 H 4.693051 4.973723 5.478081 6.202550 5.477894 23 H 4.128585 4.502948 5.109337 6.018116 5.109178 6 7 8 9 10 6 H 0.000000 7 C 2.142666 0.000000 8 H 2.474838 1.085465 0.000000 9 C 3.467871 1.514165 2.199990 0.000000 10 H 3.784737 2.119822 2.567514 1.099181 0.000000 11 H 4.280103 2.151137 2.471589 1.096178 1.756792 12 C 3.984125 2.537674 3.506343 1.542292 2.173619 13 H 4.912515 3.301088 4.168997 2.190783 2.899495 14 H 4.474068 3.259887 4.197025 2.173736 2.280176 15 C 3.791224 2.857780 3.608180 3.102569 4.167637 16 H 3.970453 3.586229 4.365132 3.989591 4.997970 17 C 3.309857 2.117171 2.529176 2.740903 3.774337 18 H 3.006412 2.368697 2.454198 3.428986 4.339689 19 O 5.062641 3.726800 4.424664 3.439068 4.499319 20 O 4.463629 2.781790 2.919475 2.880777 3.876735 21 C 5.452696 3.788894 4.175892 3.472135 4.499241 22 H 6.202353 4.692792 4.973408 4.533364 5.562774 23 H 6.017934 4.128345 4.502698 3.421807 4.309593 11 12 13 14 15 11 H 0.000000 12 C 2.190644 0.000000 13 H 2.332646 1.096175 0.000000 14 H 2.898870 1.099160 1.756847 0.000000 15 C 3.296102 2.740677 2.767717 3.774095 0.000000 16 H 4.318392 3.428894 3.514256 4.339601 1.070842 17 C 2.769183 3.102172 3.294737 4.167422 1.369892 18 H 3.515572 3.989181 4.317061 4.997872 2.199916 19 O 3.299263 2.880768 2.354599 3.876373 1.401661 20 O 2.355854 3.438574 3.298000 4.498809 2.257670 21 C 2.912043 3.471897 2.910902 4.498698 2.268591 22 H 3.938794 4.533150 3.937668 5.562244 2.899313 23 H 2.669123 3.421606 2.668389 4.308928 3.079256 16 17 18 19 20 16 H 0.000000 17 C 2.199866 0.000000 18 H 2.695711 1.070830 0.000000 19 O 2.077815 2.257658 3.237459 0.000000 20 O 3.237475 1.401637 2.077720 2.286623 0.000000 21 C 3.155656 2.268553 3.155561 1.425960 1.425936 22 H 3.569602 2.899264 3.569485 2.067414 2.067422 23 H 4.013945 3.079237 4.013864 2.062458 2.062438 21 22 23 21 C 0.000000 22 H 1.095409 0.000000 23 H 1.090112 1.815787 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 -1.096112 1.344502 0.071472 2 1 0 -0.953238 2.416782 -0.018221 3 6 0 -2.033620 0.713602 -0.704966 4 1 0 -2.581044 1.247284 -1.470183 5 6 0 -2.033547 -0.713234 -0.705259 6 1 0 -2.581023 -1.246697 -1.470595 7 6 0 -1.096092 -1.344479 0.070975 8 1 0 -0.953346 -2.416731 -0.019211 9 6 0 -0.731813 -0.771426 1.424343 10 1 0 -1.473504 -1.140208 2.146903 11 1 0 0.237531 -1.166762 1.749443 12 6 0 -0.731470 0.770866 1.424546 13 1 0 0.238336 1.165884 1.748640 14 1 0 -1.472392 1.139968 2.147700 15 6 0 0.638790 0.685274 -0.947451 16 1 0 0.410344 1.348372 -1.756658 17 6 0 0.638589 -0.684618 -0.947790 18 1 0 0.410000 -1.347339 -1.757249 19 8 0 1.672334 1.143261 -0.118785 20 8 0 1.671888 -1.143362 -0.119278 21 6 0 2.442010 -0.000295 0.246240 22 1 0 3.383613 -0.000335 -0.313495 23 1 0 2.600546 -0.000561 1.324763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9573385 1.0951361 1.0167909 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.5169633637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000197 -0.005918 -0.000036 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.215308432092E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0001 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 -0.007784900 -0.009175496 0.016271329 2 1 -0.002946800 -0.003282034 0.000030919 3 6 0.006834840 0.024391444 -0.015175781 4 1 0.003825585 -0.000466718 -0.000081912 5 6 0.006864752 -0.024402456 -0.015141667 6 1 0.003821466 0.000460378 -0.000090493 7 6 -0.007788800 0.009190143 0.016247950 8 1 -0.002960797 0.003283685 0.000031834 9 6 0.001946007 -0.002755263 -0.005613776 10 1 0.003215186 0.001670714 0.004273633 11 1 -0.005803935 0.001066552 0.001748938 12 6 0.001946527 0.002702734 -0.005671582 13 1 -0.005817033 -0.001042930 0.001797173 14 1 0.003211156 -0.001657927 0.004274502 15 6 0.010176837 -0.031513656 -0.010271764 16 1 0.000985906 -0.006745843 0.000610608 17 6 0.010188023 0.031524594 -0.010295095 18 1 0.000992477 0.006740714 0.000586617 19 8 -0.000650389 -0.024615743 0.000160881 20 8 -0.000660903 0.024619029 0.000136966 21 6 -0.018840214 0.000006305 0.014371217 22 1 -0.003201988 -0.000001100 -0.003892062 23 1 0.002446997 0.000002874 0.005691563 ------------------------------------------------------------------- Cartesian Forces: Max 0.031524594 RMS 0.010210613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.038324809 RMS 0.005463178 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05775 0.00211 0.00290 0.00663 0.00780 Eigenvalues --- 0.01040 0.01224 0.01516 0.01760 0.02148 Eigenvalues --- 0.02433 0.02499 0.02551 0.02710 0.03042 Eigenvalues --- 0.03082 0.03184 0.03320 0.03450 0.03812 Eigenvalues --- 0.04699 0.04801 0.04807 0.05217 0.06178 Eigenvalues --- 0.06560 0.06594 0.06892 0.07112 0.07562 Eigenvalues --- 0.07993 0.09164 0.09554 0.09827 0.09951 Eigenvalues --- 0.10000 0.10505 0.12071 0.14855 0.22765 Eigenvalues --- 0.25202 0.25441 0.25801 0.26244 0.26631 Eigenvalues --- 0.26647 0.27003 0.27599 0.27650 0.28007 Eigenvalues --- 0.28166 0.28359 0.31927 0.34621 0.34773 Eigenvalues --- 0.34837 0.36889 0.37823 0.38199 0.49075 Eigenvalues --- 0.60911 0.66848 0.68844 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 R6 1 -0.58575 -0.58570 -0.14962 0.14962 -0.13216 D76 D72 D63 D65 R18 1 -0.13071 0.13070 0.12568 -0.12563 0.11085 RFO step: Lambda0=1.133346761D-03 Lambda=-1.16257555D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03120159 RMS(Int)= 0.00094424 Iteration 2 RMS(Cart)= 0.00113990 RMS(Int)= 0.00027865 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00027865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05124 0.00363 0.00000 0.00739 0.00739 2.05863 R2 2.59093 0.02245 0.00000 0.02939 0.02952 2.62045 R3 2.86144 0.00155 0.00000 -0.01012 -0.01016 2.85129 R4 4.00099 -0.00127 0.00000 0.05810 0.05805 4.05904 R5 2.04409 0.00219 0.00000 0.00704 0.00704 2.05113 R6 2.69633 -0.00985 0.00000 -0.03890 -0.03864 2.65769 R7 2.04410 0.00220 0.00000 0.00703 0.00703 2.05113 R8 2.59095 0.02246 0.00000 0.02939 0.02951 2.62045 R9 2.05123 0.00363 0.00000 0.00739 0.00739 2.05862 R10 2.86136 0.00155 0.00000 -0.01003 -0.01007 2.85129 R11 4.00087 -0.00127 0.00000 0.05810 0.05805 4.05893 R12 2.07715 0.00553 0.00000 0.01843 0.01843 2.09559 R13 2.07148 0.00603 0.00000 0.02161 0.02161 2.09309 R14 2.91451 0.00274 0.00000 -0.00286 -0.00296 2.91155 R15 2.07147 0.00605 0.00000 0.02165 0.02165 2.09312 R16 2.07711 0.00552 0.00000 0.01844 0.01844 2.09555 R17 2.02360 0.00392 0.00000 0.00353 0.00353 2.02713 R18 2.58872 0.03832 0.00000 0.04240 0.04252 2.63124 R19 2.64876 0.01401 0.00000 0.02070 0.02079 2.66955 R20 2.02358 0.00393 0.00000 0.00356 0.00356 2.02713 R21 2.64871 0.01403 0.00000 0.02074 0.02083 2.66954 R22 2.69467 0.02357 0.00000 0.03907 0.03885 2.73353 R23 2.69463 0.02358 0.00000 0.03910 0.03887 2.73350 R24 2.07002 0.00472 0.00000 0.00788 0.00788 2.07790 R25 2.06001 0.00531 0.00000 0.01124 0.01124 2.07125 A1 2.09182 0.00227 0.00000 0.01579 0.01520 2.10703 A2 2.00025 0.00013 0.00000 -0.00014 -0.00043 1.99982 A3 1.73145 -0.00223 0.00000 -0.01287 -0.01277 1.71868 A4 2.09022 -0.00191 0.00000 0.00706 0.00663 2.09685 A5 1.71580 -0.00083 0.00000 -0.03829 -0.03823 1.67757 A6 1.68581 0.00199 0.00000 0.00406 0.00422 1.69003 A7 2.11723 0.00098 0.00000 -0.00132 -0.00180 2.11543 A8 2.04906 0.00089 0.00000 0.01027 0.00986 2.05891 A9 2.08663 -0.00110 0.00000 0.00365 0.00320 2.08983 A10 2.08667 -0.00110 0.00000 0.00363 0.00318 2.08985 A11 2.04916 0.00087 0.00000 0.01016 0.00975 2.05890 A12 2.11715 0.00099 0.00000 -0.00124 -0.00171 2.11544 A13 2.09171 0.00228 0.00000 0.01590 0.01532 2.10703 A14 2.09010 -0.00191 0.00000 0.00706 0.00662 2.09673 A15 1.71559 -0.00082 0.00000 -0.03813 -0.03808 1.67751 A16 2.00036 0.00013 0.00000 -0.00021 -0.00050 1.99986 A17 1.73164 -0.00224 0.00000 -0.01307 -0.01297 1.71867 A18 1.68607 0.00199 0.00000 0.00405 0.00421 1.69028 A19 1.87365 0.00003 0.00000 0.00736 0.00739 1.88103 A20 1.91913 -0.00042 0.00000 -0.00080 -0.00073 1.91840 A21 1.95911 0.00208 0.00000 0.00864 0.00850 1.96761 A22 1.85536 0.00037 0.00000 -0.00276 -0.00281 1.85255 A23 1.91301 -0.00166 0.00000 -0.00216 -0.00224 1.91077 A24 1.93951 -0.00049 0.00000 -0.01030 -0.01023 1.92928 A25 1.95915 0.00206 0.00000 0.00859 0.00844 1.96759 A26 1.91849 -0.00039 0.00000 -0.00035 -0.00028 1.91821 A27 1.87377 0.00004 0.00000 0.00737 0.00740 1.88117 A28 1.93970 -0.00050 0.00000 -0.01049 -0.01042 1.92928 A29 1.91319 -0.00167 0.00000 -0.00226 -0.00234 1.91084 A30 1.85547 0.00036 0.00000 -0.00288 -0.00293 1.85254 A31 1.56685 0.00031 0.00000 -0.02368 -0.02345 1.54340 A32 1.88742 -0.00297 0.00000 -0.00559 -0.00566 1.88177 A33 1.79052 0.00079 0.00000 -0.02700 -0.02711 1.76342 A34 2.23828 0.00357 0.00000 0.04967 0.04944 2.28772 A35 1.98420 -0.00132 0.00000 -0.02113 -0.02229 1.96192 A36 1.90392 -0.00104 0.00000 0.00230 0.00199 1.90592 A37 1.88775 -0.00299 0.00000 -0.00585 -0.00592 1.88183 A38 1.56675 0.00032 0.00000 -0.02355 -0.02331 1.54343 A39 1.79013 0.00080 0.00000 -0.02675 -0.02686 1.76328 A40 2.23840 0.00357 0.00000 0.04956 0.04932 2.28772 A41 1.90396 -0.00105 0.00000 0.00227 0.00196 1.90592 A42 1.98410 -0.00131 0.00000 -0.02104 -0.02219 1.96191 A43 1.86221 -0.00028 0.00000 0.00427 0.00390 1.86611 A44 1.86221 -0.00028 0.00000 0.00427 0.00390 1.86611 A45 1.86057 0.00278 0.00000 0.00294 0.00232 1.86289 A46 1.91049 -0.00106 0.00000 -0.01452 -0.01456 1.89593 A47 1.90917 -0.00157 0.00000 -0.01046 -0.01024 1.89894 A48 1.91053 -0.00106 0.00000 -0.01453 -0.01457 1.89596 A49 1.90918 -0.00157 0.00000 -0.01047 -0.01025 1.89893 A50 1.96118 0.00249 0.00000 0.04483 0.04487 2.00604 D1 0.09189 -0.00186 0.00000 -0.06181 -0.06208 0.02980 D2 2.97037 0.00126 0.00000 -0.00758 -0.00787 2.96250 D3 2.74105 -0.00069 0.00000 -0.01008 -0.00992 2.73113 D4 -0.66366 0.00242 0.00000 0.04416 0.04430 -0.61936 D5 -1.75251 0.00063 0.00000 -0.02699 -0.02682 -1.77932 D6 1.12598 0.00374 0.00000 0.02725 0.02740 1.15337 D7 -2.97762 -0.00026 0.00000 0.01066 0.01054 -2.96708 D8 -0.80920 0.00028 0.00000 0.00296 0.00286 -0.80634 D9 1.20196 0.00053 0.00000 0.00341 0.00331 1.20527 D10 0.63185 -0.00199 0.00000 -0.04267 -0.04268 0.58916 D11 2.80027 -0.00145 0.00000 -0.05038 -0.05036 2.74991 D12 -1.47176 -0.00119 0.00000 -0.04992 -0.04991 -1.52167 D13 -1.17474 -0.00175 0.00000 -0.00180 -0.00180 -1.17653 D14 0.99369 -0.00121 0.00000 -0.00950 -0.00948 0.98421 D15 3.00484 -0.00096 0.00000 -0.00905 -0.00903 2.99582 D16 -0.85812 0.00111 0.00000 0.03097 0.03074 -0.82738 D17 -3.13664 -0.00209 0.00000 -0.01139 -0.01151 3.13503 D18 1.13595 -0.00009 0.00000 0.00087 0.00073 1.13669 D19 1.27515 0.00264 0.00000 0.03315 0.03333 1.30847 D20 -1.00337 -0.00056 0.00000 -0.00921 -0.00893 -1.01230 D21 -3.01397 0.00144 0.00000 0.00305 0.00332 -3.01065 D22 -2.88822 0.00096 0.00000 0.03284 0.03286 -2.85537 D23 1.11644 -0.00224 0.00000 -0.00953 -0.00940 1.10705 D24 -0.89415 -0.00024 0.00000 0.00274 0.00285 -0.89130 D25 -2.88343 -0.00338 0.00000 -0.05235 -0.05249 -2.93592 D26 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D27 -0.00015 0.00000 0.00000 0.00009 0.00009 -0.00006 D28 2.88338 0.00338 0.00000 0.05242 0.05256 2.93594 D29 -2.97049 -0.00126 0.00000 0.00762 0.00792 -2.96257 D30 0.66375 -0.00242 0.00000 -0.04413 -0.04427 0.61948 D31 -1.12603 -0.00375 0.00000 -0.02731 -0.02746 -1.15349 D32 -0.09174 0.00185 0.00000 0.06172 0.06200 -0.02974 D33 -2.74068 0.00069 0.00000 0.00996 0.00981 -2.73087 D34 1.75272 -0.00063 0.00000 0.02679 0.02662 1.77934 D35 1.47078 0.00120 0.00000 0.05001 0.05000 1.52078 D36 -2.80112 0.00143 0.00000 0.05037 0.05036 -2.75076 D37 -0.63250 0.00198 0.00000 0.04261 0.04262 -0.58988 D38 -1.20267 -0.00053 0.00000 -0.00340 -0.00329 -1.20597 D39 0.80861 -0.00029 0.00000 -0.00304 -0.00294 0.80567 D40 2.97723 0.00026 0.00000 -0.01080 -0.01067 2.96656 D41 -3.00593 0.00097 0.00000 0.00931 0.00929 -2.99664 D42 -0.99465 0.00120 0.00000 0.00967 0.00965 -0.98500 D43 1.17397 0.00175 0.00000 0.00191 0.00191 1.17589 D44 1.00364 0.00055 0.00000 0.00910 0.00881 1.01244 D45 -1.27505 -0.00264 0.00000 -0.03312 -0.03331 -1.30836 D46 3.01423 -0.00145 0.00000 -0.00319 -0.00346 3.01076 D47 3.13678 0.00209 0.00000 0.01138 0.01150 -3.13490 D48 0.85809 -0.00110 0.00000 -0.03084 -0.03061 0.82748 D49 -1.13581 0.00009 0.00000 -0.00091 -0.00077 -1.13658 D50 -1.11607 0.00223 0.00000 0.00939 0.00926 -1.10682 D51 2.88842 -0.00096 0.00000 -0.03283 -0.03286 2.85556 D52 0.89451 0.00023 0.00000 -0.00290 -0.00301 0.89150 D53 0.00045 0.00000 0.00000 0.00002 0.00002 0.00047 D54 -2.15615 -0.00063 0.00000 0.00200 0.00201 -2.15414 D55 2.08111 0.00025 0.00000 0.01322 0.01318 2.09429 D56 -2.07991 -0.00025 0.00000 -0.01328 -0.01323 -2.09314 D57 2.04668 -0.00088 0.00000 -0.01129 -0.01124 2.03544 D58 0.00075 0.00000 0.00000 -0.00007 -0.00007 0.00068 D59 2.15772 0.00061 0.00000 -0.00238 -0.00239 2.15533 D60 0.00112 -0.00002 0.00000 -0.00040 -0.00040 0.00072 D61 -2.04481 0.00087 0.00000 0.01082 0.01077 -2.03404 D62 -0.00018 0.00001 0.00000 0.00011 0.00011 -0.00007 D63 1.82657 -0.00030 0.00000 -0.01075 -0.01133 1.81524 D64 -1.93477 0.00106 0.00000 0.03302 0.03318 -1.90159 D65 -1.82671 0.00031 0.00000 0.01087 0.01145 -1.81526 D66 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D67 2.52188 0.00136 0.00000 0.04378 0.04452 2.56640 D68 1.93469 -0.00105 0.00000 -0.03295 -0.03311 1.90158 D69 -2.52175 -0.00136 0.00000 -0.04381 -0.04455 -2.56630 D70 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00006 D71 2.14298 -0.00387 0.00000 -0.05439 -0.05462 2.08837 D72 -2.47571 -0.00350 0.00000 -0.09908 -0.09806 -2.57377 D73 0.14439 -0.00046 0.00000 -0.03598 -0.03619 0.10820 D74 -2.14334 0.00388 0.00000 0.05464 0.05487 -2.08847 D75 -0.14454 0.00046 0.00000 0.03604 0.03625 -0.10829 D76 2.47568 0.00350 0.00000 0.09902 0.09800 2.57369 D77 -0.22964 0.00022 0.00000 0.05758 0.05783 -0.17181 D78 1.83519 -0.00003 0.00000 0.03434 0.03438 1.86957 D79 -2.29217 0.00135 0.00000 0.07385 0.07397 -2.21820 D80 0.22970 -0.00022 0.00000 -0.05761 -0.05785 0.17184 D81 -1.83510 0.00003 0.00000 -0.03437 -0.03441 -1.86951 D82 2.29222 -0.00135 0.00000 -0.07387 -0.07398 2.21824 Item Value Threshold Converged? Maximum Force 0.038325 0.000450 NO RMS Force 0.005463 0.000300 NO Maximum Displacement 0.215825 0.001800 NO RMS Displacement 0.031366 0.001200 NO Predicted change in Energy=-5.879888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104730 -1.353569 0.066556 2 1 0 0.949407 -2.428499 -0.017982 3 6 0 2.020082 -0.703828 -0.747602 4 1 0 2.581616 -1.242737 -1.504158 5 6 0 2.020181 0.702560 -0.748460 6 1 0 2.581828 1.240487 -1.505629 7 6 0 1.104974 1.353408 0.064980 8 1 0 0.949831 2.428262 -0.020798 9 6 0 0.736108 0.771088 1.407154 10 1 0 1.471374 1.141023 2.150304 11 1 0 -0.249636 1.160181 1.729213 12 6 0 0.735610 -0.769636 1.407958 13 1 0 -0.250631 -1.157771 1.729715 14 1 0 1.470099 -1.139345 2.151962 15 6 0 -0.646975 -0.696716 -0.988795 16 1 0 -0.409928 -1.402065 -1.761450 17 6 0 -0.646768 0.695674 -0.989642 18 1 0 -0.409544 1.400012 -1.763170 19 8 0 -1.669204 -1.160641 -0.131217 20 8 0 -1.668806 1.160959 -0.132577 21 6 0 -2.416369 0.000548 0.299830 22 1 0 -3.390673 0.000401 -0.209877 23 1 0 -2.467590 0.001206 1.394691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089379 0.000000 3 C 1.386682 2.157124 0.000000 4 H 2.158846 2.505765 1.085413 0.000000 5 C 2.393735 3.388758 1.406388 2.161127 0.000000 6 H 3.373827 4.282446 2.161139 2.483224 1.085412 7 C 2.706977 3.786014 2.393728 3.373817 1.386683 8 H 3.786010 4.856762 3.388756 4.282443 2.157125 9 C 2.539144 3.509111 2.909800 3.992133 2.510021 10 H 3.270997 4.208967 3.478852 4.502227 2.982662 11 H 3.304190 4.167615 3.841973 4.923890 3.391216 12 C 1.508836 2.197917 2.510107 3.480227 2.909917 13 H 2.154400 2.471697 3.391062 4.299625 3.841714 14 H 2.127981 2.577148 2.983224 3.822744 3.479605 15 C 2.147951 2.547545 2.677951 3.314745 3.021498 16 H 2.374479 2.437425 2.724037 3.006812 3.370612 17 C 2.895289 3.640378 3.021469 3.800609 2.677840 18 H 3.636362 4.421530 3.370550 3.999781 2.723901 19 O 2.787660 2.911599 3.768215 4.467793 4.179003 20 O 3.749001 4.444365 4.178945 5.071989 3.768031 21 C 3.779708 4.162898 4.612522 5.457104 4.612451 22 H 4.703010 4.977216 5.482824 6.236088 5.482740 23 H 4.044852 4.424362 5.022519 5.953587 5.022457 6 7 8 9 10 6 H 0.000000 7 C 2.158857 0.000000 8 H 2.505783 1.089375 0.000000 9 C 3.480132 1.508837 2.197943 0.000000 10 H 3.822152 2.127894 2.577339 1.108936 0.000000 11 H 4.299749 2.154524 2.471697 1.107613 1.771880 12 C 3.992255 2.539161 3.509101 1.540724 2.177853 13 H 4.923608 3.303790 4.167138 2.190478 2.902868 14 H 4.503056 3.271487 4.209440 2.177897 2.280369 15 C 3.800663 2.895302 3.640370 3.131763 4.209350 16 H 3.999891 3.636400 4.421563 4.009494 5.030747 17 C 3.314648 2.147892 2.547479 2.768152 3.813676 18 H 3.006673 2.374461 2.437428 3.429142 4.349736 19 O 5.072051 3.749000 4.444296 3.447273 4.512895 20 O 4.467604 2.787457 2.911324 2.882080 3.882354 21 C 5.457024 3.779582 4.162680 3.428996 4.454153 22 H 6.235989 4.702873 4.976971 4.498786 5.523674 23 H 5.953511 4.044724 4.424136 3.294929 4.169600 11 12 13 14 15 11 H 0.000000 12 C 2.190459 0.000000 13 H 2.317952 1.107631 0.000000 14 H 2.902417 1.108919 1.771875 0.000000 15 C 3.315647 2.767902 2.785671 3.813434 0.000000 16 H 4.333073 3.428902 3.503326 4.349519 1.072708 17 C 2.786692 3.131547 3.314678 4.209287 1.392390 18 H 3.504258 4.009339 4.332176 5.030870 2.247732 19 O 3.295844 2.881852 2.339963 3.881827 1.412664 20 O 2.341005 3.446978 3.294823 4.512565 2.286527 21 C 2.842994 3.428717 2.841953 4.453581 2.297279 22 H 3.869273 4.498506 3.868236 5.523080 2.936080 23 H 2.524767 3.294672 2.523960 4.168898 3.079406 16 17 18 19 20 16 H 0.000000 17 C 2.247729 0.000000 18 H 2.802077 1.072712 0.000000 19 O 2.074059 2.286521 3.287394 0.000000 20 O 3.287414 1.412662 2.074059 2.321601 0.000000 21 C 3.200313 2.297266 3.200284 1.446519 1.446506 22 H 3.641309 2.936062 3.641258 2.077899 2.077907 23 H 4.020493 3.079404 4.020485 2.077427 2.077410 21 22 23 21 C 0.000000 22 H 1.099577 0.000000 23 H 1.096059 1.851141 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 -1.101391 1.353509 0.093863 2 1 0 -0.947324 2.428406 0.006657 3 6 0 -2.027378 0.703201 -0.707719 4 1 0 -2.598950 1.241615 -1.457077 5 6 0 -2.027328 -0.703187 -0.707766 6 1 0 -2.598899 -1.241609 -1.457117 7 6 0 -1.101348 -1.353469 0.093847 8 1 0 -0.947233 -2.428356 0.006639 9 6 0 -0.714794 -0.770336 1.430680 10 1 0 -1.440104 -1.139920 2.183722 11 1 0 0.275175 -1.159139 1.739871 12 6 0 -0.714460 0.770388 1.430591 13 1 0 0.275913 1.158813 1.739028 14 1 0 -1.439068 1.140448 2.184051 15 6 0 0.636249 0.696233 -0.984231 16 1 0 0.388904 1.401111 -1.754082 17 6 0 0.636189 -0.696157 -0.984275 18 1 0 0.388815 -1.400966 -1.754185 19 8 0 1.669701 1.160761 -0.140542 20 8 0 1.669548 -1.160840 -0.140562 21 6 0 2.422644 -0.000100 0.281234 22 1 0 3.390108 -0.000144 -0.241340 23 1 0 2.488370 -0.000121 1.375320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9190807 1.0951544 1.0182753 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4639551865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000103 -0.001846 -0.000016 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.425568336891E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9999 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 0.001655934 -0.001956928 0.003810059 2 1 -0.000712965 -0.000117036 -0.000517432 3 6 -0.000828341 -0.001467903 -0.002941619 4 1 0.001019837 -0.000496829 0.000600967 5 6 -0.000815752 0.001462773 -0.002939635 6 1 0.001016078 0.000496132 0.000597132 7 6 0.001654109 0.001959128 0.003805511 8 1 -0.000716273 0.000116993 -0.000516386 9 6 0.000442354 -0.000210420 -0.001012129 10 1 0.000015903 0.000387804 0.000563299 11 1 -0.000656647 0.000034053 0.000120208 12 6 0.000435586 0.000203844 -0.001023303 13 1 -0.000653879 -0.000032107 0.000135002 14 1 0.000019888 -0.000384209 0.000560609 15 6 0.000842692 -0.004778818 -0.002089437 16 1 0.000400803 -0.001551298 0.001063586 17 6 0.000849523 0.004782821 -0.002082391 18 1 0.000401137 0.001550971 0.001061155 19 8 -0.000827564 -0.004811429 -0.002342769 20 8 -0.000829928 0.004810263 -0.002349861 21 6 -0.003590022 0.000001838 0.005272860 22 1 -0.000420559 0.000000244 -0.000336520 23 1 0.001298086 0.000000116 0.000561093 ------------------------------------------------------------------- Cartesian Forces: Max 0.005272860 RMS 0.001861934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007084065 RMS 0.000991084 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05788 0.00211 0.00290 0.00664 0.00780 Eigenvalues --- 0.01040 0.01223 0.01516 0.01767 0.02147 Eigenvalues --- 0.02482 0.02549 0.02611 0.02708 0.03042 Eigenvalues --- 0.03082 0.03238 0.03328 0.03450 0.03811 Eigenvalues --- 0.04696 0.04799 0.04805 0.05433 0.06138 Eigenvalues --- 0.06559 0.06603 0.06930 0.07111 0.07559 Eigenvalues --- 0.07988 0.09163 0.09549 0.09825 0.09907 Eigenvalues --- 0.09977 0.10487 0.12058 0.14845 0.22744 Eigenvalues --- 0.25143 0.25441 0.25807 0.26252 0.26636 Eigenvalues --- 0.26647 0.27026 0.27602 0.27647 0.28004 Eigenvalues --- 0.28174 0.28359 0.32003 0.34602 0.34825 Eigenvalues --- 0.34867 0.36857 0.37792 0.38196 0.48987 Eigenvalues --- 0.60900 0.66233 0.67247 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D76 1 0.58261 0.58258 0.15412 -0.15412 0.13813 D72 R6 D63 D65 R18 1 -0.13812 0.13170 -0.12621 0.12619 -0.10621 RFO step: Lambda0=4.861638087D-05 Lambda=-1.41660319D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02850281 RMS(Int)= 0.00097869 Iteration 2 RMS(Cart)= 0.00112924 RMS(Int)= 0.00033384 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00033384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05863 0.00026 0.00000 0.00086 0.00086 2.05949 R2 2.62045 0.00221 0.00000 0.01089 0.01098 2.63143 R3 2.85129 0.00008 0.00000 -0.00199 -0.00204 2.84925 R4 4.05904 0.00099 0.00000 -0.02827 -0.02830 4.03074 R5 2.05113 0.00036 0.00000 -0.00066 -0.00066 2.05048 R6 2.65769 0.00347 0.00000 0.00521 0.00541 2.66310 R7 2.05113 0.00036 0.00000 -0.00065 -0.00065 2.05048 R8 2.62045 0.00221 0.00000 0.01090 0.01100 2.63145 R9 2.05862 0.00026 0.00000 0.00087 0.00087 2.05949 R10 2.85129 0.00008 0.00000 -0.00198 -0.00203 2.84926 R11 4.05893 0.00098 0.00000 -0.02848 -0.02850 4.03043 R12 2.09559 0.00052 0.00000 0.00195 0.00195 2.09753 R13 2.09309 0.00063 0.00000 0.00292 0.00292 2.09601 R14 2.91155 0.00106 0.00000 -0.00001 -0.00013 2.91142 R15 2.09312 0.00063 0.00000 0.00290 0.00290 2.09602 R16 2.09555 0.00052 0.00000 0.00197 0.00197 2.09752 R17 2.02713 0.00034 0.00000 0.00144 0.00144 2.02856 R18 2.63124 0.00708 0.00000 0.01979 0.01980 2.65104 R19 2.66955 0.00216 0.00000 0.00025 0.00028 2.66983 R20 2.02713 0.00034 0.00000 0.00144 0.00144 2.02857 R21 2.66954 0.00216 0.00000 0.00026 0.00029 2.66984 R22 2.73353 0.00456 0.00000 0.01271 0.01263 2.74616 R23 2.73350 0.00456 0.00000 0.01273 0.01265 2.74615 R24 2.07790 0.00053 0.00000 -0.00123 -0.00123 2.07667 R25 2.07125 0.00050 0.00000 0.00203 0.00203 2.07328 A1 2.10703 0.00013 0.00000 -0.00223 -0.00217 2.10485 A2 1.99982 0.00025 0.00000 0.00289 0.00283 2.00265 A3 1.71868 -0.00041 0.00000 -0.00576 -0.00576 1.71292 A4 2.09685 -0.00016 0.00000 0.00092 0.00092 2.09777 A5 1.67757 -0.00006 0.00000 -0.00040 -0.00049 1.67708 A6 1.69003 -0.00005 0.00000 0.00242 0.00251 1.69253 A7 2.11543 -0.00004 0.00000 -0.00003 -0.00016 2.11527 A8 2.05891 -0.00021 0.00000 -0.00278 -0.00282 2.05609 A9 2.08983 0.00040 0.00000 0.00749 0.00738 2.09721 A10 2.08985 0.00040 0.00000 0.00748 0.00737 2.09722 A11 2.05890 -0.00021 0.00000 -0.00278 -0.00282 2.05608 A12 2.11544 -0.00004 0.00000 -0.00004 -0.00017 2.11527 A13 2.10703 0.00013 0.00000 -0.00223 -0.00217 2.10487 A14 2.09673 -0.00016 0.00000 0.00098 0.00097 2.09770 A15 1.67751 -0.00006 0.00000 -0.00033 -0.00041 1.67710 A16 1.99986 0.00025 0.00000 0.00285 0.00278 2.00264 A17 1.71867 -0.00041 0.00000 -0.00575 -0.00575 1.71291 A18 1.69028 -0.00005 0.00000 0.00230 0.00239 1.69267 A19 1.88103 -0.00006 0.00000 0.00329 0.00327 1.88430 A20 1.91840 -0.00023 0.00000 -0.00138 -0.00139 1.91701 A21 1.96761 0.00066 0.00000 0.00077 0.00081 1.96842 A22 1.85255 0.00002 0.00000 -0.00407 -0.00406 1.84848 A23 1.91077 -0.00023 0.00000 0.00244 0.00245 1.91321 A24 1.92928 -0.00019 0.00000 -0.00120 -0.00124 1.92804 A25 1.96759 0.00065 0.00000 0.00079 0.00083 1.96842 A26 1.91821 -0.00022 0.00000 -0.00126 -0.00127 1.91694 A27 1.88117 -0.00006 0.00000 0.00322 0.00320 1.88437 A28 1.92928 -0.00020 0.00000 -0.00121 -0.00125 1.92804 A29 1.91084 -0.00023 0.00000 0.00239 0.00240 1.91324 A30 1.85254 0.00002 0.00000 -0.00409 -0.00408 1.84846 A31 1.54340 -0.00026 0.00000 -0.00549 -0.00551 1.53789 A32 1.88177 -0.00040 0.00000 -0.00001 -0.00001 1.88176 A33 1.76342 0.00013 0.00000 0.01884 0.01918 1.78259 A34 2.28772 0.00102 0.00000 0.00779 0.00792 2.29564 A35 1.96192 -0.00053 0.00000 -0.01576 -0.01539 1.94652 A36 1.90592 -0.00019 0.00000 0.00155 0.00091 1.90683 A37 1.88183 -0.00040 0.00000 0.00005 0.00005 1.88189 A38 1.54343 -0.00026 0.00000 -0.00550 -0.00552 1.53792 A39 1.76328 0.00013 0.00000 0.01889 0.01923 1.78251 A40 2.28772 0.00102 0.00000 0.00775 0.00788 2.29560 A41 1.90592 -0.00019 0.00000 0.00156 0.00092 1.90685 A42 1.96191 -0.00053 0.00000 -0.01579 -0.01542 1.94649 A43 1.86611 0.00021 0.00000 0.00790 0.00563 1.87174 A44 1.86611 0.00021 0.00000 0.00789 0.00561 1.87172 A45 1.86289 0.00014 0.00000 0.00454 0.00264 1.86553 A46 1.89593 -0.00027 0.00000 -0.00580 -0.00535 1.89058 A47 1.89894 -0.00017 0.00000 -0.00399 -0.00357 1.89537 A48 1.89596 -0.00027 0.00000 -0.00582 -0.00537 1.89059 A49 1.89893 -0.00017 0.00000 -0.00399 -0.00356 1.89537 A50 2.00604 0.00071 0.00000 0.01456 0.01454 2.02058 D1 0.02980 -0.00080 0.00000 -0.03269 -0.03267 -0.00286 D2 2.96250 0.00009 0.00000 -0.00644 -0.00641 2.95608 D3 2.73113 -0.00018 0.00000 -0.02783 -0.02782 2.70331 D4 -0.61936 0.00072 0.00000 -0.00158 -0.00157 -0.62093 D5 -1.77932 -0.00031 0.00000 -0.02501 -0.02496 -1.80428 D6 1.15337 0.00059 0.00000 0.00124 0.00129 1.15466 D7 -2.96708 0.00015 0.00000 0.00626 0.00630 -2.96078 D8 -0.80634 0.00020 0.00000 0.00432 0.00433 -0.80201 D9 1.20527 0.00007 0.00000 0.00058 0.00059 1.20585 D10 0.58916 -0.00042 0.00000 0.00288 0.00291 0.59207 D11 2.74991 -0.00037 0.00000 0.00094 0.00093 2.75084 D12 -1.52167 -0.00049 0.00000 -0.00280 -0.00281 -1.52448 D13 -1.17653 -0.00028 0.00000 0.00165 0.00172 -1.17482 D14 0.98421 -0.00023 0.00000 -0.00030 -0.00026 0.98395 D15 2.99582 -0.00035 0.00000 -0.00403 -0.00400 2.99181 D16 -0.82738 0.00048 0.00000 0.00660 0.00659 -0.82078 D17 3.13503 -0.00041 0.00000 0.00044 0.00030 3.13533 D18 1.13669 -0.00011 0.00000 -0.00961 -0.00932 1.12737 D19 1.30847 0.00050 0.00000 0.00291 0.00297 1.31144 D20 -1.01230 -0.00039 0.00000 -0.00325 -0.00333 -1.01563 D21 -3.01065 -0.00009 0.00000 -0.01330 -0.01294 -3.02359 D22 -2.85537 0.00031 0.00000 0.00426 0.00431 -2.85105 D23 1.10705 -0.00058 0.00000 -0.00190 -0.00198 1.10506 D24 -0.89130 -0.00028 0.00000 -0.01195 -0.01160 -0.90290 D25 -2.93592 -0.00083 0.00000 -0.02492 -0.02502 -2.96095 D26 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D27 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D28 2.93594 0.00083 0.00000 0.02485 0.02495 2.96089 D29 -2.96257 -0.00009 0.00000 0.00648 0.00645 -2.95612 D30 0.61948 -0.00072 0.00000 0.00159 0.00159 0.62107 D31 -1.15349 -0.00059 0.00000 -0.00114 -0.00120 -1.15469 D32 -0.02974 0.00080 0.00000 0.03261 0.03258 0.00284 D33 -2.73087 0.00017 0.00000 0.02771 0.02771 -2.70316 D34 1.77934 0.00030 0.00000 0.02498 0.02493 1.80427 D35 1.52078 0.00049 0.00000 0.00328 0.00329 1.52408 D36 -2.75076 0.00037 0.00000 -0.00047 -0.00046 -2.75122 D37 -0.58988 0.00042 0.00000 -0.00250 -0.00252 -0.59240 D38 -1.20597 -0.00007 0.00000 -0.00014 -0.00014 -1.20611 D39 0.80567 -0.00020 0.00000 -0.00388 -0.00389 0.80178 D40 2.96656 -0.00015 0.00000 -0.00592 -0.00596 2.96060 D41 -2.99664 0.00036 0.00000 0.00454 0.00451 -2.99213 D42 -0.98500 0.00023 0.00000 0.00079 0.00076 -0.98424 D43 1.17589 0.00028 0.00000 -0.00124 -0.00131 1.17458 D44 1.01244 0.00039 0.00000 0.00318 0.00326 1.01570 D45 -1.30836 -0.00050 0.00000 -0.00295 -0.00301 -1.31137 D46 3.01076 0.00009 0.00000 0.01329 0.01293 3.02370 D47 -3.13490 0.00041 0.00000 -0.00048 -0.00034 -3.13524 D48 0.82748 -0.00048 0.00000 -0.00661 -0.00660 0.82088 D49 -1.13658 0.00011 0.00000 0.00963 0.00934 -1.12724 D50 -1.10682 0.00058 0.00000 0.00179 0.00187 -1.10494 D51 2.85556 -0.00031 0.00000 -0.00434 -0.00440 2.85117 D52 0.89150 0.00028 0.00000 0.01190 0.01155 0.90305 D53 0.00047 0.00000 0.00000 -0.00027 -0.00027 0.00020 D54 -2.15414 -0.00004 0.00000 0.00171 0.00173 -2.15241 D55 2.09429 0.00019 0.00000 0.00597 0.00599 2.10028 D56 -2.09314 -0.00019 0.00000 -0.00661 -0.00663 -2.09977 D57 2.03544 -0.00023 0.00000 -0.00463 -0.00464 2.03080 D58 0.00068 0.00000 0.00000 -0.00037 -0.00037 0.00030 D59 2.15533 0.00003 0.00000 -0.00241 -0.00242 2.15291 D60 0.00072 -0.00001 0.00000 -0.00043 -0.00043 0.00029 D61 -2.03404 0.00022 0.00000 0.00383 0.00383 -2.03020 D62 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D63 1.81524 -0.00021 0.00000 -0.00357 -0.00354 1.81170 D64 -1.90159 0.00013 0.00000 -0.02252 -0.02268 -1.92427 D65 -1.81526 0.00021 0.00000 0.00365 0.00362 -1.81164 D66 0.00004 0.00000 0.00000 0.00006 0.00006 0.00010 D67 2.56640 0.00035 0.00000 -0.01890 -0.01908 2.54732 D68 1.90158 -0.00013 0.00000 0.02248 0.02263 1.92421 D69 -2.56630 -0.00035 0.00000 0.01889 0.01907 -2.54723 D70 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D71 2.08837 -0.00099 0.00000 -0.06144 -0.06146 2.02691 D72 -2.57377 -0.00135 0.00000 -0.06294 -0.06305 -2.63682 D73 0.10820 -0.00053 0.00000 -0.07074 -0.07083 0.03737 D74 -2.08847 0.00099 0.00000 0.06146 0.06147 -2.02700 D75 -0.10829 0.00053 0.00000 0.07085 0.07094 -0.03735 D76 2.57369 0.00135 0.00000 0.06295 0.06306 2.63674 D77 -0.17181 0.00082 0.00000 0.11260 0.11257 -0.05924 D78 1.86957 0.00044 0.00000 0.10524 0.10496 1.97453 D79 -2.21820 0.00103 0.00000 0.11690 0.11716 -2.10104 D80 0.17184 -0.00082 0.00000 -0.11264 -0.11261 0.05924 D81 -1.86951 -0.00044 0.00000 -0.10529 -0.10502 -1.97453 D82 2.21824 -0.00103 0.00000 -0.11694 -0.11721 2.10103 Item Value Threshold Converged? Maximum Force 0.007084 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.222829 0.001800 NO RMS Displacement 0.028443 0.001200 NO Predicted change in Energy=-7.645515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093485 -1.354291 0.063217 2 1 0 0.933650 -2.428630 -0.026174 3 6 0 2.019109 -0.705304 -0.749846 4 1 0 2.601317 -1.250966 -1.485139 5 6 0 2.019259 0.703945 -0.750663 6 1 0 2.601603 1.248640 -1.486564 7 6 0 1.093742 1.354062 0.061635 8 1 0 0.934142 2.428336 -0.028966 9 6 0 0.718561 0.771026 1.400537 10 1 0 1.445284 1.143988 2.152069 11 1 0 -0.271369 1.159257 1.716049 12 6 0 0.718261 -0.769630 1.401393 13 1 0 -0.271922 -1.157129 1.717046 14 1 0 1.444597 -1.142069 2.153547 15 6 0 -0.637342 -0.701928 -0.998975 16 1 0 -0.392762 -1.414137 -1.764007 17 6 0 -0.637077 0.700942 -0.999767 18 1 0 -0.392294 1.412165 -1.765660 19 8 0 -1.685284 -1.167129 -0.173479 20 8 0 -1.684852 1.167496 -0.174814 21 6 0 -2.395917 0.000601 0.319684 22 1 0 -3.404802 0.000535 -0.115962 23 1 0 -2.349674 0.001224 1.415843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089836 0.000000 3 C 1.392493 2.161429 0.000000 4 H 2.163710 2.509299 1.085066 0.000000 5 C 2.399124 3.393591 1.409249 2.167931 0.000000 6 H 3.384005 4.293846 2.167936 2.499606 1.085065 7 C 2.708353 3.787096 2.399123 3.384001 1.392502 8 H 3.787103 4.856966 3.393599 4.293853 2.161446 9 C 2.538890 3.509923 2.914639 3.995040 2.514752 10 H 3.275433 4.215461 3.488591 4.505719 2.991478 11 H 3.303423 4.166575 3.847534 4.930426 3.396904 12 C 1.507758 2.199231 2.514790 3.479892 2.914681 13 H 2.153684 2.471625 3.396840 4.303288 3.847427 14 H 2.130211 2.582148 2.991742 3.819672 3.488903 15 C 2.132977 2.529003 2.668110 3.320649 3.015903 16 H 2.356111 2.410109 2.710736 3.011461 3.366153 17 C 2.889422 3.634458 3.015844 3.812181 2.667993 18 H 3.633952 4.419914 3.366068 4.016549 2.710606 19 O 2.795105 2.910652 3.777302 4.483573 4.190191 20 O 3.759684 4.450929 4.190152 5.092853 3.777158 21 C 3.751990 4.136036 4.597244 5.458585 4.597186 22 H 4.701302 4.973034 5.506254 6.286046 5.506185 23 H 3.939842 4.331722 4.927033 5.873328 4.926981 6 7 8 9 10 6 H 0.000000 7 C 2.163719 0.000000 8 H 2.509322 1.089837 0.000000 9 C 3.479844 1.507763 2.199235 0.000000 10 H 3.819382 2.130170 2.582194 1.109967 0.000000 11 H 4.303334 2.153732 2.471618 1.109159 1.771226 12 C 3.995083 2.538898 3.509917 1.540656 2.180370 13 H 4.930313 3.303256 4.166378 2.190665 2.903994 14 H 4.506058 3.275647 4.215652 2.180386 2.286058 15 C 3.812247 2.889402 3.634424 3.125016 4.204024 16 H 4.016662 3.633949 4.419914 4.003038 5.025740 17 C 3.320541 2.132810 2.528849 2.757559 3.803497 18 H 3.011321 2.355990 2.410009 3.416119 4.335575 19 O 5.092890 3.759610 4.450803 3.465897 4.533199 20 O 4.483411 2.794871 2.910347 2.900917 3.900345 21 C 5.458511 3.751822 4.135789 3.385524 4.406789 22 H 6.285954 4.701115 4.972748 4.460443 5.474923 23 H 5.873258 3.939691 4.331489 3.163368 4.031085 11 12 13 14 15 11 H 0.000000 12 C 2.190658 0.000000 13 H 2.316387 1.109168 0.000000 14 H 2.903799 1.109960 1.771214 0.000000 15 C 3.311994 2.757536 2.778040 3.803497 0.000000 16 H 4.329883 3.416067 3.492618 4.335567 1.073469 17 C 2.778391 3.124915 3.311622 4.203980 1.402870 18 H 3.492976 4.002972 4.329550 5.025780 2.262133 19 O 3.313842 2.900906 2.360461 3.900235 1.412812 20 O 2.360798 3.465810 3.313516 4.533080 2.295924 21 C 2.793927 3.385477 2.793621 4.406620 2.307595 22 H 3.810159 4.460400 3.809862 5.474750 2.988646 23 H 2.398024 3.163329 2.397824 4.030858 3.042671 16 17 18 19 20 16 H 0.000000 17 C 2.262147 0.000000 18 H 2.826302 1.073475 0.000000 19 O 2.064317 2.295905 3.295393 0.000000 20 O 3.295430 1.412817 2.064306 2.334625 0.000000 21 C 3.218056 2.307584 3.218023 1.453204 1.453198 22 H 3.713454 2.988643 3.713409 2.079301 2.079300 23 H 3.993018 3.042657 3.993000 2.081443 2.081434 21 22 23 21 C 0.000000 22 H 1.098925 0.000000 23 H 1.097134 1.860033 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 -1.094076 1.354181 0.099064 2 1 0 -0.935607 2.428492 0.006940 3 6 0 -2.030241 0.704572 -0.701336 4 1 0 -2.622184 1.249711 -1.429206 5 6 0 -2.030174 -0.704677 -0.701322 6 1 0 -2.622087 -1.249895 -1.429156 7 6 0 -1.093918 -1.354171 0.099080 8 1 0 -0.935354 -2.428474 0.007014 9 6 0 -0.701203 -0.770287 1.432574 10 1 0 -1.417889 -1.142917 2.193845 11 1 0 0.292865 -1.158181 1.735228 12 6 0 -0.701140 0.770369 1.432518 13 1 0 0.293058 1.158206 1.734854 14 1 0 -1.417551 1.143140 2.193969 15 6 0 0.622694 0.701457 -0.985482 16 1 0 0.367929 1.413176 -1.747640 17 6 0 0.622645 -0.701413 -0.985445 18 1 0 0.367895 -1.413126 -1.747624 19 8 0 1.681359 1.167306 -0.174155 20 8 0 1.681285 -1.167319 -0.174110 21 6 0 2.398623 -0.000024 0.310278 22 1 0 3.401674 -0.000060 -0.138637 23 1 0 2.366843 -0.000006 1.406952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097108 1.0978645 1.0196838 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3766746712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000010 -0.001816 -0.000018 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.521279868713E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9999 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 -0.002372157 0.000526870 -0.000590487 2 1 0.000135278 0.000013254 0.000002694 3 6 -0.000279578 0.005449490 -0.000673282 4 1 0.000311964 0.000051567 0.000398228 5 6 -0.000278561 -0.005449278 -0.000668186 6 1 0.000310697 -0.000051654 0.000397225 7 6 -0.002370909 -0.000530966 -0.000589034 8 1 0.000135694 -0.000013407 0.000002334 9 6 0.000505879 0.000151584 0.000327287 10 1 -0.000126551 -0.000023132 0.000075375 11 1 0.000093238 -0.000028775 -0.000005808 12 6 0.000500319 -0.000153908 0.000323862 13 1 0.000094442 0.000029585 -0.000001533 14 1 -0.000123640 0.000024103 0.000073206 15 6 0.002894768 -0.001535637 0.000989264 16 1 -0.000454564 -0.000050854 -0.000254071 17 6 0.002897509 0.001545947 0.000985324 18 1 -0.000456546 0.000049803 -0.000257444 19 8 -0.001315013 0.000984814 -0.001011344 20 8 -0.001318563 -0.000989515 -0.001011066 21 6 0.000786137 0.000000842 0.001563357 22 1 0.000067201 -0.000000090 0.000117963 23 1 0.000362954 -0.000000644 -0.000193865 ------------------------------------------------------------------- Cartesian Forces: Max 0.005449490 RMS 0.001257249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004623162 RMS 0.000495197 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06214 0.00211 0.00290 0.00571 0.00780 Eigenvalues --- 0.01040 0.01226 0.01516 0.01777 0.02146 Eigenvalues --- 0.02479 0.02548 0.02564 0.02707 0.03042 Eigenvalues --- 0.03082 0.03242 0.03325 0.03450 0.03812 Eigenvalues --- 0.04696 0.04800 0.04804 0.05379 0.06127 Eigenvalues --- 0.06559 0.06599 0.06930 0.07111 0.07553 Eigenvalues --- 0.07987 0.09163 0.09548 0.09821 0.09874 Eigenvalues --- 0.09957 0.10479 0.12042 0.14838 0.22713 Eigenvalues --- 0.25133 0.25441 0.25787 0.26247 0.26635 Eigenvalues --- 0.26647 0.27021 0.27600 0.27636 0.27998 Eigenvalues --- 0.28166 0.28359 0.31972 0.34496 0.34793 Eigenvalues --- 0.34808 0.36825 0.37658 0.38192 0.48906 Eigenvalues --- 0.60897 0.66233 0.67251 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 R6 1 0.58114 0.58107 0.15699 -0.15699 0.14009 D63 D65 R18 D3 D33 1 -0.12198 0.12192 -0.10975 0.10795 -0.10793 RFO step: Lambda0=2.162177841D-04 Lambda=-3.30924516D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01864040 RMS(Int)= 0.00040125 Iteration 2 RMS(Cart)= 0.00049953 RMS(Int)= 0.00009981 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05949 -0.00003 0.00000 -0.00078 -0.00078 2.05871 R2 2.63143 0.00059 0.00000 -0.00332 -0.00328 2.62815 R3 2.84925 0.00003 0.00000 -0.00128 -0.00130 2.84795 R4 4.03074 -0.00191 0.00000 0.04257 0.04256 4.07331 R5 2.05048 -0.00013 0.00000 0.00082 0.00082 2.05130 R6 2.66310 -0.00462 0.00000 -0.00777 -0.00769 2.65540 R7 2.05048 -0.00013 0.00000 0.00082 0.00082 2.05129 R8 2.63145 0.00059 0.00000 -0.00332 -0.00328 2.62816 R9 2.05949 -0.00003 0.00000 -0.00078 -0.00078 2.05871 R10 2.84926 0.00003 0.00000 -0.00128 -0.00130 2.84796 R11 4.03043 -0.00191 0.00000 0.04255 0.04255 4.07297 R12 2.09753 -0.00004 0.00000 0.00004 0.00004 2.09757 R13 2.09601 -0.00009 0.00000 -0.00085 -0.00085 2.09515 R14 2.91142 -0.00043 0.00000 0.00047 0.00042 2.91184 R15 2.09602 -0.00010 0.00000 -0.00086 -0.00086 2.09516 R16 2.09752 -0.00004 0.00000 0.00004 0.00004 2.09756 R17 2.02856 0.00011 0.00000 -0.00080 -0.00080 2.02776 R18 2.65104 0.00012 0.00000 -0.00304 -0.00304 2.64800 R19 2.66983 0.00018 0.00000 -0.00214 -0.00214 2.66769 R20 2.02857 0.00011 0.00000 -0.00080 -0.00080 2.02777 R21 2.66984 0.00018 0.00000 -0.00213 -0.00213 2.66771 R22 2.74616 -0.00037 0.00000 -0.00039 -0.00040 2.74575 R23 2.74615 -0.00037 0.00000 -0.00039 -0.00040 2.74574 R24 2.07667 -0.00011 0.00000 -0.00045 -0.00045 2.07622 R25 2.07328 -0.00018 0.00000 -0.00023 -0.00023 2.07305 A1 2.10485 0.00026 0.00000 0.00172 0.00173 2.10658 A2 2.00265 -0.00017 0.00000 0.00114 0.00110 2.00375 A3 1.71292 -0.00004 0.00000 -0.00240 -0.00240 1.71052 A4 2.09777 -0.00017 0.00000 0.00167 0.00164 2.09941 A5 1.67708 -0.00046 0.00000 -0.00782 -0.00786 1.66922 A6 1.69253 0.00073 0.00000 -0.00042 -0.00038 1.69216 A7 2.11527 -0.00014 0.00000 -0.00173 -0.00172 2.11355 A8 2.05609 0.00042 0.00000 0.00350 0.00347 2.05956 A9 2.09721 -0.00024 0.00000 -0.00087 -0.00086 2.09635 A10 2.09722 -0.00024 0.00000 -0.00087 -0.00086 2.09636 A11 2.05608 0.00042 0.00000 0.00348 0.00345 2.05953 A12 2.11527 -0.00014 0.00000 -0.00171 -0.00171 2.11356 A13 2.10487 0.00026 0.00000 0.00172 0.00172 2.10659 A14 2.09770 -0.00017 0.00000 0.00166 0.00163 2.09933 A15 1.67710 -0.00046 0.00000 -0.00782 -0.00785 1.66925 A16 2.00264 -0.00017 0.00000 0.00115 0.00111 2.00376 A17 1.71291 -0.00004 0.00000 -0.00245 -0.00244 1.71047 A18 1.69267 0.00073 0.00000 -0.00036 -0.00032 1.69235 A19 1.88430 0.00018 0.00000 -0.00021 -0.00021 1.88409 A20 1.91701 0.00008 0.00000 0.00028 0.00028 1.91729 A21 1.96842 -0.00032 0.00000 0.00113 0.00113 1.96955 A22 1.84848 -0.00009 0.00000 -0.00167 -0.00167 1.84681 A23 1.91321 0.00004 0.00000 -0.00077 -0.00076 1.91245 A24 1.92804 0.00012 0.00000 0.00102 0.00101 1.92905 A25 1.96842 -0.00032 0.00000 0.00112 0.00112 1.96954 A26 1.91694 0.00009 0.00000 0.00030 0.00030 1.91724 A27 1.88437 0.00018 0.00000 -0.00023 -0.00023 1.88414 A28 1.92804 0.00012 0.00000 0.00103 0.00101 1.92905 A29 1.91324 0.00004 0.00000 -0.00077 -0.00076 1.91248 A30 1.84846 -0.00009 0.00000 -0.00166 -0.00166 1.84680 A31 1.53789 0.00035 0.00000 -0.00854 -0.00853 1.52936 A32 1.88176 -0.00014 0.00000 -0.00226 -0.00225 1.87951 A33 1.78259 0.00014 0.00000 -0.00181 -0.00170 1.78090 A34 2.29564 -0.00012 0.00000 0.00646 0.00646 2.30210 A35 1.94652 0.00017 0.00000 0.00024 0.00029 1.94682 A36 1.90683 -0.00022 0.00000 0.00045 0.00027 1.90710 A37 1.88189 -0.00014 0.00000 -0.00233 -0.00231 1.87957 A38 1.53792 0.00035 0.00000 -0.00844 -0.00843 1.52948 A39 1.78251 0.00014 0.00000 -0.00177 -0.00166 1.78085 A40 2.29560 -0.00012 0.00000 0.00645 0.00644 2.30204 A41 1.90685 -0.00023 0.00000 0.00043 0.00024 1.90709 A42 1.94649 0.00018 0.00000 0.00025 0.00031 1.94680 A43 1.87174 0.00034 0.00000 0.00224 0.00156 1.87330 A44 1.87172 0.00034 0.00000 0.00225 0.00157 1.87330 A45 1.86553 -0.00019 0.00000 -0.00098 -0.00154 1.86399 A46 1.89058 -0.00016 0.00000 -0.00227 -0.00214 1.88845 A47 1.89537 0.00017 0.00000 0.00223 0.00235 1.89772 A48 1.89059 -0.00016 0.00000 -0.00226 -0.00213 1.88846 A49 1.89537 0.00017 0.00000 0.00223 0.00235 1.89771 A50 2.02058 0.00014 0.00000 0.00088 0.00087 2.02145 D1 -0.00286 -0.00022 0.00000 -0.00658 -0.00658 -0.00945 D2 2.95608 0.00003 0.00000 -0.00105 -0.00104 2.95504 D3 2.70331 -0.00048 0.00000 0.00572 0.00573 2.70903 D4 -0.62093 -0.00023 0.00000 0.01125 0.01127 -0.60966 D5 -1.80428 0.00006 0.00000 0.00079 0.00081 -1.80347 D6 1.15466 0.00030 0.00000 0.00632 0.00635 1.16102 D7 -2.96078 -0.00016 0.00000 0.00017 0.00019 -2.96058 D8 -0.80201 -0.00018 0.00000 0.00253 0.00253 -0.79948 D9 1.20585 -0.00014 0.00000 0.00059 0.00060 1.20645 D10 0.59207 -0.00003 0.00000 -0.01158 -0.01157 0.58050 D11 2.75084 -0.00004 0.00000 -0.00922 -0.00923 2.74161 D12 -1.52448 0.00000 0.00000 -0.01116 -0.01117 -1.53565 D13 -1.17482 0.00011 0.00000 -0.00247 -0.00244 -1.17726 D14 0.98395 0.00010 0.00000 -0.00012 -0.00010 0.98385 D15 2.99181 0.00014 0.00000 -0.00206 -0.00204 2.98978 D16 -0.82078 0.00004 0.00000 0.00312 0.00312 -0.81766 D17 3.13533 0.00006 0.00000 0.00022 0.00017 3.13550 D18 1.12737 0.00030 0.00000 0.00141 0.00150 1.12887 D19 1.31144 0.00019 0.00000 0.00253 0.00257 1.31402 D20 -1.01563 0.00021 0.00000 -0.00037 -0.00038 -1.01600 D21 -3.02359 0.00045 0.00000 0.00082 0.00096 -3.02264 D22 -2.85105 0.00006 0.00000 0.00253 0.00256 -2.84849 D23 1.10506 0.00009 0.00000 -0.00037 -0.00039 1.10467 D24 -0.90290 0.00033 0.00000 0.00082 0.00094 -0.90196 D25 -2.96095 -0.00026 0.00000 -0.00531 -0.00533 -2.96627 D26 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D27 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D28 2.96089 0.00026 0.00000 0.00542 0.00543 2.96633 D29 -2.95612 -0.00003 0.00000 0.00101 0.00099 -2.95512 D30 0.62107 0.00023 0.00000 -0.01128 -0.01130 0.60976 D31 -1.15469 -0.00031 0.00000 -0.00642 -0.00645 -1.16114 D32 0.00284 0.00022 0.00000 0.00652 0.00652 0.00936 D33 -2.70316 0.00048 0.00000 -0.00577 -0.00577 -2.70893 D34 1.80427 -0.00006 0.00000 -0.00091 -0.00092 1.80335 D35 1.52408 0.00000 0.00000 0.01106 0.01107 1.53515 D36 -2.75122 0.00004 0.00000 0.00911 0.00912 -2.74210 D37 -0.59240 0.00003 0.00000 0.01146 0.01145 -0.58095 D38 -1.20611 0.00014 0.00000 -0.00067 -0.00067 -1.20678 D39 0.80178 0.00018 0.00000 -0.00262 -0.00262 0.79916 D40 2.96060 0.00016 0.00000 -0.00027 -0.00029 2.96031 D41 -2.99213 -0.00014 0.00000 0.00200 0.00198 -2.99015 D42 -0.98424 -0.00010 0.00000 0.00005 0.00003 -0.98421 D43 1.17458 -0.00011 0.00000 0.00240 0.00236 1.17694 D44 1.01570 -0.00021 0.00000 0.00039 0.00040 1.01611 D45 -1.31137 -0.00019 0.00000 -0.00251 -0.00255 -1.31392 D46 3.02370 -0.00046 0.00000 -0.00084 -0.00097 3.02273 D47 -3.13524 -0.00006 0.00000 -0.00021 -0.00016 -3.13540 D48 0.82088 -0.00004 0.00000 -0.00311 -0.00311 0.81776 D49 -1.12724 -0.00030 0.00000 -0.00144 -0.00153 -1.12878 D50 -1.10494 -0.00009 0.00000 0.00039 0.00041 -1.10453 D51 2.85117 -0.00006 0.00000 -0.00251 -0.00254 2.84863 D52 0.90305 -0.00033 0.00000 -0.00084 -0.00096 0.90209 D53 0.00020 0.00000 0.00000 0.00008 0.00008 0.00029 D54 -2.15241 0.00003 0.00000 -0.00189 -0.00188 -2.15429 D55 2.10028 0.00005 0.00000 -0.00001 0.00000 2.10028 D56 -2.09977 -0.00005 0.00000 0.00014 0.00013 -2.09963 D57 2.03080 -0.00002 0.00000 -0.00183 -0.00183 2.02897 D58 0.00030 0.00000 0.00000 0.00005 0.00005 0.00036 D59 2.15291 -0.00004 0.00000 0.00204 0.00203 2.15494 D60 0.00029 0.00000 0.00000 0.00007 0.00007 0.00036 D61 -2.03020 0.00001 0.00000 0.00195 0.00195 -2.02826 D62 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D63 1.81170 0.00030 0.00000 -0.01095 -0.01099 1.80071 D64 -1.92427 0.00001 0.00000 0.00299 0.00294 -1.92132 D65 -1.81164 -0.00030 0.00000 0.01102 0.01105 -1.80059 D66 0.00010 0.00000 0.00000 0.00007 0.00007 0.00017 D67 2.54732 -0.00029 0.00000 0.01401 0.01400 2.56132 D68 1.92421 -0.00001 0.00000 -0.00299 -0.00294 1.92127 D69 -2.54723 0.00029 0.00000 -0.01394 -0.01393 -2.56116 D70 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D71 2.02691 -0.00058 0.00000 -0.04202 -0.04206 1.98485 D72 -2.63682 -0.00010 0.00000 -0.05208 -0.05206 -2.68888 D73 0.03737 -0.00040 0.00000 -0.03878 -0.03882 -0.00145 D74 -2.02700 0.00058 0.00000 0.04208 0.04212 -1.98488 D75 -0.03735 0.00040 0.00000 0.03877 0.03882 0.00147 D76 2.63674 0.00010 0.00000 0.05202 0.05200 2.68874 D77 -0.05924 0.00064 0.00000 0.06158 0.06155 0.00230 D78 1.97453 0.00027 0.00000 0.05727 0.05719 2.03172 D79 -2.10104 0.00045 0.00000 0.05834 0.05841 -2.04263 D80 0.05924 -0.00064 0.00000 -0.06157 -0.06155 -0.00231 D81 -1.97453 -0.00027 0.00000 -0.05727 -0.05719 -2.03172 D82 2.10103 -0.00045 0.00000 -0.05834 -0.05841 2.04262 Item Value Threshold Converged? Maximum Force 0.004623 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.142210 0.001800 NO RMS Displacement 0.018659 0.001200 NO Predicted change in Energy=-6.297352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096092 -1.355701 0.067862 2 1 0 0.937050 -2.429609 -0.023052 3 6 0 2.017967 -0.703262 -0.743724 4 1 0 2.603860 -1.248344 -1.477160 5 6 0 2.018096 0.701916 -0.744571 6 1 0 2.604062 1.246018 -1.478671 7 6 0 1.096340 1.355469 0.066269 8 1 0 0.937514 2.429308 -0.025857 9 6 0 0.708910 0.771132 1.400335 10 1 0 1.428781 1.143282 2.158860 11 1 0 -0.282557 1.160288 1.708201 12 6 0 0.708551 -0.769747 1.401180 13 1 0 -0.283213 -1.158107 1.709118 14 1 0 1.427969 -1.141424 2.160360 15 6 0 -0.645249 -0.701107 -1.020907 16 1 0 -0.387442 -1.418209 -1.776370 17 6 0 -0.645005 0.700154 -1.021713 18 1 0 -0.387060 1.416256 -1.778088 19 8 0 -1.696695 -1.166302 -0.201824 20 8 0 -1.696310 1.166648 -0.203168 21 6 0 -2.378750 0.000597 0.331401 22 1 0 -3.408773 0.000540 -0.050915 23 1 0 -2.274420 0.001210 1.423439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089421 0.000000 3 C 1.390756 2.160561 0.000000 4 H 2.161477 2.507603 1.085501 0.000000 5 C 2.396649 3.390531 1.405179 2.164098 0.000000 6 H 3.381520 4.290454 2.164104 2.494362 1.085498 7 C 2.711170 3.789481 2.396635 3.381513 1.390765 8 H 3.789489 4.858918 3.390532 4.290467 2.160576 9 C 2.539451 3.510388 2.912809 3.993632 2.513838 10 H 3.275343 4.215222 3.490252 4.507918 2.995331 11 H 3.304782 4.167978 3.844108 4.927416 3.393994 12 C 1.507072 2.199043 2.513882 3.479381 2.912894 13 H 2.152962 2.471067 3.393928 4.300662 3.843995 14 H 2.129461 2.582191 2.995628 3.824356 3.490670 15 C 2.155500 2.546980 2.677602 3.326311 3.022952 16 H 2.367694 2.418953 2.713577 3.011024 3.368405 17 C 2.906051 3.646319 3.022958 3.815652 2.677483 18 H 3.645685 4.429909 3.368444 4.016995 2.713523 19 O 2.812164 2.926519 3.782430 4.486422 4.193386 20 O 3.772694 4.460952 4.193402 5.093791 3.782315 21 C 3.739455 4.126265 4.580658 5.445837 4.580591 22 H 4.706092 4.979214 5.515870 6.304414 5.515794 23 H 3.878034 4.279574 4.859779 5.811408 4.859727 6 7 8 9 10 6 H 0.000000 7 C 2.161492 0.000000 8 H 2.507633 1.089423 0.000000 9 C 3.479338 1.507077 2.199052 0.000000 10 H 3.824065 2.129431 2.582285 1.109987 0.000000 11 H 4.300706 2.152996 2.471021 1.108706 1.769763 12 C 3.993722 2.539470 3.510386 1.540879 2.180021 13 H 4.927288 3.304569 4.167716 2.191259 2.903375 14 H 4.508395 3.275617 4.215474 2.180036 2.284707 15 C 3.815608 2.905957 3.646198 3.140644 4.220698 16 H 4.016942 3.645574 4.429807 4.010817 5.034475 17 C 3.326141 2.155325 2.546776 2.775687 3.822695 18 H 3.010887 2.367661 2.418901 3.423405 4.344117 19 O 5.093735 3.772565 4.460766 3.479583 4.547044 20 O 4.486247 2.811964 2.926223 2.917660 3.917387 21 C 5.445718 3.739280 4.126000 3.357080 4.375229 22 H 6.304275 4.705911 4.978931 4.433424 5.439751 23 H 5.811314 3.877878 4.279326 3.081163 3.944473 11 12 13 14 15 11 H 0.000000 12 C 2.191254 0.000000 13 H 2.318395 1.108713 0.000000 14 H 2.903141 1.109982 1.769758 0.000000 15 C 3.323306 2.775607 2.791586 3.822639 0.000000 16 H 4.336113 3.423234 3.496733 4.343981 1.073045 17 C 2.792046 3.140563 3.322870 4.220690 1.401261 18 H 3.497234 4.010825 4.335750 5.034623 2.263450 19 O 3.325809 2.917549 2.376909 3.917149 1.411680 20 O 2.377408 3.479500 3.325382 4.546931 2.293891 21 C 2.763057 3.356976 2.762602 4.374975 2.307845 22 H 3.769977 4.433315 3.769523 5.439475 3.011686 23 H 2.322082 3.081069 2.321752 3.944154 3.020310 16 17 18 19 20 16 H 0.000000 17 C 2.263472 0.000000 18 H 2.834465 1.073052 0.000000 19 O 2.063200 2.293889 3.296871 0.000000 20 O 3.296905 1.411692 2.063204 2.332951 0.000000 21 C 3.228159 2.307849 3.228136 1.452990 1.452984 22 H 3.757456 3.011697 3.757409 2.077379 2.077382 23 H 3.976708 3.020311 3.976714 2.082866 2.082860 21 22 23 21 C 0.000000 22 H 1.098687 0.000000 23 H 1.097011 1.860236 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 -1.100127 1.355596 0.101983 2 1 0 -0.941868 2.429469 0.009305 3 6 0 -2.027257 0.702471 -0.703039 4 1 0 -2.618090 1.246973 -1.432934 5 6 0 -2.027160 -0.702707 -0.702954 6 1 0 -2.617892 -1.247390 -1.432791 7 6 0 -1.099939 -1.355574 0.102189 8 1 0 -0.941552 -2.429448 0.009723 9 6 0 -0.703767 -0.770290 1.433268 10 1 0 -1.418531 -1.142052 2.196797 11 1 0 0.289784 -1.159083 1.734810 12 6 0 -0.703657 0.770590 1.433090 13 1 0 0.290064 1.159312 1.734186 14 1 0 -1.418085 1.142655 2.196777 15 6 0 0.634063 0.700558 -0.997876 16 1 0 0.371134 1.417117 -1.752088 17 6 0 0.634044 -0.700703 -0.997752 18 1 0 0.371206 -1.417348 -1.751924 19 8 0 1.690841 1.166466 -0.186093 20 8 0 1.690831 -1.166485 -0.185888 21 6 0 2.376609 0.000030 0.343370 22 1 0 3.404074 -0.000002 -0.045768 23 1 0 2.279523 0.000124 1.436076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9011975 1.0953839 1.0201475 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1949834287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000037 0.001687 -0.000004 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.541856799498E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 0.9999 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 0.003639956 0.000278033 -0.000117799 2 1 -0.000164129 0.000074450 -0.000145236 3 6 -0.002005557 -0.004138978 0.001172291 4 1 0.000025415 -0.000040226 0.000043623 5 6 -0.002004899 0.004138984 0.001169524 6 1 0.000025628 0.000040307 0.000043592 7 6 0.003641940 -0.000278815 -0.000119978 8 1 -0.000164190 -0.000074762 -0.000144877 9 6 -0.000208920 -0.000054088 -0.000287781 10 1 0.000027590 0.000047796 -0.000010894 11 1 -0.000042548 0.000016740 0.000078535 12 6 -0.000207628 0.000053692 -0.000291843 13 1 -0.000041130 -0.000017447 0.000082659 14 1 0.000029169 -0.000046664 -0.000011839 15 6 -0.001247261 0.004124481 -0.001029834 16 1 0.000262967 -0.000113102 0.000463897 17 6 -0.001248799 -0.004123921 -0.001020544 18 1 0.000262837 0.000113573 0.000464331 19 8 -0.000490754 0.000340505 -0.000376294 20 8 -0.000491989 -0.000341608 -0.000376880 21 6 0.000125792 0.000000899 0.000312023 22 1 -0.000005524 0.000000242 0.000120505 23 1 0.000282035 -0.000000092 -0.000017179 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138984 RMS 0.001280731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002862584 RMS 0.000499217 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07271 0.00211 0.00290 0.00659 0.00780 Eigenvalues --- 0.01040 0.01228 0.01515 0.01770 0.02146 Eigenvalues --- 0.02475 0.02548 0.02571 0.02706 0.03042 Eigenvalues --- 0.03084 0.03248 0.03355 0.03450 0.03812 Eigenvalues --- 0.04696 0.04803 0.04807 0.05415 0.06126 Eigenvalues --- 0.06559 0.06599 0.06948 0.07111 0.07563 Eigenvalues --- 0.07993 0.09162 0.09555 0.09818 0.09864 Eigenvalues --- 0.09957 0.10473 0.12027 0.14831 0.22714 Eigenvalues --- 0.25122 0.25440 0.25769 0.26245 0.26637 Eigenvalues --- 0.26647 0.27026 0.27603 0.27626 0.27993 Eigenvalues --- 0.28161 0.28359 0.31988 0.34390 0.34779 Eigenvalues --- 0.34826 0.36818 0.37540 0.38189 0.48836 Eigenvalues --- 0.60893 0.66215 0.67194 Eigenvectors required to have negative eigenvalues: R4 R11 R6 D67 D69 1 0.58033 0.58031 0.14956 0.14900 -0.14896 D72 D76 D65 D63 R18 1 -0.14766 0.14763 0.12235 -0.12234 -0.11440 RFO step: Lambda0=1.790133318D-04 Lambda=-1.08543817D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00512778 RMS(Int)= 0.00003247 Iteration 2 RMS(Cart)= 0.00002887 RMS(Int)= 0.00001524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05871 -0.00004 0.00000 0.00038 0.00038 2.05909 R2 2.62815 -0.00264 0.00000 0.00030 0.00030 2.62845 R3 2.84795 -0.00010 0.00000 0.00109 0.00109 2.84904 R4 4.07331 0.00166 0.00000 -0.02943 -0.02943 4.04388 R5 2.05130 0.00000 0.00000 -0.00049 -0.00049 2.05081 R6 2.65540 0.00286 0.00000 0.00299 0.00298 2.65838 R7 2.05129 0.00000 0.00000 -0.00049 -0.00049 2.05081 R8 2.62816 -0.00264 0.00000 0.00030 0.00030 2.62846 R9 2.05871 -0.00004 0.00000 0.00039 0.00039 2.05910 R10 2.84796 -0.00010 0.00000 0.00109 0.00109 2.84906 R11 4.07297 0.00166 0.00000 -0.02929 -0.02929 4.04368 R12 2.09757 0.00003 0.00000 0.00004 0.00004 2.09762 R13 2.09515 0.00007 0.00000 -0.00019 -0.00019 2.09496 R14 2.91184 0.00010 0.00000 0.00002 0.00002 2.91186 R15 2.09516 0.00007 0.00000 -0.00020 -0.00020 2.09496 R16 2.09756 0.00003 0.00000 0.00006 0.00006 2.09762 R17 2.02776 -0.00019 0.00000 0.00088 0.00088 2.02864 R18 2.64800 -0.00280 0.00000 0.00047 0.00050 2.64850 R19 2.66769 0.00023 0.00000 0.00100 0.00101 2.66870 R20 2.02777 -0.00019 0.00000 0.00087 0.00087 2.02865 R21 2.66771 0.00023 0.00000 0.00100 0.00101 2.66872 R22 2.74575 -0.00057 0.00000 -0.00071 -0.00073 2.74502 R23 2.74574 -0.00057 0.00000 -0.00071 -0.00073 2.74501 R24 2.07622 -0.00004 0.00000 -0.00056 -0.00056 2.07566 R25 2.07305 0.00001 0.00000 0.00054 0.00054 2.07359 A1 2.10658 -0.00010 0.00000 -0.00064 -0.00065 2.10593 A2 2.00375 0.00003 0.00000 -0.00041 -0.00042 2.00334 A3 1.71052 0.00011 0.00000 0.00152 0.00153 1.71205 A4 2.09941 0.00016 0.00000 -0.00167 -0.00169 2.09772 A5 1.66922 -0.00018 0.00000 0.00037 0.00037 1.66960 A6 1.69216 -0.00015 0.00000 0.00493 0.00493 1.69708 A7 2.11355 0.00001 0.00000 0.00122 0.00123 2.11477 A8 2.05956 -0.00008 0.00000 -0.00152 -0.00153 2.05803 A9 2.09635 0.00008 0.00000 0.00071 0.00071 2.09706 A10 2.09636 0.00007 0.00000 0.00069 0.00069 2.09706 A11 2.05953 -0.00008 0.00000 -0.00148 -0.00149 2.05804 A12 2.11356 0.00001 0.00000 0.00120 0.00120 2.11476 A13 2.10659 -0.00010 0.00000 -0.00067 -0.00068 2.10591 A14 2.09933 0.00016 0.00000 -0.00159 -0.00160 2.09772 A15 1.66925 -0.00018 0.00000 0.00041 0.00042 1.66966 A16 2.00376 0.00003 0.00000 -0.00043 -0.00044 2.00332 A17 1.71047 0.00011 0.00000 0.00160 0.00160 1.71207 A18 1.69235 -0.00015 0.00000 0.00473 0.00473 1.69708 A19 1.88409 -0.00005 0.00000 -0.00019 -0.00019 1.88390 A20 1.91729 0.00005 0.00000 0.00051 0.00051 1.91780 A21 1.96955 -0.00001 0.00000 -0.00089 -0.00090 1.96866 A22 1.84681 -0.00001 0.00000 -0.00031 -0.00032 1.84650 A23 1.91245 0.00008 0.00000 0.00002 0.00002 1.91248 A24 1.92905 -0.00006 0.00000 0.00087 0.00088 1.92993 A25 1.96954 -0.00001 0.00000 -0.00085 -0.00086 1.96868 A26 1.91724 0.00005 0.00000 0.00055 0.00055 1.91779 A27 1.88414 -0.00005 0.00000 -0.00025 -0.00025 1.88389 A28 1.92905 -0.00006 0.00000 0.00087 0.00088 1.92993 A29 1.91248 0.00008 0.00000 -0.00002 -0.00001 1.91247 A30 1.84680 -0.00001 0.00000 -0.00030 -0.00030 1.84650 A31 1.52936 -0.00030 0.00000 0.00638 0.00640 1.53576 A32 1.87951 0.00023 0.00000 0.00180 0.00180 1.88131 A33 1.78090 -0.00013 0.00000 0.00772 0.00772 1.78862 A34 2.30210 0.00012 0.00000 -0.00304 -0.00308 2.29902 A35 1.94682 -0.00016 0.00000 -0.00459 -0.00465 1.94217 A36 1.90710 0.00013 0.00000 -0.00078 -0.00082 1.90628 A37 1.87957 0.00023 0.00000 0.00173 0.00173 1.88130 A38 1.52948 -0.00030 0.00000 0.00635 0.00637 1.53585 A39 1.78085 -0.00013 0.00000 0.00781 0.00781 1.78866 A40 2.30204 0.00012 0.00000 -0.00301 -0.00305 2.29899 A41 1.90709 0.00013 0.00000 -0.00077 -0.00082 1.90627 A42 1.94680 -0.00016 0.00000 -0.00460 -0.00466 1.94214 A43 1.87330 0.00020 0.00000 0.00124 0.00118 1.87448 A44 1.87330 0.00020 0.00000 0.00124 0.00118 1.87448 A45 1.86399 -0.00066 0.00000 -0.00100 -0.00108 1.86291 A46 1.88845 0.00013 0.00000 0.00044 0.00047 1.88891 A47 1.89772 0.00012 0.00000 -0.00037 -0.00036 1.89736 A48 1.88846 0.00013 0.00000 0.00043 0.00045 1.88891 A49 1.89771 0.00012 0.00000 -0.00036 -0.00035 1.89737 A50 2.02145 0.00007 0.00000 0.00071 0.00071 2.02217 D1 -0.00945 -0.00012 0.00000 -0.00252 -0.00252 -0.01196 D2 2.95504 -0.00014 0.00000 0.00015 0.00015 2.95520 D3 2.70903 0.00014 0.00000 -0.01008 -0.01007 2.69896 D4 -0.60966 0.00013 0.00000 -0.00741 -0.00740 -0.61706 D5 -1.80347 -0.00012 0.00000 -0.00441 -0.00441 -1.80788 D6 1.16102 -0.00013 0.00000 -0.00173 -0.00174 1.15928 D7 -2.96058 0.00013 0.00000 0.00035 0.00035 -2.96024 D8 -0.79948 0.00008 0.00000 0.00128 0.00128 -0.79820 D9 1.20645 0.00006 0.00000 0.00108 0.00108 1.20753 D10 0.58050 -0.00009 0.00000 0.00752 0.00751 0.58802 D11 2.74161 -0.00013 0.00000 0.00845 0.00845 2.75005 D12 -1.53565 -0.00015 0.00000 0.00825 0.00825 -1.52740 D13 -1.17726 0.00018 0.00000 0.00443 0.00443 -1.17282 D14 0.98385 0.00014 0.00000 0.00537 0.00537 0.98921 D15 2.98978 0.00012 0.00000 0.00516 0.00516 2.99494 D16 -0.81766 0.00008 0.00000 -0.00098 -0.00098 -0.81865 D17 3.13550 0.00002 0.00000 -0.00071 -0.00071 3.13479 D18 1.12887 -0.00015 0.00000 -0.00401 -0.00400 1.12486 D19 1.31402 -0.00004 0.00000 -0.00125 -0.00125 1.31276 D20 -1.01600 -0.00010 0.00000 -0.00097 -0.00097 -1.01698 D21 -3.02264 -0.00027 0.00000 -0.00427 -0.00427 -3.02691 D22 -2.84849 0.00006 0.00000 -0.00195 -0.00196 -2.85045 D23 1.10467 0.00000 0.00000 -0.00167 -0.00168 1.10299 D24 -0.90196 -0.00017 0.00000 -0.00498 -0.00498 -0.90694 D25 -2.96627 0.00002 0.00000 -0.00281 -0.00281 -2.96908 D26 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00009 D27 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00008 D28 2.96633 -0.00002 0.00000 0.00259 0.00259 2.96892 D29 -2.95512 0.00014 0.00000 -0.00010 -0.00010 -2.95523 D30 0.60976 -0.00013 0.00000 0.00738 0.00738 0.61714 D31 -1.16114 0.00013 0.00000 0.00190 0.00190 -1.15924 D32 0.00936 0.00012 0.00000 0.00257 0.00257 0.01193 D33 -2.70893 -0.00014 0.00000 0.01005 0.01005 -2.69889 D34 1.80335 0.00012 0.00000 0.00457 0.00457 1.80792 D35 1.53515 0.00015 0.00000 -0.00761 -0.00761 1.52754 D36 -2.74210 0.00014 0.00000 -0.00782 -0.00782 -2.74992 D37 -0.58095 0.00009 0.00000 -0.00694 -0.00694 -0.58789 D38 -1.20678 -0.00006 0.00000 -0.00051 -0.00051 -1.20729 D39 0.79916 -0.00008 0.00000 -0.00072 -0.00072 0.79844 D40 2.96031 -0.00012 0.00000 0.00016 0.00016 2.96047 D41 -2.99015 -0.00012 0.00000 -0.00458 -0.00458 -2.99473 D42 -0.98421 -0.00014 0.00000 -0.00479 -0.00479 -0.98900 D43 1.17694 -0.00018 0.00000 -0.00391 -0.00391 1.17303 D44 1.01611 0.00010 0.00000 0.00088 0.00088 1.01698 D45 -1.31392 0.00004 0.00000 0.00115 0.00116 -1.31276 D46 3.02273 0.00027 0.00000 0.00420 0.00419 3.02692 D47 -3.13540 -0.00002 0.00000 0.00061 0.00061 -3.13479 D48 0.81776 -0.00008 0.00000 0.00088 0.00089 0.81865 D49 -1.12878 0.00015 0.00000 0.00393 0.00392 -1.12485 D50 -1.10453 0.00000 0.00000 0.00152 0.00153 -1.10300 D51 2.84863 -0.00006 0.00000 0.00180 0.00181 2.85044 D52 0.90209 0.00017 0.00000 0.00484 0.00484 0.90693 D53 0.00029 0.00000 0.00000 -0.00039 -0.00039 -0.00010 D54 -2.15429 -0.00002 0.00000 -0.00114 -0.00114 -2.15543 D55 2.10028 -0.00001 0.00000 -0.00128 -0.00128 2.09900 D56 -2.09963 0.00001 0.00000 0.00043 0.00043 -2.09921 D57 2.02897 -0.00001 0.00000 -0.00033 -0.00033 2.02865 D58 0.00036 0.00000 0.00000 -0.00046 -0.00046 -0.00011 D59 2.15494 0.00002 0.00000 0.00029 0.00029 2.15522 D60 0.00036 0.00000 0.00000 -0.00046 -0.00046 -0.00010 D61 -2.02826 0.00000 0.00000 -0.00060 -0.00060 -2.02886 D62 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D63 1.80071 -0.00015 0.00000 0.00932 0.00931 1.81002 D64 -1.92132 -0.00002 0.00000 -0.00949 -0.00949 -1.93082 D65 -1.80059 0.00015 0.00000 -0.00937 -0.00936 -1.80995 D66 0.00017 0.00000 0.00000 -0.00008 -0.00008 0.00009 D67 2.56132 0.00013 0.00000 -0.01889 -0.01888 2.54244 D68 1.92127 0.00002 0.00000 0.00948 0.00948 1.93075 D69 -2.56116 -0.00013 0.00000 0.01878 0.01877 -2.54240 D70 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D71 1.98485 0.00011 0.00000 -0.00839 -0.00839 1.97647 D72 -2.68888 -0.00032 0.00000 0.00069 0.00067 -2.68821 D73 -0.00145 -0.00014 0.00000 -0.01379 -0.01379 -0.01524 D74 -1.98488 -0.00011 0.00000 0.00849 0.00848 -1.97639 D75 0.00147 0.00014 0.00000 0.01386 0.01386 0.01532 D76 2.68874 0.00032 0.00000 -0.00059 -0.00057 2.68817 D77 0.00230 0.00022 0.00000 0.02188 0.02187 0.02417 D78 2.03172 0.00010 0.00000 0.02208 0.02207 2.05379 D79 -2.04263 0.00036 0.00000 0.02302 0.02303 -2.01959 D80 -0.00231 -0.00022 0.00000 -0.02190 -0.02189 -0.02420 D81 -2.03172 -0.00010 0.00000 -0.02212 -0.02210 -2.05382 D82 2.04262 -0.00036 0.00000 -0.02305 -0.02306 2.01956 Item Value Threshold Converged? Maximum Force 0.002863 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.031079 0.001800 NO RMS Displacement 0.005129 0.001200 NO Predicted change in Energy= 3.516668D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.088662 -1.354728 0.065951 2 1 0 0.929136 -2.428782 -0.024832 3 6 0 2.013781 -0.704109 -0.743675 4 1 0 2.603351 -1.249722 -1.473375 5 6 0 2.014003 0.702647 -0.744445 6 1 0 2.603804 1.247275 -1.474693 7 6 0 1.089019 1.354459 0.064390 8 1 0 0.929882 2.428473 -0.027586 9 6 0 0.706672 0.771133 1.401016 10 1 0 1.430110 1.143449 2.156094 11 1 0 -0.283000 1.161025 1.713328 12 6 0 0.706549 -0.769757 1.401916 13 1 0 -0.283153 -1.159126 1.714786 14 1 0 1.430011 -1.141298 2.157355 15 6 0 -0.636865 -0.701200 -1.017909 16 1 0 -0.383784 -1.416144 -1.777663 17 6 0 -0.636631 0.700328 -1.018703 18 1 0 -0.383374 1.414306 -1.779314 19 8 0 -1.698380 -1.165503 -0.210467 20 8 0 -1.698042 1.165892 -0.211833 21 6 0 -2.375091 0.000612 0.330174 22 1 0 -3.408968 0.000546 -0.040714 23 1 0 -2.257973 0.001229 1.421202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089625 0.000000 3 C 1.390915 2.160484 0.000000 4 H 2.162136 2.508278 1.085241 0.000000 5 C 2.397037 3.391258 1.406756 2.165736 0.000000 6 H 3.382256 4.291854 2.165736 2.496997 1.085241 7 C 2.709188 3.787670 2.397052 3.382260 1.390924 8 H 3.787687 4.857257 3.391267 4.291844 2.160482 9 C 2.539213 3.510269 2.912829 3.992915 2.513326 10 H 3.275084 4.215240 3.487521 4.502978 2.991382 11 H 3.305197 4.168595 3.845880 4.929280 3.395141 12 C 1.507649 2.199436 2.513310 3.477862 2.912778 13 H 2.153787 2.471425 3.395141 4.301684 3.845899 14 H 2.129799 2.582718 2.991304 3.817156 3.487351 15 C 2.139929 2.534384 2.664796 3.317728 3.012087 16 H 2.360250 2.412802 2.706370 3.007201 3.362469 17 C 2.894196 3.637408 3.012104 3.808793 2.664786 18 H 3.638604 4.423824 3.362526 4.013872 2.706442 19 O 2.807101 2.921331 3.778536 4.484074 4.190096 20 O 3.767812 4.456312 4.190154 5.092019 3.778564 21 C 3.728854 4.116540 4.572962 5.440681 4.572943 22 H 4.698599 4.972025 5.513339 6.305844 5.513329 23 H 3.856851 4.260708 4.840670 5.794474 4.840640 6 7 8 9 10 6 H 0.000000 7 C 2.162137 0.000000 8 H 2.508259 1.089629 0.000000 9 C 3.477862 1.507656 2.199433 0.000000 10 H 3.817192 2.129810 2.582630 1.110011 0.000000 11 H 4.301692 2.153799 2.471496 1.108606 1.769491 12 C 3.992853 2.539203 3.510275 1.540890 2.180064 13 H 4.929307 3.305265 4.168715 2.191827 2.903768 14 H 4.502759 3.274993 4.215135 2.180059 2.284747 15 C 3.808824 2.894094 3.637346 3.134334 4.213004 16 H 4.013885 3.638482 4.423751 4.009648 5.031518 17 C 3.317755 2.139825 2.534317 2.768487 3.814068 18 H 3.007312 2.360248 2.412826 3.422918 4.341604 19 O 5.092009 3.767672 4.456217 3.483061 4.551847 20 O 4.484118 2.807057 2.921309 2.922288 3.923380 21 C 5.440690 3.728754 4.116473 3.352264 4.372598 22 H 6.305875 4.698513 4.971984 4.428418 5.435887 23 H 5.794456 3.856751 4.260625 3.063051 3.930228 11 12 13 14 15 11 H 0.000000 12 C 2.191826 0.000000 13 H 2.320151 1.108605 0.000000 14 H 2.903835 1.110012 1.769496 0.000000 15 C 3.324568 2.768576 2.793283 3.814179 0.000000 16 H 4.340389 3.422917 3.503339 4.341631 1.073509 17 C 2.793079 3.134435 3.324828 4.213068 1.401528 18 H 3.503252 4.009774 4.340660 5.031584 2.262600 19 O 3.334219 2.922341 2.389457 3.923518 1.412216 20 O 2.389270 3.483242 3.334588 4.552020 2.293880 21 C 2.763425 3.352403 2.763756 4.372796 2.308960 22 H 3.767632 4.428547 3.767936 5.436086 3.021906 23 H 2.308892 3.063198 2.309227 3.930460 3.011754 16 17 18 19 20 16 H 0.000000 17 C 2.262610 0.000000 18 H 2.830450 1.073514 0.000000 19 O 2.060847 2.293879 3.293316 0.000000 20 O 3.293328 1.412226 2.060839 2.331395 0.000000 21 C 3.227302 2.308964 3.227291 1.452602 1.452599 22 H 3.765069 3.021922 3.765058 2.077161 2.077157 23 H 3.969165 3.011748 3.969157 2.082487 2.082490 21 22 23 21 C 0.000000 22 H 1.098390 0.000000 23 H 1.097296 1.860642 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 -1.093549 1.354585 0.100382 2 1 0 -0.934757 2.428611 0.007997 3 6 0 -2.023158 0.703264 -0.703515 4 1 0 -2.617004 1.248292 -1.430179 5 6 0 -2.023106 -0.703492 -0.703378 6 1 0 -2.616970 -1.248706 -1.429887 7 6 0 -1.093378 -1.354604 0.100568 8 1 0 -0.934557 -2.428646 0.008373 9 6 0 -0.703501 -0.770341 1.434607 10 1 0 -1.422530 -1.142311 2.194054 11 1 0 0.288021 -1.159839 1.741499 12 6 0 -0.703677 0.770549 1.434515 13 1 0 0.287723 1.160311 1.741463 14 1 0 -1.422876 1.142436 2.193844 15 6 0 0.625875 0.700693 -0.992917 16 1 0 0.368307 1.415098 -1.751670 17 6 0 0.625914 -0.700835 -0.992809 18 1 0 0.368448 -1.415352 -1.751497 19 8 0 1.691903 1.165723 -0.191864 20 8 0 1.692019 -1.165672 -0.191728 21 6 0 2.371929 0.000088 0.345643 22 1 0 3.403666 0.000115 -0.031158 23 1 0 2.261059 0.000151 1.437324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9021981 1.0984406 1.0229228 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3977977205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000054 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.541957667451E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9999 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 -0.001327621 0.000048157 -0.000054437 2 1 0.000034241 -0.000030848 0.000019918 3 6 0.000497289 0.001662689 -0.000408219 4 1 0.000084412 -0.000012819 0.000060193 5 6 0.000494972 -0.001660025 -0.000408094 6 1 0.000082875 0.000012687 0.000058973 7 6 -0.001325001 -0.000047680 -0.000051081 8 1 0.000033193 0.000030046 0.000019058 9 6 0.000173167 0.000033853 0.000032683 10 1 -0.000007458 0.000005595 0.000044613 11 1 -0.000038520 -0.000020361 -0.000008927 12 6 0.000170343 -0.000035455 0.000035914 13 1 -0.000039598 0.000021841 -0.000009338 14 1 -0.000007939 -0.000006101 0.000044947 15 6 0.001051933 -0.000796681 0.000405902 16 1 -0.000139268 -0.000014359 -0.000097736 17 6 0.001052791 0.000796704 0.000401978 18 1 -0.000138121 0.000014209 -0.000097196 19 8 -0.000546391 0.000173809 -0.000178482 20 8 -0.000544251 -0.000174728 -0.000177438 21 6 0.000321234 -0.000000355 0.000344023 22 1 -0.000005832 -0.000000042 0.000042258 23 1 0.000123548 -0.000000134 -0.000019510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001662689 RMS 0.000463116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001202747 RMS 0.000170485 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08777 0.00211 0.00290 0.00529 0.00780 Eigenvalues --- 0.01040 0.01232 0.01515 0.01777 0.02146 Eigenvalues --- 0.02477 0.02548 0.02564 0.02707 0.03042 Eigenvalues --- 0.03094 0.03251 0.03393 0.03450 0.03812 Eigenvalues --- 0.04696 0.04803 0.04810 0.05419 0.06125 Eigenvalues --- 0.06559 0.06599 0.06978 0.07111 0.07586 Eigenvalues --- 0.08010 0.09162 0.09564 0.09817 0.09861 Eigenvalues --- 0.09958 0.10472 0.12022 0.14830 0.22717 Eigenvalues --- 0.25117 0.25440 0.25761 0.26243 0.26637 Eigenvalues --- 0.26647 0.27024 0.27602 0.27621 0.27991 Eigenvalues --- 0.28158 0.28359 0.31979 0.34343 0.34776 Eigenvalues --- 0.34810 0.36771 0.37492 0.38178 0.48791 Eigenvalues --- 0.60893 0.66155 0.67063 Eigenvectors required to have negative eigenvalues: R4 R11 R6 D67 D69 1 0.58264 0.58249 0.16632 0.15299 -0.15286 D65 D63 R18 D72 D76 1 0.12036 -0.12030 -0.11931 -0.11786 0.11774 RFO step: Lambda0=2.414797349D-05 Lambda=-4.14895475D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00823821 RMS(Int)= 0.00007261 Iteration 2 RMS(Cart)= 0.00008802 RMS(Int)= 0.00001823 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05909 0.00002 0.00000 -0.00010 -0.00010 2.05899 R2 2.62845 0.00080 0.00000 -0.00053 -0.00052 2.62793 R3 2.84904 -0.00002 0.00000 -0.00045 -0.00045 2.84859 R4 4.04388 -0.00073 0.00000 0.01026 0.01026 4.05414 R5 2.05081 0.00001 0.00000 0.00032 0.00032 2.05112 R6 2.65838 -0.00120 0.00000 -0.00129 -0.00128 2.65711 R7 2.05081 0.00001 0.00000 0.00030 0.00030 2.05111 R8 2.62846 0.00080 0.00000 -0.00053 -0.00052 2.62794 R9 2.05910 0.00002 0.00000 -0.00011 -0.00011 2.05899 R10 2.84906 -0.00002 0.00000 -0.00046 -0.00046 2.84860 R11 4.04368 -0.00073 0.00000 0.00996 0.00996 4.05365 R12 2.09762 0.00003 0.00000 0.00018 0.00018 2.09780 R13 2.09496 0.00002 0.00000 0.00007 0.00007 2.09503 R14 2.91186 -0.00012 0.00000 0.00019 0.00019 2.91205 R15 2.09496 0.00003 0.00000 0.00009 0.00009 2.09505 R16 2.09762 0.00003 0.00000 0.00016 0.00016 2.09778 R17 2.02864 0.00005 0.00000 -0.00026 -0.00026 2.02837 R18 2.64850 0.00035 0.00000 -0.00143 -0.00143 2.64707 R19 2.66870 0.00020 0.00000 0.00030 0.00031 2.66901 R20 2.02865 0.00005 0.00000 -0.00026 -0.00026 2.02839 R21 2.66872 0.00020 0.00000 0.00031 0.00031 2.66903 R22 2.74502 -0.00007 0.00000 -0.00063 -0.00063 2.74439 R23 2.74501 -0.00007 0.00000 -0.00064 -0.00064 2.74437 R24 2.07566 -0.00001 0.00000 -0.00011 -0.00011 2.07554 R25 2.07359 -0.00001 0.00000 0.00030 0.00030 2.07388 A1 2.10593 0.00005 0.00000 0.00038 0.00038 2.10631 A2 2.00334 -0.00004 0.00000 0.00049 0.00048 2.00382 A3 1.71205 -0.00001 0.00000 -0.00107 -0.00106 1.71098 A4 2.09772 -0.00005 0.00000 -0.00003 -0.00003 2.09769 A5 1.66960 0.00004 0.00000 0.00029 0.00028 1.66988 A6 1.69708 0.00005 0.00000 -0.00129 -0.00128 1.69580 A7 2.11477 -0.00001 0.00000 -0.00047 -0.00047 2.11431 A8 2.05803 0.00004 0.00000 0.00065 0.00065 2.05868 A9 2.09706 -0.00002 0.00000 -0.00006 -0.00006 2.09700 A10 2.09706 -0.00002 0.00000 -0.00003 -0.00003 2.09703 A11 2.05804 0.00004 0.00000 0.00058 0.00057 2.05862 A12 2.11476 -0.00001 0.00000 -0.00042 -0.00042 2.11434 A13 2.10591 0.00005 0.00000 0.00044 0.00044 2.10636 A14 2.09772 -0.00005 0.00000 -0.00017 -0.00017 2.09755 A15 1.66966 0.00004 0.00000 0.00023 0.00022 1.66989 A16 2.00332 -0.00004 0.00000 0.00053 0.00053 2.00385 A17 1.71207 -0.00001 0.00000 -0.00125 -0.00125 1.71083 A18 1.69708 0.00005 0.00000 -0.00097 -0.00097 1.69611 A19 1.88390 0.00004 0.00000 0.00004 0.00004 1.88394 A20 1.91780 0.00001 0.00000 0.00030 0.00030 1.91810 A21 1.96866 -0.00003 0.00000 0.00027 0.00027 1.96893 A22 1.84650 0.00000 0.00000 -0.00050 -0.00050 1.84600 A23 1.91248 0.00000 0.00000 0.00009 0.00009 1.91257 A24 1.92993 -0.00001 0.00000 -0.00025 -0.00025 1.92967 A25 1.96868 -0.00003 0.00000 0.00020 0.00020 1.96888 A26 1.91779 0.00001 0.00000 0.00028 0.00028 1.91807 A27 1.88389 0.00004 0.00000 0.00013 0.00013 1.88403 A28 1.92993 -0.00001 0.00000 -0.00026 -0.00026 1.92967 A29 1.91247 0.00000 0.00000 0.00015 0.00015 1.91262 A30 1.84650 0.00000 0.00000 -0.00054 -0.00054 1.84596 A31 1.53576 0.00010 0.00000 -0.00301 -0.00301 1.53275 A32 1.88131 -0.00003 0.00000 -0.00057 -0.00057 1.88074 A33 1.78862 0.00003 0.00000 0.00043 0.00045 1.78907 A34 2.29902 -0.00003 0.00000 0.00288 0.00289 2.30191 A35 1.94217 0.00007 0.00000 -0.00080 -0.00079 1.94138 A36 1.90628 -0.00009 0.00000 -0.00021 -0.00025 1.90603 A37 1.88130 -0.00002 0.00000 -0.00038 -0.00038 1.88092 A38 1.53585 0.00010 0.00000 -0.00303 -0.00303 1.53282 A39 1.78866 0.00003 0.00000 0.00034 0.00036 1.78902 A40 2.29899 -0.00003 0.00000 0.00283 0.00284 2.30183 A41 1.90627 -0.00009 0.00000 -0.00022 -0.00026 1.90601 A42 1.94214 0.00007 0.00000 -0.00079 -0.00078 1.94136 A43 1.87448 0.00004 0.00000 0.00023 0.00010 1.87459 A44 1.87448 0.00004 0.00000 0.00024 0.00011 1.87459 A45 1.86291 0.00009 0.00000 -0.00080 -0.00090 1.86201 A46 1.88891 -0.00007 0.00000 -0.00080 -0.00077 1.88814 A47 1.89736 0.00001 0.00000 0.00080 0.00082 1.89818 A48 1.88891 -0.00007 0.00000 -0.00078 -0.00075 1.88816 A49 1.89737 0.00001 0.00000 0.00079 0.00081 1.89818 A50 2.02217 0.00004 0.00000 0.00065 0.00065 2.02282 D1 -0.01196 -0.00001 0.00000 -0.00178 -0.00178 -0.01374 D2 2.95520 0.00002 0.00000 -0.00095 -0.00095 2.95425 D3 2.69896 -0.00011 0.00000 0.00056 0.00056 2.69952 D4 -0.61706 -0.00008 0.00000 0.00139 0.00139 -0.61568 D5 -1.80788 -0.00004 0.00000 -0.00079 -0.00079 -1.80867 D6 1.15928 -0.00001 0.00000 0.00004 0.00004 1.15932 D7 -2.96024 -0.00002 0.00000 0.00023 0.00023 -2.96001 D8 -0.79820 -0.00005 0.00000 0.00024 0.00024 -0.79796 D9 1.20753 -0.00003 0.00000 -0.00018 -0.00018 1.20735 D10 0.58802 0.00006 0.00000 -0.00197 -0.00197 0.58605 D11 2.75005 0.00003 0.00000 -0.00195 -0.00195 2.74810 D12 -1.52740 0.00005 0.00000 -0.00237 -0.00237 -1.52978 D13 -1.17282 -0.00001 0.00000 -0.00151 -0.00150 -1.17432 D14 0.98921 -0.00004 0.00000 -0.00149 -0.00149 0.98773 D15 2.99494 -0.00002 0.00000 -0.00191 -0.00191 2.99304 D16 -0.81865 -0.00001 0.00000 0.00215 0.00215 -0.81650 D17 3.13479 -0.00001 0.00000 0.00041 0.00040 3.13519 D18 1.12486 0.00008 0.00000 0.00067 0.00069 1.12556 D19 1.31276 0.00005 0.00000 0.00238 0.00239 1.31515 D20 -1.01698 0.00005 0.00000 0.00064 0.00063 -1.01634 D21 -3.02691 0.00015 0.00000 0.00091 0.00093 -3.02598 D22 -2.85045 0.00002 0.00000 0.00216 0.00216 -2.84829 D23 1.10299 0.00002 0.00000 0.00042 0.00041 1.10340 D24 -0.90694 0.00011 0.00000 0.00068 0.00071 -0.90623 D25 -2.96908 -0.00003 0.00000 -0.00052 -0.00052 -2.96961 D26 -0.00009 0.00000 0.00000 0.00024 0.00024 0.00015 D27 -0.00008 0.00000 0.00000 0.00025 0.00025 0.00017 D28 2.96892 0.00003 0.00000 0.00101 0.00101 2.96993 D29 -2.95523 -0.00002 0.00000 0.00088 0.00088 -2.95435 D30 0.61714 0.00008 0.00000 -0.00139 -0.00139 0.61575 D31 -1.15924 0.00001 0.00000 -0.00035 -0.00035 -1.15959 D32 0.01193 0.00001 0.00000 0.00169 0.00169 0.01362 D33 -2.69889 0.00011 0.00000 -0.00059 -0.00059 -2.69947 D34 1.80792 0.00004 0.00000 0.00046 0.00046 1.80838 D35 1.52754 -0.00005 0.00000 0.00126 0.00126 1.52880 D36 -2.74992 -0.00003 0.00000 0.00085 0.00085 -2.74907 D37 -0.58789 -0.00006 0.00000 0.00095 0.00095 -0.58694 D38 -1.20729 0.00003 0.00000 -0.00088 -0.00088 -1.20817 D39 0.79844 0.00005 0.00000 -0.00129 -0.00129 0.79715 D40 2.96047 0.00002 0.00000 -0.00119 -0.00120 2.95927 D41 -2.99473 0.00002 0.00000 0.00089 0.00088 -2.99385 D42 -0.98900 0.00004 0.00000 0.00048 0.00048 -0.98853 D43 1.17303 0.00001 0.00000 0.00057 0.00057 1.17360 D44 1.01698 -0.00005 0.00000 -0.00063 -0.00063 1.01636 D45 -1.31276 -0.00005 0.00000 -0.00235 -0.00236 -1.31512 D46 3.02692 -0.00015 0.00000 -0.00088 -0.00090 3.02601 D47 -3.13479 0.00001 0.00000 -0.00039 -0.00038 -3.13517 D48 0.81865 0.00001 0.00000 -0.00211 -0.00211 0.81654 D49 -1.12485 -0.00009 0.00000 -0.00063 -0.00065 -1.12551 D50 -1.10300 -0.00002 0.00000 -0.00032 -0.00031 -1.10331 D51 2.85044 -0.00002 0.00000 -0.00204 -0.00204 2.84839 D52 0.90693 -0.00011 0.00000 -0.00056 -0.00059 0.90635 D53 -0.00010 0.00000 0.00000 0.00070 0.00070 0.00060 D54 -2.15543 0.00002 0.00000 0.00038 0.00039 -2.15504 D55 2.09900 0.00003 0.00000 0.00110 0.00110 2.10010 D56 -2.09921 -0.00003 0.00000 0.00041 0.00041 -2.09880 D57 2.02865 -0.00001 0.00000 0.00009 0.00009 2.02874 D58 -0.00011 0.00000 0.00000 0.00081 0.00081 0.00070 D59 2.15522 -0.00002 0.00000 0.00110 0.00110 2.15633 D60 -0.00010 0.00000 0.00000 0.00079 0.00079 0.00069 D61 -2.02886 0.00001 0.00000 0.00151 0.00151 -2.02735 D62 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D63 1.81002 0.00011 0.00000 -0.00318 -0.00318 1.80684 D64 -1.93082 0.00002 0.00000 -0.00005 -0.00006 -1.93088 D65 -1.80995 -0.00011 0.00000 0.00338 0.00339 -1.80656 D66 0.00009 0.00000 0.00000 0.00017 0.00017 0.00026 D67 2.54244 -0.00009 0.00000 0.00329 0.00328 2.54572 D68 1.93075 -0.00002 0.00000 0.00016 0.00017 1.93092 D69 -2.54240 0.00009 0.00000 -0.00306 -0.00305 -2.54545 D70 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00002 D71 1.97647 -0.00017 0.00000 -0.01722 -0.01722 1.95924 D72 -2.68821 -0.00003 0.00000 -0.02055 -0.02054 -2.70875 D73 -0.01524 -0.00012 0.00000 -0.01670 -0.01670 -0.03194 D74 -1.97639 0.00017 0.00000 0.01696 0.01696 -1.95943 D75 0.01532 0.00012 0.00000 0.01659 0.01660 0.03192 D76 2.68817 0.00003 0.00000 0.02034 0.02034 2.70851 D77 0.02417 0.00019 0.00000 0.02635 0.02635 0.05052 D78 2.05379 0.00012 0.00000 0.02464 0.02462 2.07841 D79 -2.01959 0.00013 0.00000 0.02545 0.02546 -1.99413 D80 -0.02420 -0.00019 0.00000 -0.02632 -0.02631 -0.05051 D81 -2.05382 -0.00012 0.00000 -0.02459 -0.02457 -2.07839 D82 2.01956 -0.00013 0.00000 -0.02540 -0.02542 1.99414 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.063060 0.001800 NO RMS Displacement 0.008238 0.001200 NO Predicted change in Energy=-8.794420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.088431 -1.354976 0.065982 2 1 0 0.928902 -2.428882 -0.025896 3 6 0 2.015328 -0.703686 -0.740590 4 1 0 2.607755 -1.249356 -1.468179 5 6 0 2.015400 0.702394 -0.741534 6 1 0 2.607745 1.247048 -1.469941 7 6 0 1.088650 1.354782 0.064337 8 1 0 0.929197 2.428588 -0.028813 9 6 0 0.701417 0.771217 1.399176 10 1 0 1.422054 1.143409 2.157130 11 1 0 -0.289262 1.161135 1.708377 12 6 0 0.700834 -0.769771 1.399996 13 1 0 -0.290363 -1.158608 1.708934 14 1 0 1.420637 -1.141746 2.158834 15 6 0 -0.639044 -0.700871 -1.025134 16 1 0 -0.382225 -1.417999 -1.781370 17 6 0 -0.638787 0.699900 -1.025860 18 1 0 -0.381879 1.416092 -1.782965 19 8 0 -1.702906 -1.164921 -0.220357 20 8 0 -1.702484 1.165153 -0.221534 21 6 0 -2.366639 0.000524 0.336673 22 1 0 -3.408438 0.000526 -0.011157 23 1 0 -2.224603 0.001051 1.424895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089571 0.000000 3 C 1.390639 2.160420 0.000000 4 H 2.161747 2.507989 1.085408 0.000000 5 C 2.396691 3.390798 1.406080 2.165231 0.000000 6 H 3.381997 4.291415 2.165242 2.496405 1.085402 7 C 2.709759 3.788110 2.396650 3.381984 1.390648 8 H 3.788100 4.857471 3.390789 4.291457 2.160452 9 C 2.539268 3.510444 2.912096 3.992313 2.512753 10 H 3.275077 4.215456 3.487193 4.502674 2.991456 11 H 3.305497 4.168915 3.845274 4.928862 3.394697 12 C 1.507411 2.199507 2.512841 3.477467 2.912302 13 H 2.153817 2.471809 3.394604 4.301322 3.845083 14 H 2.129755 2.582938 2.992025 3.817859 3.488084 15 C 2.145358 2.538298 2.669582 3.322473 3.015900 16 H 2.362099 2.413012 2.709562 3.011065 3.365402 17 C 2.897916 3.639623 3.015918 3.812517 2.669374 18 H 3.641324 4.425976 3.365502 4.017663 2.709407 19 O 2.812415 2.926060 3.782678 4.488429 4.193363 20 O 3.771330 4.458650 4.193341 5.095306 3.782487 21 C 3.721312 4.110239 4.567061 5.437305 4.566992 22 H 4.697358 4.971395 5.517720 6.315038 5.517616 23 H 3.829054 4.237212 4.812796 5.769322 4.812787 6 7 8 9 10 6 H 0.000000 7 C 2.161773 0.000000 8 H 2.508068 1.089570 0.000000 9 C 3.477403 1.507413 2.199527 0.000000 10 H 3.817361 2.129700 2.583204 1.110107 0.000000 11 H 4.301363 2.153835 2.471621 1.108642 1.769264 12 C 3.992543 2.539313 3.510434 1.540988 2.180290 13 H 4.928636 3.305073 4.168342 2.191758 2.903882 14 H 4.503728 3.275635 4.215993 2.180317 2.285156 15 C 3.812332 2.897858 3.639444 3.137062 4.216195 16 H 4.017385 3.641212 4.425779 4.010339 5.032695 17 C 3.322130 2.145097 2.537921 2.771648 3.817747 18 H 3.010716 2.361935 2.412699 3.422779 4.341990 19 O 5.095171 3.771305 4.458472 3.486013 4.554800 20 O 4.488129 2.812137 2.925604 2.925855 3.926990 21 C 5.437110 3.721183 4.109941 3.337043 4.355967 22 H 6.314770 4.697181 4.971004 4.412926 5.416761 23 H 5.769243 3.829015 4.237058 3.025792 3.890920 11 12 13 14 15 11 H 0.000000 12 C 2.191754 0.000000 13 H 2.319743 1.108652 0.000000 14 H 2.903434 1.110098 1.769242 0.000000 15 C 3.325883 2.771512 2.793964 3.817632 0.000000 16 H 4.340381 3.422617 3.501135 4.341870 1.073369 17 C 2.794809 3.136765 3.324838 4.216060 1.400771 18 H 3.501863 4.010175 4.339449 5.032830 2.263177 19 O 3.336007 2.925689 2.391126 3.926526 1.412378 20 O 2.392022 3.485575 3.334765 4.554319 2.293191 21 C 2.746650 3.336676 2.745471 4.355286 2.308908 22 H 3.746074 4.412577 3.744957 5.416052 3.031444 23 H 2.274138 3.025388 2.273054 3.890042 3.001555 16 17 18 19 20 16 H 0.000000 17 C 2.263209 0.000000 18 H 2.834092 1.073378 0.000000 19 O 2.060342 2.293195 3.293704 0.000000 20 O 3.293759 1.412392 2.060348 2.330075 0.000000 21 C 3.230512 2.308916 3.230475 1.452269 1.452259 22 H 3.782041 3.031454 3.781956 2.076264 2.076269 23 H 3.960833 3.001566 3.960850 2.082909 2.082899 21 22 23 21 C 0.000000 22 H 1.098331 0.000000 23 H 1.097453 1.861105 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 -1.094344 1.354913 0.101337 2 1 0 -0.935366 2.428783 0.008090 3 6 0 -2.024905 0.703047 -0.700539 4 1 0 -2.620769 1.248224 -1.425685 5 6 0 -2.024819 -0.703034 -0.700659 6 1 0 -2.620481 -1.248180 -1.425987 7 6 0 -1.094260 -1.354846 0.101277 8 1 0 -0.935119 -2.428689 0.008015 9 6 0 -0.700895 -0.770456 1.433961 10 1 0 -1.417959 -1.142285 2.195473 11 1 0 0.291255 -1.160082 1.738782 12 6 0 -0.700485 0.770532 1.433877 13 1 0 0.292093 1.159661 1.737978 14 1 0 -1.416796 1.142871 2.195834 15 6 0 0.628117 0.700362 -0.997413 16 1 0 0.367704 1.417019 -1.752866 17 6 0 0.628017 -0.700409 -0.997318 18 1 0 0.367676 -1.417073 -1.752802 19 8 0 1.695654 1.165002 -0.197860 20 8 0 1.695494 -1.165072 -0.197672 21 6 0 2.362102 -0.000042 0.356760 22 1 0 3.402274 -0.000132 0.004093 23 1 0 2.225125 0.000052 1.445631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9007699 1.0982019 1.0233074 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3911350998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000012 0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543154675159E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9999 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 0.000297483 0.000009807 0.000053228 2 1 -0.000019373 0.000011678 -0.000003423 3 6 -0.000149454 -0.000465276 0.000028725 4 1 -0.000007655 0.000009217 0.000003495 5 6 -0.000147939 0.000459574 0.000033528 6 1 -0.000004403 -0.000009000 0.000006043 7 6 0.000295312 -0.000012810 0.000044486 8 1 -0.000015433 -0.000009204 -0.000000711 9 6 -0.000012766 -0.000008966 0.000019235 10 1 0.000008009 -0.000012718 -0.000015240 11 1 0.000017600 0.000031994 0.000019387 12 6 -0.000007169 0.000012246 0.000008618 13 1 0.000021452 -0.000035908 0.000023871 14 1 0.000011219 0.000015049 -0.000017412 15 6 -0.000069127 0.000252679 -0.000044226 16 1 0.000028796 0.000013956 0.000018088 17 6 -0.000072611 -0.000251145 -0.000040638 18 1 0.000025637 -0.000013917 0.000015738 19 8 -0.000037387 -0.000081035 -0.000089035 20 8 -0.000041595 0.000081912 -0.000089789 21 6 -0.000145782 0.000001541 -0.000046451 22 1 -0.000016654 0.000000286 0.000062003 23 1 0.000041841 0.000000040 0.000010480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465276 RMS 0.000112071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297064 RMS 0.000049997 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09052 0.00211 0.00290 0.00423 0.00780 Eigenvalues --- 0.01040 0.01233 0.01515 0.01776 0.02146 Eigenvalues --- 0.02476 0.02547 0.02588 0.02706 0.03042 Eigenvalues --- 0.03095 0.03252 0.03409 0.03450 0.03812 Eigenvalues --- 0.04696 0.04803 0.04812 0.05426 0.06125 Eigenvalues --- 0.06559 0.06599 0.06990 0.07111 0.07600 Eigenvalues --- 0.08016 0.09162 0.09568 0.09816 0.09859 Eigenvalues --- 0.09958 0.10471 0.12015 0.14827 0.22711 Eigenvalues --- 0.25110 0.25440 0.25750 0.26241 0.26637 Eigenvalues --- 0.26647 0.27024 0.27603 0.27615 0.27988 Eigenvalues --- 0.28155 0.28359 0.31976 0.34281 0.34772 Eigenvalues --- 0.34802 0.36765 0.37428 0.38173 0.48751 Eigenvalues --- 0.60893 0.66147 0.67052 Eigenvectors required to have negative eigenvalues: R4 R11 R6 D67 D69 1 0.58327 0.58310 0.16969 0.15073 -0.15057 D72 D76 D65 D63 R18 1 -0.12519 0.12506 0.12068 -0.12058 -0.11993 RFO step: Lambda0=1.189868496D-06 Lambda=-4.83351652D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178279 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05899 -0.00001 0.00000 0.00003 0.00003 2.05902 R2 2.62793 -0.00020 0.00000 0.00005 0.00005 2.62798 R3 2.84859 0.00003 0.00000 -0.00002 -0.00002 2.84857 R4 4.05414 0.00019 0.00000 -0.00175 -0.00175 4.05239 R5 2.05112 -0.00001 0.00000 -0.00012 -0.00012 2.05101 R6 2.65711 0.00030 0.00000 0.00042 0.00042 2.65753 R7 2.05111 -0.00001 0.00000 -0.00011 -0.00011 2.05101 R8 2.62794 -0.00020 0.00000 0.00005 0.00005 2.62800 R9 2.05899 -0.00001 0.00000 0.00005 0.00005 2.05903 R10 2.84860 0.00003 0.00000 0.00001 0.00001 2.84860 R11 4.05365 0.00020 0.00000 -0.00163 -0.00163 4.05201 R12 2.09780 -0.00001 0.00000 0.00005 0.00005 2.09784 R13 2.09503 0.00000 0.00000 -0.00007 -0.00007 2.09496 R14 2.91205 0.00005 0.00000 -0.00009 -0.00009 2.91196 R15 2.09505 0.00000 0.00000 -0.00008 -0.00008 2.09497 R16 2.09778 -0.00001 0.00000 0.00006 0.00006 2.09784 R17 2.02837 -0.00002 0.00000 0.00013 0.00013 2.02851 R18 2.64707 -0.00010 0.00000 0.00002 0.00003 2.64710 R19 2.66901 0.00005 0.00000 0.00006 0.00006 2.66906 R20 2.02839 -0.00001 0.00000 0.00013 0.00013 2.02852 R21 2.66903 0.00006 0.00000 0.00006 0.00006 2.66909 R22 2.74439 0.00004 0.00000 0.00009 0.00009 2.74448 R23 2.74437 0.00004 0.00000 0.00009 0.00009 2.74446 R24 2.07554 0.00000 0.00000 -0.00027 -0.00027 2.07527 R25 2.07388 0.00002 0.00000 0.00027 0.00027 2.07415 A1 2.10631 -0.00002 0.00000 -0.00001 -0.00001 2.10630 A2 2.00382 0.00001 0.00000 -0.00021 -0.00021 2.00361 A3 1.71098 0.00000 0.00000 0.00010 0.00010 1.71108 A4 2.09769 0.00002 0.00000 0.00013 0.00013 2.09781 A5 1.66988 -0.00008 0.00000 -0.00138 -0.00138 1.66849 A6 1.69580 0.00007 0.00000 0.00160 0.00160 1.69740 A7 2.11431 0.00001 0.00000 0.00027 0.00027 2.11458 A8 2.05868 -0.00001 0.00000 -0.00023 -0.00023 2.05846 A9 2.09700 0.00000 0.00000 0.00004 0.00004 2.09704 A10 2.09703 0.00000 0.00000 0.00002 0.00002 2.09705 A11 2.05862 -0.00001 0.00000 -0.00016 -0.00016 2.05846 A12 2.11434 0.00001 0.00000 0.00023 0.00023 2.11457 A13 2.10636 -0.00002 0.00000 -0.00006 -0.00006 2.10630 A14 2.09755 0.00002 0.00000 0.00022 0.00022 2.09777 A15 1.66989 -0.00008 0.00000 -0.00130 -0.00130 1.66858 A16 2.00385 0.00001 0.00000 -0.00027 -0.00027 2.00358 A17 1.71083 0.00000 0.00000 0.00024 0.00024 1.71106 A18 1.69611 0.00007 0.00000 0.00141 0.00141 1.69752 A19 1.88394 -0.00001 0.00000 -0.00011 -0.00011 1.88383 A20 1.91810 0.00000 0.00000 0.00004 0.00004 1.91815 A21 1.96893 -0.00001 0.00000 -0.00010 -0.00010 1.96883 A22 1.84600 -0.00001 0.00000 -0.00010 -0.00010 1.84590 A23 1.91257 0.00001 0.00000 -0.00022 -0.00022 1.91235 A24 1.92967 0.00001 0.00000 0.00048 0.00048 1.93015 A25 1.96888 0.00000 0.00000 -0.00003 -0.00003 1.96885 A26 1.91807 0.00000 0.00000 0.00005 0.00005 1.91812 A27 1.88403 -0.00001 0.00000 -0.00016 -0.00016 1.88386 A28 1.92967 0.00001 0.00000 0.00048 0.00048 1.93014 A29 1.91262 0.00001 0.00000 -0.00027 -0.00027 1.91235 A30 1.84596 -0.00001 0.00000 -0.00009 -0.00009 1.84587 A31 1.53275 -0.00004 0.00000 -0.00034 -0.00034 1.53242 A32 1.88074 0.00001 0.00000 0.00018 0.00018 1.88092 A33 1.78907 0.00006 0.00000 0.00293 0.00293 1.79201 A34 2.30191 0.00002 0.00000 -0.00056 -0.00056 2.30135 A35 1.94138 -0.00003 0.00000 -0.00066 -0.00066 1.94072 A36 1.90603 0.00000 0.00000 -0.00008 -0.00009 1.90594 A37 1.88092 0.00000 0.00000 -0.00003 -0.00003 1.88089 A38 1.53282 -0.00004 0.00000 -0.00017 -0.00017 1.53265 A39 1.78902 0.00006 0.00000 0.00297 0.00297 1.79199 A40 2.30183 0.00002 0.00000 -0.00054 -0.00054 2.30129 A41 1.90601 0.00001 0.00000 -0.00008 -0.00008 1.90594 A42 1.94136 -0.00003 0.00000 -0.00068 -0.00068 1.94068 A43 1.87459 0.00003 0.00000 0.00001 0.00000 1.87459 A44 1.87459 0.00003 0.00000 0.00000 -0.00001 1.87458 A45 1.86201 -0.00006 0.00000 -0.00030 -0.00031 1.86171 A46 1.88814 0.00004 0.00000 0.00041 0.00041 1.88855 A47 1.89818 -0.00001 0.00000 -0.00032 -0.00031 1.89787 A48 1.88816 0.00004 0.00000 0.00039 0.00040 1.88855 A49 1.89818 -0.00001 0.00000 -0.00030 -0.00030 1.89788 A50 2.02282 -0.00001 0.00000 0.00008 0.00008 2.02290 D1 -0.01374 -0.00002 0.00000 -0.00039 -0.00039 -0.01414 D2 2.95425 0.00000 0.00000 0.00018 0.00018 2.95442 D3 2.69952 0.00000 0.00000 -0.00069 -0.00069 2.69883 D4 -0.61568 0.00001 0.00000 -0.00012 -0.00012 -0.61580 D5 -1.80867 0.00004 0.00000 0.00037 0.00037 -1.80830 D6 1.15932 0.00005 0.00000 0.00094 0.00094 1.16026 D7 -2.96001 0.00000 0.00000 0.00037 0.00037 -2.95964 D8 -0.79796 0.00001 0.00000 0.00101 0.00101 -0.79695 D9 1.20735 0.00000 0.00000 0.00084 0.00084 1.20819 D10 0.58605 0.00000 0.00000 0.00061 0.00061 0.58666 D11 2.74810 0.00001 0.00000 0.00125 0.00125 2.74935 D12 -1.52978 0.00000 0.00000 0.00108 0.00108 -1.52870 D13 -1.17432 0.00004 0.00000 0.00123 0.00123 -1.17309 D14 0.98773 0.00005 0.00000 0.00187 0.00187 0.98960 D15 2.99304 0.00004 0.00000 0.00170 0.00170 2.99473 D16 -0.81650 0.00000 0.00000 -0.00110 -0.00110 -0.81760 D17 3.13519 -0.00001 0.00000 -0.00041 -0.00041 3.13479 D18 1.12556 -0.00004 0.00000 -0.00172 -0.00172 1.12383 D19 1.31515 -0.00004 0.00000 -0.00141 -0.00141 1.31374 D20 -1.01634 -0.00005 0.00000 -0.00071 -0.00071 -1.01706 D21 -3.02598 -0.00008 0.00000 -0.00203 -0.00203 -3.02801 D22 -2.84829 -0.00002 0.00000 -0.00126 -0.00126 -2.84955 D23 1.10340 -0.00003 0.00000 -0.00056 -0.00056 1.10284 D24 -0.90623 -0.00006 0.00000 -0.00188 -0.00188 -0.90811 D25 -2.96961 -0.00001 0.00000 -0.00085 -0.00085 -2.97046 D26 0.00015 0.00000 0.00000 -0.00026 -0.00026 -0.00011 D27 0.00017 0.00000 0.00000 -0.00026 -0.00026 -0.00009 D28 2.96993 0.00001 0.00000 0.00033 0.00033 2.97026 D29 -2.95435 0.00001 0.00000 -0.00013 -0.00013 -2.95448 D30 0.61575 -0.00001 0.00000 0.00023 0.00023 0.61597 D31 -1.15959 -0.00005 0.00000 -0.00069 -0.00069 -1.16028 D32 0.01362 0.00002 0.00000 0.00045 0.00045 0.01407 D33 -2.69947 0.00000 0.00000 0.00080 0.00080 -2.69867 D34 1.80838 -0.00004 0.00000 -0.00011 -0.00011 1.80827 D35 1.52880 0.00000 0.00000 -0.00024 -0.00024 1.52856 D36 -2.74907 -0.00001 0.00000 -0.00040 -0.00040 -2.74946 D37 -0.58694 0.00000 0.00000 0.00019 0.00019 -0.58676 D38 -1.20817 0.00000 0.00000 0.00006 0.00006 -1.20811 D39 0.79715 -0.00001 0.00000 -0.00010 -0.00010 0.79705 D40 2.95927 0.00000 0.00000 0.00048 0.00048 2.95975 D41 -2.99385 -0.00004 0.00000 -0.00085 -0.00085 -2.99470 D42 -0.98853 -0.00005 0.00000 -0.00101 -0.00101 -0.98954 D43 1.17360 -0.00004 0.00000 -0.00043 -0.00043 1.17317 D44 1.01636 0.00004 0.00000 0.00084 0.00084 1.01720 D45 -1.31512 0.00004 0.00000 0.00150 0.00150 -1.31362 D46 3.02601 0.00008 0.00000 0.00211 0.00211 3.02812 D47 -3.13517 0.00000 0.00000 0.00053 0.00053 -3.13464 D48 0.81654 0.00000 0.00000 0.00119 0.00119 0.81773 D49 -1.12551 0.00004 0.00000 0.00180 0.00180 -1.12371 D50 -1.10331 0.00003 0.00000 0.00061 0.00061 -1.10270 D51 2.84839 0.00002 0.00000 0.00128 0.00128 2.84967 D52 0.90635 0.00006 0.00000 0.00188 0.00188 0.90823 D53 0.00060 0.00000 0.00000 -0.00057 -0.00057 0.00003 D54 -2.15504 -0.00001 0.00000 -0.00097 -0.00097 -2.15601 D55 2.10010 -0.00001 0.00000 -0.00098 -0.00098 2.09913 D56 -2.09880 0.00001 0.00000 -0.00020 -0.00020 -2.09900 D57 2.02874 0.00000 0.00000 -0.00060 -0.00060 2.02814 D58 0.00070 0.00000 0.00000 -0.00061 -0.00061 0.00009 D59 2.15633 0.00001 0.00000 -0.00022 -0.00022 2.15611 D60 0.00069 0.00000 0.00000 -0.00063 -0.00063 0.00006 D61 -2.02735 0.00000 0.00000 -0.00063 -0.00063 -2.02799 D62 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00009 D63 1.80684 -0.00004 0.00000 -0.00068 -0.00068 1.80616 D64 -1.93088 -0.00007 0.00000 -0.00351 -0.00351 -1.93439 D65 -1.80656 0.00004 0.00000 0.00050 0.00050 -1.80606 D66 0.00026 0.00000 0.00000 -0.00007 -0.00007 0.00019 D67 2.54572 -0.00003 0.00000 -0.00290 -0.00290 2.54283 D68 1.93092 0.00007 0.00000 0.00333 0.00333 1.93425 D69 -2.54545 0.00003 0.00000 0.00277 0.00277 -2.54268 D70 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D71 1.95924 0.00004 0.00000 -0.00303 -0.00303 1.95621 D72 -2.70875 0.00001 0.00000 -0.00239 -0.00239 -2.71114 D73 -0.03194 0.00000 0.00000 -0.00461 -0.00461 -0.03655 D74 -1.95943 -0.00003 0.00000 0.00334 0.00334 -1.95609 D75 0.03192 0.00000 0.00000 0.00471 0.00471 0.03662 D76 2.70851 -0.00001 0.00000 0.00250 0.00250 2.71101 D77 0.05052 0.00000 0.00000 0.00734 0.00734 0.05786 D78 2.07841 0.00004 0.00000 0.00785 0.00785 2.08626 D79 -1.99413 0.00005 0.00000 0.00802 0.00802 -1.98611 D80 -0.05051 0.00000 0.00000 -0.00738 -0.00738 -0.05789 D81 -2.07839 -0.00004 0.00000 -0.00790 -0.00790 -2.08629 D82 1.99414 -0.00005 0.00000 -0.00806 -0.00806 1.98608 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.008407 0.001800 NO RMS Displacement 0.001783 0.001200 NO Predicted change in Energy=-1.821724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087730 -1.354914 0.066744 2 1 0 0.927962 -2.428828 -0.024822 3 6 0 2.013895 -0.703856 -0.740903 4 1 0 2.605846 -1.249487 -1.468817 5 6 0 2.014065 0.702446 -0.741674 6 1 0 2.606211 1.247138 -1.470131 7 6 0 1.087961 1.354615 0.065165 8 1 0 0.928500 2.428481 -0.027567 9 6 0 0.701927 0.771128 1.400390 10 1 0 1.423406 1.143323 2.157575 11 1 0 -0.288302 1.161266 1.710630 12 6 0 0.701775 -0.769812 1.401265 13 1 0 -0.288555 -1.159397 1.711891 14 1 0 1.423110 -1.141290 2.158938 15 6 0 -0.638198 -0.700841 -1.025025 16 1 0 -0.380267 -1.417633 -1.781300 17 6 0 -0.637954 0.699943 -1.025871 18 1 0 -0.379899 1.415684 -1.783111 19 8 0 -1.705402 -1.164725 -0.224536 20 8 0 -1.705048 1.165159 -0.225982 21 6 0 -2.367481 0.000670 0.334682 22 1 0 -3.410503 0.000616 -0.009001 23 1 0 -2.221062 0.001317 1.422467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089588 0.000000 3 C 1.390666 2.160451 0.000000 4 H 2.161883 2.508239 1.085347 0.000000 5 C 2.396740 3.390925 1.406302 2.165406 0.000000 6 H 3.382077 4.291639 2.165407 2.496625 1.085346 7 C 2.709529 3.787894 2.396748 3.382074 1.390677 8 H 3.787918 4.857310 3.390939 4.291636 2.160462 9 C 2.539195 3.510276 2.912383 3.992511 2.512939 10 H 3.274972 4.215280 3.487395 4.502713 2.991471 11 H 3.305599 4.168916 3.845622 4.929169 3.394879 12 C 1.507398 2.199367 2.512945 3.477491 2.912359 13 H 2.153810 2.471344 3.394848 4.301463 3.845582 14 H 2.129646 2.582970 2.991564 3.817221 3.487426 15 C 2.144434 2.537559 2.667270 3.319907 3.013967 16 H 2.360978 2.412301 2.706273 3.007124 3.362794 17 C 2.897279 3.639148 3.013994 3.810343 2.667204 18 H 3.640345 4.425196 3.362870 4.014548 2.706356 19 O 2.814712 2.927875 3.783148 4.488016 4.193828 20 O 3.773071 4.459815 4.193912 5.094994 3.783099 21 C 3.721274 4.109945 4.566147 5.435944 4.566068 22 H 4.698648 4.972396 5.518700 6.315875 5.518633 23 H 3.824323 4.232800 4.807525 5.763946 4.807430 6 7 8 9 10 6 H 0.000000 7 C 2.161890 0.000000 8 H 2.508241 1.089594 0.000000 9 C 3.477467 1.507417 2.199367 0.000000 10 H 3.817074 2.129636 2.582907 1.110131 0.000000 11 H 4.301490 2.153843 2.471391 1.108606 1.769187 12 C 3.992478 2.539192 3.510277 1.540941 2.180102 13 H 4.929133 3.305565 4.168910 2.192034 2.903785 14 H 4.502717 3.275020 4.215295 2.180103 2.284614 15 C 3.810371 2.897074 3.638972 3.137716 4.216645 16 H 4.014584 3.640122 4.425047 4.010607 5.032541 17 C 3.319848 2.144233 2.537367 2.772560 3.818392 18 H 3.007194 2.361031 2.412385 3.423518 4.342245 19 O 5.094958 3.772782 4.459526 3.490436 4.559713 20 O 4.487937 2.814527 2.927615 2.931531 3.933071 21 C 5.435867 3.721006 4.109621 3.339252 4.358832 22 H 6.315818 4.698403 4.972104 4.414991 5.419087 23 H 5.763832 3.824045 4.232431 3.022740 3.889307 11 12 13 14 15 11 H 0.000000 12 C 2.192036 0.000000 13 H 2.320663 1.108611 0.000000 14 H 2.903735 1.110131 1.769174 0.000000 15 C 3.327714 2.772574 2.797005 3.818457 0.000000 16 H 4.341976 3.423332 3.503924 4.342121 1.073439 17 C 2.797055 3.137840 3.327848 4.216769 1.400784 18 H 3.504190 4.010818 4.342169 5.032764 2.262983 19 O 3.341149 2.931499 2.399424 3.933077 1.412408 20 O 2.399511 3.490679 3.341462 4.559926 2.293162 21 C 2.750128 3.339397 2.750344 4.358964 2.308970 22 H 3.748650 4.415114 3.748821 5.419200 3.034802 23 H 2.272461 3.022923 2.272796 3.889464 2.998117 16 17 18 19 20 16 H 0.000000 17 C 2.263008 0.000000 18 H 2.833318 1.073448 0.000000 19 O 2.059966 2.293158 3.293118 0.000000 20 O 3.293155 1.412423 2.059959 2.329885 0.000000 21 C 3.230787 2.308972 3.230758 1.452315 1.452307 22 H 3.786133 3.034817 3.786085 2.076498 2.076491 23 H 3.958038 2.998111 3.958036 2.082830 2.082831 21 22 23 21 C 0.000000 22 H 1.098186 0.000000 23 H 1.097596 1.861148 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 -1.094499 1.354757 0.100687 2 1 0 -0.935250 2.428636 0.007814 3 6 0 -2.022945 0.702871 -0.703668 4 1 0 -2.617207 1.247809 -1.430216 5 6 0 -2.022801 -0.703431 -0.703356 6 1 0 -2.617014 -1.248816 -1.429608 7 6 0 -1.094126 -1.354772 0.101194 8 1 0 -0.934704 -2.428674 0.008809 9 6 0 -0.704206 -0.770171 1.434802 10 1 0 -1.423320 -1.141943 2.194441 11 1 0 0.287039 -1.159849 1.742361 12 6 0 -0.704399 0.770770 1.434490 13 1 0 0.286774 1.160814 1.741835 14 1 0 -1.423534 1.142671 2.194045 15 6 0 0.628281 0.700227 -0.995768 16 1 0 0.367915 1.416379 -1.751815 17 6 0 0.628350 -0.700557 -0.995535 18 1 0 0.368179 -1.416939 -1.751444 19 8 0 1.697786 1.164966 -0.198852 20 8 0 1.697951 -1.164919 -0.198504 21 6 0 2.361807 0.000149 0.359268 22 1 0 3.403789 0.000171 0.012447 23 1 0 2.218662 0.000308 1.447489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999236 1.0975521 1.0230422 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3526012939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 0.000586 -0.000047 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543280051238E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9999 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 -0.000038314 -0.000025325 -0.000020554 2 1 -0.000000413 -0.000001454 -0.000001768 3 6 0.000059268 0.000022371 0.000021386 4 1 -0.000007898 0.000000552 -0.000004926 5 6 0.000058900 -0.000020801 0.000014969 6 1 -0.000009824 -0.000000743 -0.000006346 7 6 -0.000038294 0.000028443 -0.000013228 8 1 -0.000000728 0.000000228 -0.000003212 9 6 -0.000027890 0.000002045 -0.000001102 10 1 0.000002349 -0.000003240 -0.000005498 11 1 -0.000000944 -0.000006979 -0.000004609 12 6 -0.000032887 -0.000003388 0.000007800 13 1 -0.000002216 0.000008024 -0.000004021 14 1 0.000004043 0.000003196 -0.000006839 15 6 -0.000014517 -0.000127152 0.000004160 16 1 -0.000012240 0.000007717 -0.000016058 17 6 -0.000009008 0.000125850 0.000007144 18 1 -0.000009167 -0.000007405 -0.000013621 19 8 0.000039790 -0.000040904 0.000009758 20 8 0.000040181 0.000040004 0.000009878 21 6 0.000010177 -0.000000918 0.000032345 22 1 -0.000003343 -0.000000226 0.000003632 23 1 -0.000007026 0.000000104 -0.000009292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127152 RMS 0.000028783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088705 RMS 0.000017896 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09166 0.00206 0.00283 0.00294 0.00780 Eigenvalues --- 0.01040 0.01242 0.01515 0.01790 0.02145 Eigenvalues --- 0.02476 0.02547 0.02638 0.02706 0.03042 Eigenvalues --- 0.03097 0.03257 0.03446 0.03454 0.03812 Eigenvalues --- 0.04697 0.04803 0.04819 0.05453 0.06125 Eigenvalues --- 0.06559 0.06599 0.07052 0.07111 0.07668 Eigenvalues --- 0.08072 0.09162 0.09590 0.09815 0.09858 Eigenvalues --- 0.09963 0.10471 0.12013 0.14826 0.22729 Eigenvalues --- 0.25108 0.25440 0.25747 0.26241 0.26637 Eigenvalues --- 0.26647 0.27026 0.27604 0.27613 0.27988 Eigenvalues --- 0.28155 0.28359 0.31981 0.34262 0.34771 Eigenvalues --- 0.34809 0.36782 0.37410 0.38176 0.48745 Eigenvalues --- 0.60892 0.66162 0.67072 Eigenvectors required to have negative eigenvalues: R4 R11 R6 D67 D69 1 0.58298 0.58281 0.17053 0.15141 -0.15113 D72 D76 D65 R18 D63 1 -0.12190 0.12167 0.12062 -0.12047 -0.12041 RFO step: Lambda0=1.991210725D-08 Lambda=-5.26764786D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093625 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 0.00000 0.00000 -0.00003 -0.00003 2.05899 R2 2.62798 0.00004 0.00000 -0.00003 -0.00003 2.62795 R3 2.84857 0.00001 0.00000 0.00007 0.00007 2.84864 R4 4.05239 -0.00003 0.00000 0.00029 0.00029 4.05269 R5 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R6 2.65753 0.00002 0.00000 0.00010 0.00010 2.65763 R7 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R8 2.62800 0.00004 0.00000 -0.00003 -0.00003 2.62797 R9 2.05903 0.00000 0.00000 -0.00003 -0.00003 2.05900 R10 2.84860 0.00000 0.00000 0.00005 0.00005 2.84865 R11 4.05201 -0.00003 0.00000 0.00045 0.00045 4.05246 R12 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R13 2.09496 0.00000 0.00000 -0.00003 -0.00003 2.09493 R14 2.91196 0.00000 0.00000 0.00005 0.00005 2.91201 R15 2.09497 0.00000 0.00000 -0.00005 -0.00005 2.09492 R16 2.09784 0.00000 0.00000 0.00001 0.00001 2.09785 R17 2.02851 0.00000 0.00000 -0.00002 -0.00002 2.02848 R18 2.64710 0.00009 0.00000 0.00010 0.00010 2.64720 R19 2.66906 -0.00002 0.00000 -0.00007 -0.00007 2.66900 R20 2.02852 0.00000 0.00000 -0.00003 -0.00003 2.02849 R21 2.66909 -0.00002 0.00000 -0.00007 -0.00007 2.66902 R22 2.74448 0.00005 0.00000 0.00007 0.00007 2.74455 R23 2.74446 0.00005 0.00000 0.00008 0.00008 2.74454 R24 2.07527 0.00000 0.00000 -0.00001 -0.00001 2.07526 R25 2.07415 -0.00001 0.00000 -0.00004 -0.00004 2.07412 A1 2.10630 0.00001 0.00000 0.00010 0.00010 2.10641 A2 2.00361 0.00001 0.00000 0.00011 0.00011 2.00371 A3 1.71108 0.00000 0.00000 -0.00029 -0.00029 1.71078 A4 2.09781 -0.00001 0.00000 -0.00022 -0.00022 2.09759 A5 1.66849 0.00005 0.00000 0.00059 0.00059 1.66909 A6 1.69740 -0.00005 0.00000 -0.00030 -0.00030 1.69710 A7 2.11458 0.00000 0.00000 -0.00002 -0.00002 2.11456 A8 2.05846 0.00000 0.00000 0.00003 0.00003 2.05849 A9 2.09704 0.00000 0.00000 -0.00008 -0.00008 2.09697 A10 2.09705 0.00000 0.00000 -0.00008 -0.00008 2.09697 A11 2.05846 0.00000 0.00000 0.00004 0.00004 2.05849 A12 2.11457 0.00000 0.00000 -0.00002 -0.00002 2.11455 A13 2.10630 0.00001 0.00000 0.00008 0.00008 2.10638 A14 2.09777 -0.00001 0.00000 -0.00016 -0.00016 2.09761 A15 1.66858 0.00005 0.00000 0.00056 0.00056 1.66914 A16 2.00358 0.00001 0.00000 0.00011 0.00011 2.00369 A17 1.71106 0.00000 0.00000 -0.00022 -0.00022 1.71084 A18 1.69752 -0.00005 0.00000 -0.00045 -0.00045 1.69707 A19 1.88383 -0.00001 0.00000 -0.00009 -0.00009 1.88374 A20 1.91815 0.00000 0.00000 0.00008 0.00008 1.91822 A21 1.96883 0.00001 0.00000 0.00003 0.00003 1.96886 A22 1.84590 0.00001 0.00000 0.00003 0.00003 1.84593 A23 1.91235 -0.00001 0.00000 -0.00009 -0.00009 1.91226 A24 1.93015 0.00000 0.00000 0.00004 0.00004 1.93019 A25 1.96885 0.00001 0.00000 0.00002 0.00002 1.96887 A26 1.91812 0.00000 0.00000 0.00012 0.00012 1.91823 A27 1.88386 -0.00001 0.00000 -0.00015 -0.00015 1.88371 A28 1.93014 0.00000 0.00000 0.00004 0.00004 1.93019 A29 1.91235 -0.00001 0.00000 -0.00010 -0.00010 1.91224 A30 1.84587 0.00001 0.00000 0.00007 0.00007 1.84594 A31 1.53242 0.00003 0.00000 0.00058 0.00058 1.53300 A32 1.88092 0.00000 0.00000 -0.00005 -0.00005 1.88087 A33 1.79201 -0.00004 0.00000 -0.00089 -0.00089 1.79112 A34 2.30135 -0.00002 0.00000 -0.00014 -0.00014 2.30121 A35 1.94072 0.00001 0.00000 0.00023 0.00023 1.94095 A36 1.90594 0.00001 0.00000 0.00003 0.00003 1.90598 A37 1.88089 0.00000 0.00000 0.00003 0.00003 1.88092 A38 1.53265 0.00002 0.00000 0.00041 0.00041 1.53306 A39 1.79199 -0.00004 0.00000 -0.00084 -0.00084 1.79115 A40 2.30129 -0.00002 0.00000 -0.00012 -0.00012 2.30117 A41 1.90594 0.00001 0.00000 0.00002 0.00002 1.90596 A42 1.94068 0.00001 0.00000 0.00025 0.00025 1.94092 A43 1.87459 -0.00003 0.00000 -0.00007 -0.00007 1.87451 A44 1.87458 -0.00003 0.00000 -0.00007 -0.00007 1.87451 A45 1.86171 0.00003 0.00000 0.00005 0.00005 1.86175 A46 1.88855 -0.00001 0.00000 0.00000 0.00000 1.88855 A47 1.89787 0.00000 0.00000 0.00002 0.00002 1.89789 A48 1.88855 -0.00001 0.00000 0.00000 0.00000 1.88855 A49 1.89788 0.00000 0.00000 0.00002 0.00002 1.89790 A50 2.02290 0.00000 0.00000 -0.00008 -0.00008 2.02282 D1 -0.01414 0.00001 0.00000 0.00016 0.00016 -0.01398 D2 2.95442 0.00000 0.00000 -0.00028 -0.00028 2.95415 D3 2.69883 0.00001 0.00000 0.00015 0.00015 2.69898 D4 -0.61580 0.00000 0.00000 -0.00029 -0.00029 -0.61609 D5 -1.80830 -0.00002 0.00000 0.00011 0.00011 -1.80819 D6 1.16026 -0.00003 0.00000 -0.00033 -0.00033 1.15993 D7 -2.95964 0.00000 0.00000 0.00033 0.00033 -2.95931 D8 -0.79695 0.00000 0.00000 0.00049 0.00049 -0.79645 D9 1.20819 0.00001 0.00000 0.00055 0.00055 1.20874 D10 0.58666 0.00000 0.00000 0.00033 0.00033 0.58700 D11 2.74935 0.00000 0.00000 0.00050 0.00050 2.74985 D12 -1.52870 0.00001 0.00000 0.00056 0.00056 -1.52814 D13 -1.17309 -0.00002 0.00000 -0.00013 -0.00013 -1.17322 D14 0.98960 -0.00002 0.00000 0.00003 0.00003 0.98963 D15 2.99473 -0.00002 0.00000 0.00009 0.00009 2.99483 D16 -0.81760 0.00000 0.00000 0.00010 0.00010 -0.81750 D17 3.13479 0.00000 0.00000 0.00003 0.00003 3.13482 D18 1.12383 0.00001 0.00000 0.00043 0.00043 1.12426 D19 1.31374 0.00001 0.00000 0.00028 0.00028 1.31402 D20 -1.01706 0.00002 0.00000 0.00021 0.00021 -1.01684 D21 -3.02801 0.00003 0.00000 0.00061 0.00061 -3.02740 D22 -2.84955 0.00000 0.00000 0.00012 0.00012 -2.84943 D23 1.10284 0.00001 0.00000 0.00005 0.00005 1.10289 D24 -0.90811 0.00002 0.00000 0.00045 0.00045 -0.90767 D25 -2.97046 0.00001 0.00000 0.00046 0.00046 -2.97000 D26 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D27 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00006 D28 2.97026 -0.00001 0.00000 -0.00039 -0.00039 2.96987 D29 -2.95448 0.00000 0.00000 0.00028 0.00028 -2.95420 D30 0.61597 0.00000 0.00000 0.00016 0.00016 0.61613 D31 -1.16028 0.00003 0.00000 0.00038 0.00038 -1.15990 D32 0.01407 -0.00001 0.00000 -0.00015 -0.00015 0.01391 D33 -2.69867 -0.00001 0.00000 -0.00027 -0.00027 -2.69894 D34 1.80827 0.00002 0.00000 -0.00005 -0.00005 1.80822 D35 1.52856 -0.00001 0.00000 -0.00023 -0.00023 1.52834 D36 -2.74946 0.00000 0.00000 -0.00020 -0.00020 -2.74966 D37 -0.58676 0.00000 0.00000 -0.00008 -0.00008 -0.58683 D38 -1.20811 -0.00001 0.00000 -0.00034 -0.00034 -1.20845 D39 0.79705 -0.00001 0.00000 -0.00031 -0.00031 0.79674 D40 2.95975 0.00000 0.00000 -0.00018 -0.00018 2.95957 D41 -2.99470 0.00002 0.00000 0.00012 0.00012 -2.99458 D42 -0.98954 0.00002 0.00000 0.00014 0.00014 -0.98939 D43 1.17317 0.00002 0.00000 0.00027 0.00027 1.17344 D44 1.01720 -0.00002 0.00000 -0.00036 -0.00036 1.01684 D45 -1.31362 -0.00001 0.00000 -0.00040 -0.00040 -1.31402 D46 3.02812 -0.00003 0.00000 -0.00070 -0.00070 3.02742 D47 -3.13464 0.00000 0.00000 -0.00019 -0.00019 -3.13483 D48 0.81773 0.00000 0.00000 -0.00023 -0.00023 0.81750 D49 -1.12371 -0.00001 0.00000 -0.00054 -0.00054 -1.12425 D50 -1.10270 -0.00001 0.00000 -0.00022 -0.00022 -1.10292 D51 2.84967 0.00000 0.00000 -0.00026 -0.00026 2.84941 D52 0.90823 -0.00002 0.00000 -0.00057 -0.00057 0.90766 D53 0.00003 0.00000 0.00000 -0.00015 -0.00015 -0.00012 D54 -2.15601 0.00000 0.00000 -0.00036 -0.00036 -2.15637 D55 2.09913 -0.00001 0.00000 -0.00040 -0.00040 2.09872 D56 -2.09900 0.00000 0.00000 0.00000 0.00000 -2.09900 D57 2.02814 0.00000 0.00000 -0.00020 -0.00020 2.02794 D58 0.00009 0.00000 0.00000 -0.00025 -0.00025 -0.00016 D59 2.15611 0.00000 0.00000 -0.00001 -0.00001 2.15610 D60 0.00006 0.00000 0.00000 -0.00021 -0.00021 -0.00015 D61 -2.02799 0.00000 0.00000 -0.00026 -0.00026 -2.02824 D62 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00001 D63 1.80616 0.00003 0.00000 0.00063 0.00063 1.80679 D64 -1.93439 0.00004 0.00000 0.00103 0.00103 -1.93336 D65 -1.80606 -0.00002 0.00000 -0.00064 -0.00064 -1.80669 D66 0.00019 0.00000 0.00000 -0.00009 -0.00009 0.00010 D67 2.54283 0.00001 0.00000 0.00031 0.00031 2.54314 D68 1.93425 -0.00004 0.00000 -0.00096 -0.00096 1.93329 D69 -2.54268 -0.00002 0.00000 -0.00041 -0.00041 -2.54310 D70 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D71 1.95621 -0.00002 0.00000 -0.00084 -0.00084 1.95537 D72 -2.71114 0.00000 0.00000 -0.00050 -0.00050 -2.71164 D73 -0.03655 0.00000 0.00000 -0.00037 -0.00037 -0.03692 D74 -1.95609 0.00001 0.00000 0.00075 0.00075 -1.95534 D75 0.03662 0.00000 0.00000 0.00039 0.00039 0.03701 D76 2.71101 0.00000 0.00000 0.00058 0.00058 2.71160 D77 0.05786 0.00000 0.00000 0.00059 0.00059 0.05846 D78 2.08626 0.00001 0.00000 0.00062 0.00062 2.08688 D79 -1.98611 -0.00001 0.00000 0.00054 0.00054 -1.98558 D80 -0.05789 0.00000 0.00000 -0.00060 -0.00060 -0.05849 D81 -2.08629 -0.00001 0.00000 -0.00063 -0.00063 -2.08692 D82 1.98608 0.00001 0.00000 -0.00054 -0.00054 1.98554 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005397 0.001800 NO RMS Displacement 0.000936 0.001200 YES Predicted change in Energy=-2.534264D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087486 -1.354957 0.066457 2 1 0 0.927526 -2.428806 -0.025366 3 6 0 2.014379 -0.703907 -0.740335 4 1 0 2.606683 -1.249492 -1.467998 5 6 0 2.014601 0.702450 -0.741112 6 1 0 2.607119 1.247045 -1.469340 7 6 0 1.087855 1.354694 0.064900 8 1 0 0.928300 2.428505 -0.028110 9 6 0 0.700927 0.771176 1.399882 10 1 0 1.422023 1.143312 2.157461 11 1 0 -0.289445 1.161327 1.709580 12 6 0 0.700811 -0.769793 1.400786 13 1 0 -0.289571 -1.159432 1.711089 14 1 0 1.421977 -1.141132 2.158695 15 6 0 -0.638365 -0.700866 -1.025725 16 1 0 -0.380799 -1.417497 -1.782260 17 6 0 -0.638107 0.699972 -1.026497 18 1 0 -0.380344 1.415646 -1.783877 19 8 0 -1.704865 -1.164812 -0.224394 20 8 0 -1.704497 1.165176 -0.225728 21 6 0 -2.366127 0.000610 0.335831 22 1 0 -3.409645 0.000581 -0.006328 23 1 0 -2.218206 0.001204 1.423394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089573 0.000000 3 C 1.390651 2.160488 0.000000 4 H 2.161859 2.508294 1.085348 0.000000 5 C 2.396796 3.390986 1.406357 2.165410 0.000000 6 H 3.382066 4.291616 2.165410 2.496537 1.085347 7 C 2.709652 3.787971 2.396809 3.382071 1.390661 8 H 3.787991 4.857312 3.390994 4.291609 2.160484 9 C 2.539270 3.510351 2.912311 3.992460 2.512830 10 H 3.274990 4.215364 3.487166 4.502542 2.991192 11 H 3.305674 4.168946 3.845620 4.929159 3.394862 12 C 1.507438 2.199463 2.512808 3.477410 2.912262 13 H 2.153910 2.471419 3.394874 4.301510 3.845660 14 H 2.129569 2.583159 2.991067 3.816828 3.486958 15 C 2.144589 2.537422 2.668054 3.320683 3.014719 16 H 2.361679 2.412703 2.707711 3.008661 3.363942 17 C 2.897404 3.639055 3.014705 3.811036 2.668016 18 H 3.640673 4.425234 3.363953 4.015603 2.707724 19 O 2.813890 2.926906 3.783042 4.488114 4.193816 20 O 3.772482 4.459193 4.193845 5.095109 3.783045 21 C 3.719889 4.108610 4.565448 5.435568 4.565432 22 H 4.697549 4.971251 5.518614 6.316278 5.518602 23 H 3.822048 4.230778 4.805589 5.762286 4.805568 6 7 8 9 10 6 H 0.000000 7 C 2.161862 0.000000 8 H 2.508272 1.089578 0.000000 9 C 3.477420 1.507442 2.199454 0.000000 10 H 3.816922 2.129591 2.583061 1.110131 0.000000 11 H 4.301507 2.153907 2.471480 1.108588 1.769193 12 C 3.992401 2.539259 3.510357 1.540969 2.180063 13 H 4.929206 3.305763 4.169091 2.192073 2.903693 14 H 4.502287 3.274868 4.215227 2.180053 2.284444 15 C 3.811079 2.897348 3.639044 3.137544 4.216499 16 H 4.015639 3.640603 4.425214 4.010792 5.032824 17 C 3.320676 2.144470 2.537368 2.772255 3.818150 18 H 3.008703 2.361630 2.412706 3.423566 4.342445 19 O 5.095110 3.772384 4.459149 3.489148 4.558300 20 O 4.488130 2.813825 2.926888 2.929831 3.931310 21 C 5.435570 3.719803 4.108574 3.336585 4.355937 22 H 6.316290 4.697467 4.971223 4.412261 5.415979 23 H 5.762273 3.821972 4.230739 3.019064 3.885168 11 12 13 14 15 11 H 0.000000 12 C 2.192073 0.000000 13 H 2.320760 1.108586 0.000000 14 H 2.903788 1.110134 1.769203 0.000000 15 C 3.327371 2.772382 2.796800 3.818295 0.000000 16 H 4.341846 3.423622 3.504056 4.342523 1.073427 17 C 2.796521 3.137612 3.327647 4.216521 1.400838 18 H 3.503881 4.010875 4.342125 5.032826 2.262961 19 O 3.339849 2.929937 2.397745 3.931515 1.412373 20 O 2.397458 3.489293 3.340222 4.558440 2.293195 21 C 2.747191 3.336729 2.747566 4.356161 2.308910 22 H 3.745306 4.412402 3.745666 5.416216 3.034994 23 H 2.268899 3.019206 2.269246 3.885425 2.997830 16 17 18 19 20 16 H 0.000000 17 C 2.262976 0.000000 18 H 2.833144 1.073432 0.000000 19 O 2.060084 2.293199 3.293191 0.000000 20 O 3.293200 1.412386 2.060083 2.329989 0.000000 21 C 3.230923 2.308917 3.230917 1.452353 1.452349 22 H 3.786658 3.035014 3.786654 2.076528 2.076522 23 H 3.957903 2.997825 3.957899 2.082863 2.082866 21 22 23 21 C 0.000000 22 H 1.098181 0.000000 23 H 1.097576 1.861084 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 -1.094095 1.354818 0.101015 2 1 0 -0.934648 2.428640 0.008003 3 6 0 -2.023577 0.703105 -0.702256 4 1 0 -2.618432 1.248137 -1.428250 5 6 0 -2.023536 -0.703252 -0.702179 6 1 0 -2.618400 -1.248400 -1.428078 7 6 0 -1.093956 -1.354834 0.101102 8 1 0 -0.934513 -2.428672 0.008205 9 6 0 -0.702645 -0.770434 1.434418 10 1 0 -1.421115 -1.142246 2.194647 11 1 0 0.288839 -1.160212 1.741015 12 6 0 -0.702817 0.770535 1.434388 13 1 0 0.288531 1.160548 1.741117 14 1 0 -1.421496 1.142199 2.194497 15 6 0 0.628192 0.700386 -0.996578 16 1 0 0.367944 1.416510 -1.752675 17 6 0 0.628196 -0.700452 -0.996500 18 1 0 0.368018 -1.416633 -1.752573 19 8 0 1.697297 1.165018 -0.199125 20 8 0 1.697365 -1.164971 -0.199046 21 6 0 2.360663 0.000059 0.359576 22 1 0 3.403021 0.000076 0.013904 23 1 0 2.216405 0.000097 1.447631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999778 1.0979297 1.0233158 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3720342483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 -0.000191 0.000017 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543295129489E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9999 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 0.000008258 0.000003674 0.000001780 2 1 0.000002910 -0.000000762 0.000001915 3 6 -0.000008903 0.000013332 -0.000003004 4 1 -0.000000554 0.000000549 0.000000203 5 6 -0.000010799 -0.000011148 -0.000002069 6 1 -0.000001245 -0.000000517 -0.000000486 7 6 0.000012975 -0.000004046 0.000003782 8 1 0.000001167 -0.000000191 0.000000610 9 6 0.000008221 0.000000493 -0.000001889 10 1 0.000000156 0.000000614 -0.000000593 11 1 0.000001774 0.000002804 0.000002198 12 6 0.000007363 -0.000002119 0.000000142 13 1 0.000000856 -0.000001558 0.000000542 14 1 -0.000001246 -0.000001464 0.000000354 15 6 -0.000003202 -0.000009409 -0.000001205 16 1 0.000005530 0.000001430 0.000004861 17 6 -0.000007732 0.000010638 -0.000007384 18 1 0.000004932 -0.000001294 0.000004736 19 8 0.000005355 -0.000015111 0.000002327 20 8 0.000007694 0.000014921 0.000002677 21 6 -0.000028415 -0.000000683 -0.000008984 22 1 -0.000000474 -0.000000058 -0.000004369 23 1 -0.000004623 -0.000000095 0.000003855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028415 RMS 0.000006477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018098 RMS 0.000006003 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09313 0.00187 0.00276 0.00368 0.00778 Eigenvalues --- 0.01037 0.01207 0.01515 0.01774 0.02145 Eigenvalues --- 0.02478 0.02547 0.02705 0.02753 0.03042 Eigenvalues --- 0.03096 0.03308 0.03449 0.03629 0.03813 Eigenvalues --- 0.04698 0.04803 0.04854 0.05500 0.06127 Eigenvalues --- 0.06559 0.06598 0.07111 0.07171 0.07796 Eigenvalues --- 0.08391 0.09162 0.09682 0.09815 0.09859 Eigenvalues --- 0.10038 0.10471 0.12013 0.14826 0.22822 Eigenvalues --- 0.25108 0.25440 0.25748 0.26243 0.26638 Eigenvalues --- 0.26647 0.27026 0.27604 0.27613 0.27987 Eigenvalues --- 0.28154 0.28359 0.31993 0.34260 0.34771 Eigenvalues --- 0.34824 0.36774 0.37408 0.38180 0.48755 Eigenvalues --- 0.60892 0.66145 0.67103 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D69 D67 1 0.58470 0.58311 0.16959 -0.15143 0.15123 D76 D72 R18 D65 D63 1 0.12543 -0.12521 -0.11997 0.11885 -0.11872 RFO step: Lambda0=5.380750151D-10 Lambda=-1.17432680D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052962 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05899 0.00000 0.00000 0.00001 0.00001 2.05900 R2 2.62795 -0.00001 0.00000 0.00001 0.00001 2.62796 R3 2.84864 0.00000 0.00000 -0.00002 -0.00002 2.84863 R4 4.05269 0.00001 0.00000 0.00003 0.00003 4.05272 R5 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R6 2.65763 -0.00002 0.00000 -0.00003 -0.00003 2.65760 R7 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R8 2.62797 -0.00001 0.00000 0.00001 0.00001 2.62798 R9 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R10 2.84865 0.00000 0.00000 -0.00001 -0.00001 2.84865 R11 4.05246 0.00001 0.00000 -0.00019 -0.00019 4.05227 R12 2.09784 0.00000 0.00000 -0.00001 -0.00001 2.09784 R13 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R14 2.91201 0.00000 0.00000 -0.00002 -0.00002 2.91199 R15 2.09492 0.00000 0.00000 0.00003 0.00003 2.09495 R16 2.09785 0.00000 0.00000 -0.00002 -0.00002 2.09783 R17 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R18 2.64720 0.00002 0.00000 0.00000 0.00000 2.64720 R19 2.66900 0.00001 0.00000 0.00001 0.00001 2.66901 R20 2.02849 0.00000 0.00000 0.00000 0.00000 2.02850 R21 2.66902 0.00001 0.00000 0.00002 0.00002 2.66904 R22 2.74455 0.00001 0.00000 0.00001 0.00001 2.74456 R23 2.74454 0.00001 0.00000 0.00000 0.00000 2.74454 R24 2.07526 0.00000 0.00000 0.00002 0.00002 2.07528 R25 2.07412 0.00000 0.00000 -0.00002 -0.00002 2.07410 A1 2.10641 0.00000 0.00000 -0.00005 -0.00005 2.10636 A2 2.00371 0.00000 0.00000 -0.00004 -0.00004 2.00367 A3 1.71078 0.00000 0.00000 0.00018 0.00018 1.71096 A4 2.09759 0.00000 0.00000 0.00010 0.00010 2.09769 A5 1.66909 -0.00001 0.00000 -0.00010 -0.00010 1.66899 A6 1.69710 0.00002 0.00000 -0.00011 -0.00011 1.69699 A7 2.11456 0.00000 0.00000 -0.00002 -0.00002 2.11454 A8 2.05849 0.00000 0.00000 0.00002 0.00002 2.05851 A9 2.09697 0.00000 0.00000 0.00001 0.00001 2.09698 A10 2.09697 0.00000 0.00000 0.00002 0.00002 2.09699 A11 2.05849 0.00000 0.00000 -0.00001 -0.00001 2.05848 A12 2.11455 0.00000 0.00000 0.00001 0.00001 2.11456 A13 2.10638 0.00000 0.00000 -0.00001 -0.00001 2.10636 A14 2.09761 0.00000 0.00000 0.00002 0.00002 2.09763 A15 1.66914 -0.00001 0.00000 -0.00010 -0.00010 1.66904 A16 2.00369 0.00000 0.00000 -0.00003 -0.00003 2.00366 A17 1.71084 0.00000 0.00000 0.00008 0.00008 1.71092 A18 1.69707 0.00002 0.00000 0.00008 0.00008 1.69716 A19 1.88374 0.00000 0.00000 0.00001 0.00001 1.88375 A20 1.91822 0.00000 0.00000 -0.00003 -0.00003 1.91819 A21 1.96886 0.00000 0.00000 0.00002 0.00002 1.96887 A22 1.84593 0.00000 0.00000 0.00002 0.00002 1.84595 A23 1.91226 0.00000 0.00000 0.00004 0.00004 1.91230 A24 1.93019 0.00000 0.00000 -0.00006 -0.00006 1.93013 A25 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A26 1.91823 0.00000 0.00000 -0.00006 -0.00006 1.91817 A27 1.88371 0.00000 0.00000 0.00008 0.00008 1.88379 A28 1.93019 0.00000 0.00000 -0.00006 -0.00006 1.93013 A29 1.91224 0.00000 0.00000 0.00007 0.00007 1.91231 A30 1.84594 0.00000 0.00000 -0.00001 -0.00001 1.84594 A31 1.53300 -0.00001 0.00000 -0.00016 -0.00017 1.53283 A32 1.88087 0.00000 0.00000 -0.00001 -0.00001 1.88086 A33 1.79112 0.00002 0.00000 0.00010 0.00010 1.79122 A34 2.30121 0.00000 0.00000 0.00002 0.00002 2.30123 A35 1.94095 0.00000 0.00000 0.00002 0.00002 1.94097 A36 1.90598 0.00000 0.00000 0.00001 0.00001 1.90599 A37 1.88092 -0.00001 0.00000 0.00002 0.00002 1.88094 A38 1.53306 -0.00001 0.00000 -0.00007 -0.00007 1.53299 A39 1.79115 0.00002 0.00000 0.00004 0.00004 1.79118 A40 2.30117 0.00000 0.00000 -0.00001 -0.00001 2.30116 A41 1.90596 0.00000 0.00000 0.00001 0.00001 1.90597 A42 1.94092 0.00000 0.00000 0.00001 0.00001 1.94094 A43 1.87451 0.00000 0.00000 0.00002 0.00002 1.87453 A44 1.87451 0.00000 0.00000 0.00002 0.00002 1.87453 A45 1.86175 0.00000 0.00000 0.00004 0.00004 1.86179 A46 1.88855 0.00000 0.00000 -0.00001 -0.00001 1.88854 A47 1.89789 0.00000 0.00000 -0.00001 -0.00001 1.89787 A48 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A49 1.89790 0.00000 0.00000 -0.00002 -0.00002 1.89788 A50 2.02282 0.00000 0.00000 0.00001 0.00001 2.02283 D1 -0.01398 0.00000 0.00000 0.00001 0.00001 -0.01396 D2 2.95415 0.00000 0.00000 0.00013 0.00013 2.95427 D3 2.69898 0.00000 0.00000 0.00004 0.00004 2.69902 D4 -0.61609 0.00000 0.00000 0.00016 0.00016 -0.61593 D5 -1.80819 0.00001 0.00000 -0.00012 -0.00012 -1.80831 D6 1.15993 0.00001 0.00000 -0.00001 -0.00001 1.15992 D7 -2.95931 0.00000 0.00000 -0.00032 -0.00032 -2.95963 D8 -0.79645 0.00000 0.00000 -0.00046 -0.00046 -0.79691 D9 1.20874 0.00000 0.00000 -0.00045 -0.00045 1.20828 D10 0.58700 0.00000 0.00000 -0.00035 -0.00035 0.58665 D11 2.74985 0.00000 0.00000 -0.00048 -0.00048 2.74937 D12 -1.52814 0.00000 0.00000 -0.00048 -0.00048 -1.52862 D13 -1.17322 0.00000 0.00000 -0.00018 -0.00018 -1.17341 D14 0.98963 0.00000 0.00000 -0.00032 -0.00032 0.98931 D15 2.99483 0.00000 0.00000 -0.00032 -0.00032 2.99451 D16 -0.81750 0.00000 0.00000 0.00000 0.00000 -0.81750 D17 3.13482 0.00000 0.00000 0.00005 0.00005 3.13486 D18 1.12426 0.00000 0.00000 -0.00001 -0.00001 1.12425 D19 1.31402 0.00000 0.00000 -0.00003 -0.00003 1.31399 D20 -1.01684 0.00000 0.00000 0.00001 0.00001 -1.01683 D21 -3.02740 -0.00001 0.00000 -0.00005 -0.00005 -3.02745 D22 -2.84943 0.00000 0.00000 0.00003 0.00003 -2.84940 D23 1.10289 0.00000 0.00000 0.00007 0.00007 1.10297 D24 -0.90767 -0.00001 0.00000 0.00002 0.00002 -0.90765 D25 -2.97000 0.00000 0.00000 -0.00005 -0.00005 -2.97005 D26 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D27 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D28 2.96987 0.00000 0.00000 0.00016 0.00016 2.97003 D29 -2.95420 0.00000 0.00000 -0.00015 -0.00015 -2.95435 D30 0.61613 0.00000 0.00000 -0.00008 -0.00008 0.61605 D31 -1.15990 -0.00001 0.00000 -0.00012 -0.00012 -1.16002 D32 0.01391 0.00000 0.00000 -0.00004 -0.00004 0.01387 D33 -2.69894 0.00000 0.00000 0.00003 0.00003 -2.69891 D34 1.80822 -0.00001 0.00000 -0.00002 -0.00002 1.80820 D35 1.52834 0.00000 0.00000 -0.00006 -0.00006 1.52828 D36 -2.74966 0.00000 0.00000 -0.00004 -0.00004 -2.74970 D37 -0.58683 0.00000 0.00000 -0.00013 -0.00013 -0.58696 D38 -1.20845 0.00000 0.00000 0.00001 0.00001 -1.20844 D39 0.79674 0.00000 0.00000 0.00002 0.00002 0.79676 D40 2.95957 0.00000 0.00000 -0.00006 -0.00006 2.95950 D41 -2.99458 0.00000 0.00000 -0.00012 -0.00012 -2.99470 D42 -0.98939 0.00000 0.00000 -0.00010 -0.00010 -0.98949 D43 1.17344 0.00000 0.00000 -0.00018 -0.00018 1.17325 D44 1.01684 0.00000 0.00000 0.00009 0.00009 1.01693 D45 -1.31402 0.00000 0.00000 0.00013 0.00013 -1.31389 D46 3.02742 0.00001 0.00000 0.00013 0.00013 3.02755 D47 -3.13483 0.00000 0.00000 0.00007 0.00007 -3.13476 D48 0.81750 0.00000 0.00000 0.00011 0.00011 0.81761 D49 -1.12425 0.00000 0.00000 0.00011 0.00011 -1.12414 D50 -1.10292 0.00000 0.00000 0.00007 0.00007 -1.10284 D51 2.84941 0.00000 0.00000 0.00011 0.00011 2.84952 D52 0.90766 0.00001 0.00000 0.00011 0.00011 0.90777 D53 -0.00012 0.00000 0.00000 0.00031 0.00031 0.00019 D54 -2.15637 0.00000 0.00000 0.00044 0.00044 -2.15592 D55 2.09872 0.00000 0.00000 0.00045 0.00045 2.09917 D56 -2.09900 0.00000 0.00000 0.00025 0.00025 -2.09875 D57 2.02794 0.00000 0.00000 0.00039 0.00039 2.02833 D58 -0.00016 0.00000 0.00000 0.00039 0.00039 0.00024 D59 2.15610 0.00000 0.00000 0.00024 0.00024 2.15634 D60 -0.00015 0.00000 0.00000 0.00037 0.00037 0.00022 D61 -2.02824 0.00000 0.00000 0.00037 0.00037 -2.02787 D62 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D63 1.80679 -0.00001 0.00000 -0.00013 -0.00013 1.80666 D64 -1.93336 -0.00002 0.00000 -0.00010 -0.00010 -1.93346 D65 -1.80669 0.00001 0.00000 0.00020 0.00020 -1.80650 D66 0.00010 0.00000 0.00000 0.00011 0.00011 0.00021 D67 2.54314 0.00000 0.00000 0.00013 0.00013 2.54328 D68 1.93329 0.00002 0.00000 0.00007 0.00007 1.93337 D69 -2.54310 0.00000 0.00000 -0.00001 -0.00001 -2.54311 D70 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00004 D71 1.95537 0.00001 0.00000 0.00095 0.00095 1.95632 D72 -2.71164 0.00001 0.00000 0.00081 0.00081 -2.71082 D73 -0.03692 0.00000 0.00000 0.00091 0.00091 -0.03601 D74 -1.95534 -0.00001 0.00000 -0.00098 -0.00098 -1.95632 D75 0.03701 -0.00001 0.00000 -0.00093 -0.00093 0.03608 D76 2.71160 -0.00001 0.00000 -0.00092 -0.00092 2.71068 D77 0.05846 -0.00001 0.00000 -0.00145 -0.00145 0.05701 D78 2.08688 -0.00001 0.00000 -0.00144 -0.00144 2.08544 D79 -1.98558 -0.00001 0.00000 -0.00145 -0.00145 -1.98703 D80 -0.05849 0.00001 0.00000 0.00146 0.00146 -0.05703 D81 -2.08692 0.00001 0.00000 0.00146 0.00146 -2.08546 D82 1.98554 0.00001 0.00000 0.00146 0.00146 1.98700 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004033 0.001800 NO RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-5.844691D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087731 -1.354955 0.066516 2 1 0 0.927939 -2.428844 -0.025189 3 6 0 2.014342 -0.703855 -0.740568 4 1 0 2.606539 -1.249445 -1.468316 5 6 0 2.014482 0.702484 -0.741397 6 1 0 2.606785 1.247108 -1.469776 7 6 0 1.087963 1.354690 0.064918 8 1 0 0.928413 2.428515 -0.027984 9 6 0 0.701436 0.771158 1.400006 10 1 0 1.422777 1.143242 2.157373 11 1 0 -0.288840 1.161347 1.709991 12 6 0 0.701162 -0.769802 1.400872 13 1 0 -0.289328 -1.159289 1.711076 14 1 0 1.422187 -1.141302 2.158821 15 6 0 -0.638376 -0.700883 -1.025309 16 1 0 -0.380808 -1.417545 -1.781812 17 6 0 -0.638107 0.699954 -1.026102 18 1 0 -0.380403 1.415604 -1.783527 19 8 0 -1.704793 -1.164830 -0.223861 20 8 0 -1.704401 1.165199 -0.225214 21 6 0 -2.366790 0.000626 0.335439 22 1 0 -3.409852 0.000599 -0.008143 23 1 0 -2.220340 0.001230 1.423191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089578 0.000000 3 C 1.390656 2.160468 0.000000 4 H 2.161855 2.508245 1.085349 0.000000 5 C 2.396799 3.390980 1.406339 2.165402 0.000000 6 H 3.382078 4.291617 2.165408 2.496553 1.085345 7 C 2.709646 3.787989 2.396789 3.382070 1.390667 8 H 3.788003 4.857360 3.390983 4.291626 2.160484 9 C 2.539248 3.510342 2.912292 3.992433 2.512849 10 H 3.274894 4.215239 3.487088 4.502428 2.991196 11 H 3.305713 4.169038 3.845630 4.929175 3.394872 12 C 1.507430 2.199431 2.512878 3.477464 2.912344 13 H 2.153869 2.471462 3.394830 4.301477 3.845564 14 H 2.129613 2.583011 2.991399 3.817133 3.487352 15 C 2.144606 2.537603 2.667958 3.320639 3.014581 16 H 2.361533 2.412730 2.707450 3.008451 3.363688 17 C 2.897410 3.639190 3.014581 3.810962 2.667826 18 H 3.640615 4.425302 3.363730 4.015429 2.707407 19 O 2.814010 2.927197 3.783048 4.488141 4.193771 20 O 3.772570 4.459414 4.193806 5.095096 3.782941 21 C 3.720703 4.109454 4.566005 5.436010 4.565931 22 H 4.698016 4.971812 5.518567 6.315986 5.518488 23 H 3.824021 4.232579 4.807445 5.764005 4.807381 6 7 8 9 10 6 H 0.000000 7 C 2.161870 0.000000 8 H 2.508270 1.089581 0.000000 9 C 3.477432 1.507439 2.199433 0.000000 10 H 3.816920 2.129596 2.583043 1.110128 0.000000 11 H 4.301502 2.153888 2.471432 1.108596 1.769212 12 C 3.992486 2.539262 3.510343 1.540960 2.180082 13 H 4.929101 3.305580 4.168880 2.192032 2.903813 14 H 4.502721 3.275075 4.215392 2.180089 2.284544 15 C 3.810943 2.897279 3.639041 3.137540 4.216469 16 H 4.015402 3.640465 4.425172 4.010690 5.032666 17 C 3.320475 2.144370 2.537351 2.772264 3.818150 18 H 3.008343 2.361474 2.412658 3.423532 4.342389 19 O 5.095042 3.772382 4.459179 3.489260 4.558417 20 O 4.487981 2.813784 2.926872 2.929960 3.931469 21 C 5.435896 3.720482 4.109146 3.337819 4.357273 22 H 6.315860 4.697791 4.971490 4.413540 5.417508 23 H 5.763905 3.823823 4.232288 3.021606 3.887867 11 12 13 14 15 11 H 0.000000 12 C 2.192030 0.000000 13 H 2.320637 1.108601 0.000000 14 H 2.903663 1.110125 1.769204 0.000000 15 C 3.327453 2.772267 2.796386 3.818190 0.000000 16 H 4.341869 3.423405 3.503617 4.342314 1.073425 17 C 2.796619 3.137519 3.327248 4.216489 1.400837 18 H 3.503955 4.010758 4.341731 5.032814 2.262955 19 O 3.340031 2.929919 2.397406 3.931378 1.412378 20 O 2.397676 3.489286 3.339895 4.558413 2.293213 21 C 2.748553 3.337818 2.748386 4.357186 2.308932 22 H 3.747004 4.413533 3.746829 5.417405 3.034433 23 H 2.271303 3.021615 2.271231 3.887742 2.998454 16 17 18 19 20 16 H 0.000000 17 C 2.262985 0.000000 18 H 2.833150 1.073433 0.000000 19 O 2.060100 2.293214 3.293207 0.000000 20 O 3.293244 1.412394 2.060100 2.330029 0.000000 21 C 3.230802 2.308939 3.230776 1.452358 1.452350 22 H 3.785781 3.034454 3.785735 2.076532 2.076530 23 H 3.958388 2.998452 3.958391 2.082850 2.082848 21 22 23 21 C 0.000000 22 H 1.098193 0.000000 23 H 1.097566 1.861090 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 -1.094296 1.354829 0.100886 2 1 0 -0.935020 2.428683 0.007887 3 6 0 -2.023526 0.702993 -0.702586 4 1 0 -2.618298 1.247964 -1.428695 5 6 0 -2.023405 -0.703346 -0.702432 6 1 0 -2.618080 -1.248589 -1.428411 7 6 0 -1.094025 -1.354817 0.101181 8 1 0 -0.934591 -2.428677 0.008487 9 6 0 -0.703068 -0.770280 1.434538 10 1 0 -1.421758 -1.141968 2.194615 11 1 0 0.288330 -1.160069 1.741425 12 6 0 -0.703080 0.770680 1.434327 13 1 0 0.288386 1.160568 1.740887 14 1 0 -1.421592 1.142576 2.194466 15 6 0 0.628208 0.700314 -0.996349 16 1 0 0.367933 1.416398 -1.752471 17 6 0 0.628200 -0.700524 -0.996163 18 1 0 0.368055 -1.416751 -1.752206 19 8 0 1.697259 1.165018 -0.198858 20 8 0 1.697300 -1.165011 -0.198582 21 6 0 2.361373 0.000077 0.359001 22 1 0 3.403261 0.000056 0.011872 23 1 0 2.218625 0.000205 1.447244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000536 1.0978229 1.0231965 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3662186350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 0.000021 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543300439693E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9999 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 0.000005662 0.000001150 0.000001082 2 1 -0.000001177 0.000000659 -0.000001461 3 6 0.000000967 0.000005230 0.000004608 4 1 -0.000002084 0.000000509 -0.000001310 5 6 0.000001079 -0.000006632 0.000004872 6 1 -0.000002200 -0.000000530 -0.000001464 7 6 0.000006683 -0.000000717 0.000001114 8 1 -0.000000348 -0.000000332 -0.000001571 9 6 -0.000002402 0.000001537 0.000000156 10 1 0.000000481 -0.000000627 -0.000000767 11 1 0.000001136 0.000001145 0.000000402 12 6 -0.000002234 -0.000001522 -0.000000712 13 1 0.000001802 -0.000001573 0.000001566 14 1 0.000001673 0.000001103 -0.000001687 15 6 -0.000002182 -0.000016799 -0.000002864 16 1 0.000001326 0.000001082 0.000001820 17 6 -0.000003506 0.000017199 -0.000002498 18 1 0.000000915 -0.000000717 0.000001700 19 8 0.000002680 -0.000011832 -0.000005779 20 8 0.000001815 0.000011596 -0.000005662 21 6 -0.000008264 0.000000101 0.000006243 22 1 -0.000001813 0.000000006 0.000001688 23 1 -0.000000011 -0.000000037 0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017199 RMS 0.000004405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015833 RMS 0.000002338 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09335 0.00192 0.00281 0.00431 0.00779 Eigenvalues --- 0.01036 0.01178 0.01516 0.01747 0.02146 Eigenvalues --- 0.02477 0.02547 0.02705 0.02754 0.03042 Eigenvalues --- 0.03097 0.03312 0.03449 0.03639 0.03813 Eigenvalues --- 0.04698 0.04803 0.04859 0.05476 0.06125 Eigenvalues --- 0.06559 0.06596 0.07111 0.07178 0.07799 Eigenvalues --- 0.08410 0.09162 0.09685 0.09815 0.09859 Eigenvalues --- 0.10055 0.10471 0.12013 0.14827 0.22845 Eigenvalues --- 0.25109 0.25440 0.25746 0.26244 0.26638 Eigenvalues --- 0.26647 0.27028 0.27605 0.27614 0.27988 Eigenvalues --- 0.28149 0.28359 0.32011 0.34264 0.34771 Eigenvalues --- 0.34847 0.36760 0.37412 0.38181 0.48761 Eigenvalues --- 0.60892 0.66104 0.67112 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D69 D67 1 0.58397 0.58311 0.17113 -0.15179 0.15168 D76 D72 R18 D65 D63 1 0.12376 -0.12365 -0.12063 0.11805 -0.11776 RFO step: Lambda0=1.075851352D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008261 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R2 2.62796 0.00000 0.00000 0.00000 0.00000 2.62796 R3 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R4 4.05272 0.00000 0.00000 -0.00010 -0.00010 4.05262 R5 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R6 2.65760 -0.00001 0.00000 -0.00004 -0.00004 2.65756 R7 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R8 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R9 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R10 2.84865 0.00000 0.00000 -0.00001 -0.00001 2.84864 R11 4.05227 0.00000 0.00000 0.00009 0.00009 4.05237 R12 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R13 2.09494 0.00000 0.00000 -0.00001 -0.00001 2.09494 R14 2.91199 0.00000 0.00000 0.00001 0.00001 2.91201 R15 2.09495 0.00000 0.00000 -0.00001 -0.00001 2.09494 R16 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 R17 2.02848 0.00000 0.00000 0.00000 0.00000 2.02847 R18 2.64720 0.00002 0.00000 0.00003 0.00003 2.64723 R19 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R20 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 R21 2.66904 0.00000 0.00000 -0.00001 -0.00001 2.66903 R22 2.74456 0.00001 0.00000 0.00002 0.00002 2.74458 R23 2.74454 0.00001 0.00000 0.00003 0.00003 2.74457 R24 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R25 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 2.10636 0.00000 0.00000 0.00001 0.00001 2.10637 A2 2.00367 0.00000 0.00000 0.00002 0.00002 2.00370 A3 1.71096 0.00000 0.00000 -0.00009 -0.00009 1.71088 A4 2.09769 0.00000 0.00000 -0.00004 -0.00004 2.09765 A5 1.66899 0.00000 0.00000 0.00001 0.00001 1.66899 A6 1.69699 0.00000 0.00000 0.00010 0.00010 1.69710 A7 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A8 2.05851 0.00000 0.00000 -0.00001 -0.00001 2.05850 A9 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A10 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09699 A11 2.05848 0.00000 0.00000 0.00001 0.00001 2.05849 A12 2.11456 0.00000 0.00000 -0.00002 -0.00002 2.11454 A13 2.10636 0.00000 0.00000 -0.00001 -0.00001 2.10635 A14 2.09763 0.00000 0.00000 0.00000 0.00000 2.09764 A15 1.66904 0.00000 0.00000 0.00001 0.00001 1.66906 A16 2.00366 0.00000 0.00000 0.00002 0.00002 2.00368 A17 1.71092 0.00000 0.00000 -0.00004 -0.00004 1.71088 A18 1.69716 0.00000 0.00000 -0.00003 -0.00003 1.69713 A19 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A20 1.91819 0.00000 0.00000 0.00001 0.00001 1.91820 A21 1.96887 0.00000 0.00000 -0.00002 -0.00002 1.96886 A22 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A23 1.91230 0.00000 0.00000 -0.00002 -0.00002 1.91228 A24 1.93013 0.00000 0.00000 0.00003 0.00003 1.93016 A25 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A26 1.91817 0.00000 0.00000 0.00003 0.00003 1.91820 A27 1.88379 0.00000 0.00000 -0.00004 -0.00004 1.88375 A28 1.93013 0.00000 0.00000 0.00003 0.00003 1.93016 A29 1.91231 0.00000 0.00000 -0.00004 -0.00004 1.91227 A30 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 A31 1.53283 0.00000 0.00000 0.00002 0.00002 1.53286 A32 1.88086 0.00000 0.00000 0.00002 0.00002 1.88088 A33 1.79122 0.00000 0.00000 0.00001 0.00001 1.79122 A34 2.30123 0.00000 0.00000 -0.00002 -0.00002 2.30121 A35 1.94097 0.00000 0.00000 -0.00001 -0.00001 1.94096 A36 1.90599 0.00000 0.00000 0.00000 0.00000 1.90599 A37 1.88094 0.00000 0.00000 -0.00003 -0.00003 1.88090 A38 1.53299 0.00000 0.00000 -0.00004 -0.00004 1.53294 A39 1.79118 0.00000 0.00000 0.00008 0.00008 1.79127 A40 2.30116 0.00000 0.00000 0.00001 0.00001 2.30117 A41 1.90597 0.00000 0.00000 0.00000 0.00000 1.90597 A42 1.94094 0.00000 0.00000 0.00000 0.00000 1.94093 A43 1.87453 0.00000 0.00000 0.00000 0.00000 1.87452 A44 1.87453 0.00000 0.00000 0.00000 0.00000 1.87453 A45 1.86179 0.00000 0.00000 -0.00001 -0.00001 1.86179 A46 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A47 1.89787 0.00000 0.00000 -0.00001 -0.00001 1.89787 A48 1.88855 0.00000 0.00000 0.00001 0.00001 1.88855 A49 1.89788 0.00000 0.00000 0.00000 0.00000 1.89788 A50 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 D1 -0.01396 0.00000 0.00000 0.00002 0.00002 -0.01395 D2 2.95427 0.00000 0.00000 -0.00006 -0.00006 2.95422 D3 2.69902 0.00000 0.00000 -0.00001 -0.00001 2.69901 D4 -0.61593 0.00000 0.00000 -0.00008 -0.00008 -0.61601 D5 -1.80831 0.00000 0.00000 0.00011 0.00011 -1.80820 D6 1.15992 0.00000 0.00000 0.00004 0.00004 1.15996 D7 -2.95963 0.00000 0.00000 0.00016 0.00016 -2.95947 D8 -0.79691 0.00000 0.00000 0.00022 0.00022 -0.79669 D9 1.20828 0.00000 0.00000 0.00023 0.00023 1.20852 D10 0.58665 0.00000 0.00000 0.00018 0.00018 0.58683 D11 2.74937 0.00000 0.00000 0.00025 0.00025 2.74961 D12 -1.52862 0.00000 0.00000 0.00025 0.00025 -1.52837 D13 -1.17341 0.00000 0.00000 0.00012 0.00012 -1.17329 D14 0.98931 0.00000 0.00000 0.00018 0.00018 0.98950 D15 2.99451 0.00000 0.00000 0.00019 0.00019 2.99470 D16 -0.81750 0.00000 0.00000 -0.00007 -0.00007 -0.81757 D17 3.13486 0.00000 0.00000 -0.00006 -0.00006 3.13480 D18 1.12425 0.00000 0.00000 -0.00007 -0.00007 1.12417 D19 1.31399 0.00000 0.00000 -0.00008 -0.00008 1.31391 D20 -1.01683 0.00000 0.00000 -0.00007 -0.00007 -1.01690 D21 -3.02745 0.00000 0.00000 -0.00008 -0.00008 -3.02753 D22 -2.84940 0.00000 0.00000 -0.00010 -0.00010 -2.84950 D23 1.10297 0.00000 0.00000 -0.00009 -0.00009 1.10288 D24 -0.90765 0.00000 0.00000 -0.00010 -0.00010 -0.90775 D25 -2.97005 0.00000 0.00000 0.00006 0.00006 -2.97000 D26 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D27 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D28 2.97003 0.00000 0.00000 -0.00009 -0.00009 2.96994 D29 -2.95435 0.00000 0.00000 0.00008 0.00008 -2.95427 D30 0.61605 0.00000 0.00000 0.00002 0.00002 0.61607 D31 -1.16002 0.00000 0.00000 0.00004 0.00004 -1.15998 D32 0.01387 0.00000 0.00000 0.00000 0.00000 0.01387 D33 -2.69891 0.00000 0.00000 -0.00006 -0.00006 -2.69897 D34 1.80820 0.00000 0.00000 -0.00004 -0.00004 1.80817 D35 1.52828 0.00000 0.00000 0.00006 0.00006 1.52834 D36 -2.74970 0.00000 0.00000 0.00006 0.00006 -2.74964 D37 -0.58696 0.00000 0.00000 0.00010 0.00010 -0.58686 D38 -1.20844 0.00000 0.00000 0.00001 0.00001 -1.20843 D39 0.79676 0.00000 0.00000 0.00001 0.00001 0.79677 D40 2.95950 0.00000 0.00000 0.00005 0.00005 2.95955 D41 -2.99470 0.00000 0.00000 0.00006 0.00006 -2.99464 D42 -0.98949 0.00000 0.00000 0.00006 0.00006 -0.98943 D43 1.17325 0.00000 0.00000 0.00010 0.00010 1.17335 D44 1.01693 0.00000 0.00000 -0.00007 -0.00007 1.01686 D45 -1.31389 0.00000 0.00000 -0.00006 -0.00006 -1.31395 D46 3.02755 0.00000 0.00000 -0.00005 -0.00005 3.02750 D47 -3.13476 0.00000 0.00000 -0.00009 -0.00009 -3.13484 D48 0.81761 0.00000 0.00000 -0.00007 -0.00007 0.81754 D49 -1.12414 0.00000 0.00000 -0.00006 -0.00006 -1.12421 D50 -1.10284 0.00000 0.00000 -0.00008 -0.00008 -1.10292 D51 2.84952 0.00000 0.00000 -0.00006 -0.00006 2.84946 D52 0.90777 0.00000 0.00000 -0.00005 -0.00005 0.90772 D53 0.00019 0.00000 0.00000 -0.00017 -0.00017 0.00001 D54 -2.15592 0.00000 0.00000 -0.00024 -0.00024 -2.15616 D55 2.09917 0.00000 0.00000 -0.00025 -0.00025 2.09892 D56 -2.09875 0.00000 0.00000 -0.00015 -0.00015 -2.09890 D57 2.02833 0.00000 0.00000 -0.00021 -0.00021 2.02811 D58 0.00024 0.00000 0.00000 -0.00022 -0.00022 0.00001 D59 2.15634 0.00000 0.00000 -0.00015 -0.00015 2.15619 D60 0.00022 0.00000 0.00000 -0.00021 -0.00021 0.00001 D61 -2.02787 0.00000 0.00000 -0.00022 -0.00022 -2.02809 D62 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D63 1.80666 0.00000 0.00000 -0.00002 -0.00002 1.80664 D64 -1.93346 0.00000 0.00000 -0.00001 -0.00001 -1.93347 D65 -1.80650 0.00000 0.00000 0.00003 0.00003 -1.80647 D66 0.00021 0.00000 0.00000 -0.00006 -0.00006 0.00015 D67 2.54328 0.00000 0.00000 -0.00005 -0.00005 2.54323 D68 1.93337 0.00000 0.00000 0.00009 0.00009 1.93345 D69 -2.54311 0.00000 0.00000 0.00000 0.00000 -2.54311 D70 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D71 1.95632 0.00000 0.00000 -0.00009 -0.00009 1.95624 D72 -2.71082 0.00000 0.00000 -0.00006 -0.00006 -2.71088 D73 -0.03601 0.00000 0.00000 -0.00012 -0.00012 -0.03612 D74 -1.95632 0.00000 0.00000 0.00010 0.00010 -1.95622 D75 0.03608 0.00000 0.00000 0.00010 0.00010 0.03618 D76 2.71068 0.00000 0.00000 0.00011 0.00011 2.71079 D77 0.05701 0.00000 0.00000 0.00017 0.00017 0.05718 D78 2.08544 0.00000 0.00000 0.00018 0.00018 2.08562 D79 -1.98703 0.00000 0.00000 0.00018 0.00018 -1.98684 D80 -0.05703 0.00000 0.00000 -0.00017 -0.00017 -0.05720 D81 -2.08546 0.00000 0.00000 -0.00018 -0.00018 -2.08564 D82 1.98700 0.00000 0.00000 -0.00018 -0.00018 1.98682 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-3.343339D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3907 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5074 -DE/DX = 0.0 ! ! R4 R(1,15) 2.1446 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0853 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4063 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0853 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3907 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0896 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5074 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1444 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1101 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1086 -DE/DX = 0.0 ! ! R14 R(9,12) 1.541 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1086 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1101 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0734 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4008 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4124 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0734 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4124 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.6855 -DE/DX = 0.0 ! ! A2 A(2,1,12) 114.802 -DE/DX = 0.0 ! ! A3 A(2,1,15) 98.031 -DE/DX = 0.0 ! ! A4 A(3,1,12) 120.189 -DE/DX = 0.0 ! ! A5 A(3,1,15) 95.6258 -DE/DX = 0.0 ! ! A6 A(12,1,15) 97.2305 -DE/DX = 0.0 ! ! A7 A(1,3,4) 121.1545 -DE/DX = 0.0 ! ! A8 A(1,3,5) 117.9438 -DE/DX = 0.0 ! ! A9 A(4,3,5) 120.1481 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.1489 -DE/DX = 0.0 ! ! A11 A(3,5,7) 117.9422 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.1552 -DE/DX = 0.0 ! ! A13 A(5,7,8) 120.6857 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.1854 -DE/DX = 0.0 ! ! A15 A(5,7,17) 95.6291 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.8013 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.0284 -DE/DX = 0.0 ! ! A18 A(9,7,17) 97.24 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.9312 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.9042 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.808 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.7652 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5667 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5883 -DE/DX = 0.0 ! ! A25 A(1,12,9) 112.8075 -DE/DX = 0.0 ! ! A26 A(1,12,13) 109.9031 -DE/DX = 0.0 ! ! A27 A(1,12,14) 107.9332 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.5882 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.5674 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.7643 -DE/DX = 0.0 ! ! A31 A(1,15,16) 87.825 -DE/DX = 0.0 ! ! A32 A(1,15,17) 107.7653 -DE/DX = 0.0 ! ! A33 A(1,15,19) 102.6291 -DE/DX = 0.0 ! ! A34 A(16,15,17) 131.8509 -DE/DX = 0.0 ! ! A35 A(16,15,19) 111.2092 -DE/DX = 0.0 ! ! A36 A(17,15,19) 109.2052 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.7698 -DE/DX = 0.0 ! ! A38 A(7,17,18) 87.8337 -DE/DX = 0.0 ! ! A39 A(7,17,20) 102.6273 -DE/DX = 0.0 ! ! A40 A(15,17,18) 131.8466 -DE/DX = 0.0 ! ! A41 A(15,17,20) 109.2042 -DE/DX = 0.0 ! ! A42 A(18,17,20) 111.2075 -DE/DX = 0.0 ! ! A43 A(15,19,21) 107.4026 -DE/DX = 0.0 ! ! A44 A(17,20,21) 107.4026 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.673 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.2054 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.7402 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.2057 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.7405 -DE/DX = 0.0 ! ! A50 A(22,21,23) 115.8997 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.8 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 169.2673 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) 154.6424 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) -35.2902 -DE/DX = 0.0 ! ! D5 D(15,1,3,4) -103.6087 -DE/DX = 0.0 ! ! D6 D(15,1,3,5) 66.4587 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) -169.5744 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) -45.6597 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) 69.2296 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 33.6125 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) 157.5272 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -87.5836 -DE/DX = 0.0 ! ! D13 D(15,1,12,9) -67.2312 -DE/DX = 0.0 ! ! D14 D(15,1,12,13) 56.6834 -DE/DX = 0.0 ! ! D15 D(15,1,12,14) 171.5727 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) -46.8392 -DE/DX = 0.0 ! ! D17 D(2,1,15,17) 179.6145 -DE/DX = 0.0 ! ! D18 D(2,1,15,19) 64.4147 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) 75.2861 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -58.2602 -DE/DX = 0.0 ! ! D21 D(3,1,15,19) -173.46 -DE/DX = 0.0 ! ! D22 D(12,1,15,16) -163.2584 -DE/DX = 0.0 ! ! D23 D(12,1,15,17) 63.1953 -DE/DX = 0.0 ! ! D24 D(12,1,15,19) -52.0045 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -170.1716 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) -0.0012 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.0003 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 170.1701 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -169.2718 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) 35.2971 -DE/DX = 0.0 ! ! D31 D(3,5,7,17) -66.4641 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 0.7948 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) -154.6364 -DE/DX = 0.0 ! ! D34 D(6,5,7,17) 103.6025 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 87.564 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -157.5462 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) -33.6301 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -69.2388 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 45.651 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 169.5671 -DE/DX = 0.0 ! ! D41 D(17,7,9,10) -171.5836 -DE/DX = 0.0 ! ! D42 D(17,7,9,11) -56.6938 -DE/DX = 0.0 ! ! D43 D(17,7,9,12) 67.2224 -DE/DX = 0.0 ! ! D44 D(5,7,17,15) 58.2659 -DE/DX = 0.0 ! ! D45 D(5,7,17,18) -75.2803 -DE/DX = 0.0 ! ! D46 D(5,7,17,20) 173.4656 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -179.6083 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) 46.8454 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) -64.4086 -DE/DX = 0.0 ! ! D50 D(9,7,17,15) -63.1884 -DE/DX = 0.0 ! ! D51 D(9,7,17,18) 163.2654 -DE/DX = 0.0 ! ! D52 D(9,7,17,20) 52.0113 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) 0.0108 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) -123.5254 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) 120.2735 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -120.2493 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 116.2145 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0135 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 123.5489 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0128 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -116.1883 -DE/DX = 0.0 ! ! D62 D(1,15,17,7) -0.0028 -DE/DX = 0.0 ! ! D63 D(1,15,17,18) 103.5139 -DE/DX = 0.0 ! ! D64 D(1,15,17,20) -110.779 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) -103.5048 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0119 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 145.719 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) 110.7737 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -145.7096 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0026 -DE/DX = 0.0 ! ! D71 D(1,15,19,21) 112.0891 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -155.3186 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -2.063 -DE/DX = 0.0 ! ! D74 D(7,17,20,21) -112.0889 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 2.0671 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 155.3103 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 3.2662 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 119.4868 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -113.8482 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -3.2677 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -119.4882 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 113.8464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087731 -1.354955 0.066516 2 1 0 0.927939 -2.428844 -0.025189 3 6 0 2.014342 -0.703855 -0.740568 4 1 0 2.606539 -1.249445 -1.468316 5 6 0 2.014482 0.702484 -0.741397 6 1 0 2.606785 1.247108 -1.469776 7 6 0 1.087963 1.354690 0.064918 8 1 0 0.928413 2.428515 -0.027984 9 6 0 0.701436 0.771158 1.400006 10 1 0 1.422777 1.143242 2.157373 11 1 0 -0.288840 1.161347 1.709991 12 6 0 0.701162 -0.769802 1.400872 13 1 0 -0.289328 -1.159289 1.711076 14 1 0 1.422187 -1.141302 2.158821 15 6 0 -0.638376 -0.700883 -1.025309 16 1 0 -0.380808 -1.417545 -1.781812 17 6 0 -0.638107 0.699954 -1.026102 18 1 0 -0.380403 1.415604 -1.783527 19 8 0 -1.704793 -1.164830 -0.223861 20 8 0 -1.704401 1.165199 -0.225214 21 6 0 -2.366790 0.000626 0.335439 22 1 0 -3.409852 0.000599 -0.008143 23 1 0 -2.220340 0.001230 1.423191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089578 0.000000 3 C 1.390656 2.160468 0.000000 4 H 2.161855 2.508245 1.085349 0.000000 5 C 2.396799 3.390980 1.406339 2.165402 0.000000 6 H 3.382078 4.291617 2.165408 2.496553 1.085345 7 C 2.709646 3.787989 2.396789 3.382070 1.390667 8 H 3.788003 4.857360 3.390983 4.291626 2.160484 9 C 2.539248 3.510342 2.912292 3.992433 2.512849 10 H 3.274894 4.215239 3.487088 4.502428 2.991196 11 H 3.305713 4.169038 3.845630 4.929175 3.394872 12 C 1.507430 2.199431 2.512878 3.477464 2.912344 13 H 2.153869 2.471462 3.394830 4.301477 3.845564 14 H 2.129613 2.583011 2.991399 3.817133 3.487352 15 C 2.144606 2.537603 2.667958 3.320639 3.014581 16 H 2.361533 2.412730 2.707450 3.008451 3.363688 17 C 2.897410 3.639190 3.014581 3.810962 2.667826 18 H 3.640615 4.425302 3.363730 4.015429 2.707407 19 O 2.814010 2.927197 3.783048 4.488141 4.193771 20 O 3.772570 4.459414 4.193806 5.095096 3.782941 21 C 3.720703 4.109454 4.566005 5.436010 4.565931 22 H 4.698016 4.971812 5.518567 6.315986 5.518488 23 H 3.824021 4.232579 4.807445 5.764005 4.807381 6 7 8 9 10 6 H 0.000000 7 C 2.161870 0.000000 8 H 2.508270 1.089581 0.000000 9 C 3.477432 1.507439 2.199433 0.000000 10 H 3.816920 2.129596 2.583043 1.110128 0.000000 11 H 4.301502 2.153888 2.471432 1.108596 1.769212 12 C 3.992486 2.539262 3.510343 1.540960 2.180082 13 H 4.929101 3.305580 4.168880 2.192032 2.903813 14 H 4.502721 3.275075 4.215392 2.180089 2.284544 15 C 3.810943 2.897279 3.639041 3.137540 4.216469 16 H 4.015402 3.640465 4.425172 4.010690 5.032666 17 C 3.320475 2.144370 2.537351 2.772264 3.818150 18 H 3.008343 2.361474 2.412658 3.423532 4.342389 19 O 5.095042 3.772382 4.459179 3.489260 4.558417 20 O 4.487981 2.813784 2.926872 2.929960 3.931469 21 C 5.435896 3.720482 4.109146 3.337819 4.357273 22 H 6.315860 4.697791 4.971490 4.413540 5.417508 23 H 5.763905 3.823823 4.232288 3.021606 3.887867 11 12 13 14 15 11 H 0.000000 12 C 2.192030 0.000000 13 H 2.320637 1.108601 0.000000 14 H 2.903663 1.110125 1.769204 0.000000 15 C 3.327453 2.772267 2.796386 3.818190 0.000000 16 H 4.341869 3.423405 3.503617 4.342314 1.073425 17 C 2.796619 3.137519 3.327248 4.216489 1.400837 18 H 3.503955 4.010758 4.341731 5.032814 2.262955 19 O 3.340031 2.929919 2.397406 3.931378 1.412378 20 O 2.397676 3.489286 3.339895 4.558413 2.293213 21 C 2.748553 3.337818 2.748386 4.357186 2.308932 22 H 3.747004 4.413533 3.746829 5.417405 3.034433 23 H 2.271303 3.021615 2.271231 3.887742 2.998454 16 17 18 19 20 16 H 0.000000 17 C 2.262985 0.000000 18 H 2.833150 1.073433 0.000000 19 O 2.060100 2.293214 3.293207 0.000000 20 O 3.293244 1.412394 2.060100 2.330029 0.000000 21 C 3.230802 2.308939 3.230776 1.452358 1.452350 22 H 3.785781 3.034454 3.785735 2.076532 2.076530 23 H 3.958388 2.998452 3.958391 2.082850 2.082848 21 22 23 21 C 0.000000 22 H 1.098193 0.000000 23 H 1.097566 1.861090 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 -1.094296 1.354829 0.100886 2 1 0 -0.935020 2.428683 0.007887 3 6 0 -2.023526 0.702993 -0.702586 4 1 0 -2.618298 1.247964 -1.428695 5 6 0 -2.023405 -0.703346 -0.702432 6 1 0 -2.618080 -1.248589 -1.428411 7 6 0 -1.094025 -1.354817 0.101181 8 1 0 -0.934591 -2.428677 0.008487 9 6 0 -0.703068 -0.770280 1.434538 10 1 0 -1.421758 -1.141968 2.194615 11 1 0 0.288330 -1.160069 1.741425 12 6 0 -0.703080 0.770680 1.434327 13 1 0 0.288386 1.160568 1.740887 14 1 0 -1.421592 1.142576 2.194466 15 6 0 0.628208 0.700314 -0.996349 16 1 0 0.367933 1.416398 -1.752471 17 6 0 0.628200 -0.700524 -0.996163 18 1 0 0.368055 -1.416751 -1.752206 19 8 0 1.697259 1.165018 -0.198858 20 8 0 1.697300 -1.165011 -0.198582 21 6 0 2.361373 0.000077 0.359001 22 1 0 3.403261 0.000056 0.011872 23 1 0 2.218625 0.000205 1.447244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000536 1.0978229 1.0231965 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62453 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48979 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.07567 0.34943 -0.04559 -0.01421 0.04396 2 1PX 0.01825 -0.03885 -0.01516 -0.02023 -0.12742 3 1PY -0.02592 -0.10882 -0.00249 0.00166 -0.03215 4 1PZ 0.00111 0.00651 0.00276 -0.13295 -0.13714 5 2 H 1S 0.02718 0.11186 -0.02571 0.00006 -0.00046 6 3 C 1S 0.05036 0.35475 -0.01504 0.14081 0.38477 7 1PX 0.02395 0.08928 -0.00891 0.01438 -0.01168 8 1PY -0.00885 -0.06369 -0.01132 -0.03197 -0.09496 9 1PZ 0.01353 0.07422 -0.00401 -0.03794 -0.02302 10 4 H 1S 0.01265 0.10626 -0.00634 0.06570 0.16459 11 5 C 1S 0.05036 0.35476 0.01500 0.14087 0.38455 12 1PX 0.02395 0.08928 0.00891 0.01440 -0.01177 13 1PY 0.00886 0.06371 -0.01133 0.03192 0.09512 14 1PZ 0.01353 0.07421 0.00400 -0.03793 -0.02309 15 6 H 1S 0.01265 0.10626 0.00633 0.06572 0.16448 16 7 C 1S 0.07569 0.34946 0.04556 -0.01410 0.04355 17 1PX 0.01826 -0.03887 0.01517 -0.02022 -0.12740 18 1PY 0.02593 0.10881 -0.00250 -0.00170 0.03211 19 1PZ 0.00111 0.00648 -0.00276 -0.13296 -0.13714 20 8 H 1S 0.02719 0.11187 0.02570 0.00012 -0.00066 21 9 C 1S 0.08109 0.32369 0.02499 -0.30784 -0.28381 22 1PX 0.01142 -0.03522 0.00482 -0.00652 -0.03092 23 1PY 0.01308 0.04997 -0.01503 -0.05627 -0.05008 24 1PZ -0.02366 -0.07933 -0.01047 -0.03812 -0.04060 25 10 H 1S 0.02515 0.12582 0.00896 -0.14066 -0.12418 26 11 H 1S 0.04719 0.11257 0.02050 -0.14375 -0.13435 27 12 C 1S 0.08109 0.32368 -0.02503 -0.30790 -0.28362 28 1PX 0.01142 -0.03523 -0.00482 -0.00651 -0.03095 29 1PY -0.01308 -0.05000 -0.01502 0.05623 0.05018 30 1PZ -0.02366 -0.07931 0.01048 -0.03811 -0.04068 31 13 H 1S 0.04720 0.11257 -0.02052 -0.14377 -0.13426 32 14 H 1S 0.02515 0.12581 -0.00898 -0.14069 -0.12409 33 15 C 1S 0.29181 0.07907 -0.15745 0.36398 -0.22053 34 1PX 0.13048 -0.09778 -0.11554 -0.00270 -0.01711 35 1PY -0.07005 -0.01765 -0.11105 -0.07830 0.04173 36 1PZ 0.10480 -0.00691 -0.08465 -0.04910 0.00416 37 16 H 1S 0.07241 0.05048 -0.06544 0.16180 -0.08336 38 17 C 1S 0.29181 0.07911 0.15746 0.36400 -0.22060 39 1PX 0.13047 -0.09777 0.11556 -0.00271 -0.01708 40 1PY 0.07008 0.01762 -0.11102 0.07828 -0.04168 41 1PZ 0.10477 -0.00690 0.08468 -0.04913 0.00417 42 18 H 1S 0.07241 0.05049 0.06544 0.16182 -0.08342 43 19 O 1S 0.47132 -0.14693 -0.62423 -0.04706 0.05196 44 1PX -0.05740 -0.03529 0.05466 -0.16517 0.14866 45 1PY -0.21081 0.05207 0.08857 0.04776 -0.05371 46 1PZ -0.03219 -0.00507 0.03463 -0.15669 0.10289 47 20 O 1S 0.47129 -0.14686 0.62426 -0.04709 0.05203 48 1PX -0.05740 -0.03530 -0.05465 -0.16519 0.14871 49 1PY 0.21080 -0.05206 0.08859 -0.04781 0.05375 50 1PZ -0.03224 -0.00506 -0.03465 -0.15668 0.10290 51 21 C 1S 0.33188 -0.11909 0.00003 -0.34962 0.29615 52 1PX -0.15157 0.02325 0.00000 -0.02437 0.03453 53 1PY -0.00001 -0.00001 -0.25061 0.00000 -0.00003 54 1PZ -0.11791 0.04121 0.00002 -0.04429 0.00185 55 22 H 1S 0.10120 -0.04738 0.00001 -0.15742 0.14578 56 23 H 1S 0.10829 -0.02763 0.00001 -0.18249 0.12002 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.45393 -0.02355 -0.05761 -0.06514 0.36560 2 1PX 0.03375 0.04072 0.02486 0.17618 0.02622 3 1PY -0.01884 -0.00080 0.00318 0.00868 0.13715 4 1PZ -0.00210 -0.01769 -0.11099 0.23802 -0.01593 5 2 H 1S -0.21778 -0.00843 -0.01284 -0.01917 0.25249 6 3 C 1S -0.23757 -0.07764 0.00974 -0.29739 -0.19336 7 1PX -0.07874 0.02541 0.00869 -0.01658 0.17508 8 1PY -0.16949 0.01739 0.00557 -0.19924 0.22353 9 1PZ -0.06390 -0.01098 -0.02739 0.01129 0.15037 10 4 H 1S -0.10901 -0.03512 0.01378 -0.19242 -0.13856 11 5 C 1S 0.23786 -0.07764 -0.00970 0.29744 -0.19334 12 1PX 0.07876 0.02542 -0.00872 0.01660 0.17512 13 1PY -0.16939 -0.01738 0.00563 -0.19920 -0.22348 14 1PZ 0.06392 -0.01098 0.02737 -0.01127 0.15043 15 6 H 1S 0.10913 -0.03512 -0.01376 0.19245 -0.13854 16 7 C 1S 0.45396 -0.02356 0.05752 0.06510 0.36562 17 1PX -0.03387 0.04073 -0.02490 -0.17617 0.02622 18 1PY -0.01883 0.00081 0.00325 0.00861 -0.13715 19 1PZ 0.00201 -0.01772 0.11101 -0.23803 -0.01590 20 8 H 1S 0.21778 -0.00844 0.01277 0.01913 0.25249 21 9 C 1S 0.23441 -0.02637 0.17095 -0.31603 -0.15477 22 1PX -0.02802 0.02641 -0.01190 -0.02754 -0.03888 23 1PY -0.13938 -0.00030 -0.09393 0.17133 -0.15155 24 1PZ -0.07890 -0.00224 0.00727 -0.03228 -0.19133 25 10 H 1S 0.11095 -0.02196 0.10082 -0.17611 -0.10277 26 11 H 1S 0.10593 0.00699 0.09156 -0.19324 -0.08799 27 12 C 1S -0.23461 -0.02634 -0.17092 0.31604 -0.15476 28 1PX 0.02802 0.02641 0.01191 0.02754 -0.03890 29 1PY -0.13932 0.00032 -0.09397 0.17133 0.15150 30 1PZ 0.07890 -0.00224 -0.00721 0.03225 -0.19137 31 13 H 1S -0.10602 0.00701 -0.09154 0.19324 -0.08797 32 14 H 1S -0.11104 -0.02194 -0.10080 0.17612 -0.10277 33 15 C 1S -0.08265 0.26143 0.33699 0.09352 -0.04190 34 1PX 0.05056 -0.11498 0.02722 0.02450 -0.06282 35 1PY -0.05898 -0.21539 0.22900 0.06338 0.08147 36 1PZ -0.00117 -0.11223 -0.03620 0.00896 0.03019 37 16 H 1S -0.07190 0.10568 0.25181 0.05401 0.01557 38 17 C 1S 0.08237 0.26144 -0.33696 -0.09353 -0.04198 39 1PX -0.05059 -0.11498 -0.02723 -0.02451 -0.06285 40 1PY -0.05905 0.21536 0.22903 0.06336 -0.08141 41 1PZ 0.00121 -0.11229 0.03613 -0.00897 0.03023 42 18 H 1S 0.07179 0.10569 -0.25180 -0.05400 0.01550 43 19 O 1S 0.09097 -0.37412 -0.10979 -0.04678 0.03741 44 1PX 0.05521 0.09077 -0.28288 -0.11637 0.01516 45 1PY -0.02229 -0.16765 0.06249 0.02359 0.03606 46 1PZ 0.02405 0.07010 -0.24512 -0.06970 0.03429 47 20 O 1S -0.09093 -0.37414 0.10975 0.04680 0.03742 48 1PX -0.05503 0.09075 0.28288 0.11637 0.01524 49 1PY -0.02224 0.16766 0.06257 0.02359 -0.03603 50 1PZ -0.02391 0.07005 0.24509 0.06970 0.03438 51 21 C 1S 0.00018 0.43115 0.00001 0.00000 0.04224 52 1PX 0.00002 0.09798 0.00001 0.00000 0.02503 53 1PY 0.06685 0.00002 -0.27617 -0.10145 -0.00004 54 1PZ 0.00000 0.08083 0.00003 0.00002 0.01773 55 22 H 1S 0.00009 0.23011 0.00001 0.00000 0.03096 56 23 H 1S 0.00008 0.23109 0.00000 0.00000 0.02119 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62453 -0.59962 -0.57201 1 1 C 1S -0.02668 -0.01471 0.05585 -0.22116 -0.00931 2 1PX 0.01834 0.11312 -0.03103 -0.13852 -0.00548 3 1PY 0.12924 0.12151 0.29060 -0.17466 0.02458 4 1PZ -0.03990 -0.06281 0.01504 0.00382 -0.08079 5 2 H 1S 0.07858 0.08647 0.20890 -0.24495 0.01436 6 3 C 1S 0.01425 0.02940 0.03584 0.23071 -0.01929 7 1PX -0.06883 -0.07037 -0.19178 -0.12893 0.05209 8 1PY 0.06253 0.03262 0.19564 0.13116 0.06948 9 1PZ -0.11710 -0.16559 -0.15875 -0.10412 -0.04291 10 4 H 1S 0.10087 0.11987 0.21942 0.25448 0.01380 11 5 C 1S 0.01425 0.02932 0.03591 -0.23071 -0.01929 12 1PX -0.06882 -0.07034 -0.19177 0.12890 0.05211 13 1PY -0.06257 -0.03262 -0.19575 0.13120 -0.06948 14 1PZ -0.11709 -0.16556 -0.15872 0.10409 -0.04293 15 6 H 1S 0.10086 0.11980 0.21948 -0.25447 0.01382 16 7 C 1S -0.02669 -0.01464 0.05580 0.22118 -0.00936 17 1PX 0.01836 0.11321 -0.03102 0.13854 -0.00545 18 1PY -0.12926 -0.12155 -0.29056 -0.17465 -0.02456 19 1PZ -0.03988 -0.06275 0.01511 -0.00378 -0.08082 20 8 H 1S 0.07858 0.08653 0.20884 0.24496 0.01431 21 9 C 1S 0.03708 -0.02636 0.01676 -0.16836 0.00856 22 1PX 0.01439 0.23286 -0.02046 -0.00301 0.01541 23 1PY -0.03130 -0.06317 -0.14511 0.06475 0.02052 24 1PZ 0.12961 0.02849 0.14811 -0.17461 0.08621 25 10 H 1S 0.07540 -0.08126 0.11861 -0.17287 0.03369 26 11 H 1S 0.05286 0.16719 0.04688 -0.12669 0.02202 27 12 C 1S 0.03707 -0.02633 0.01673 0.16838 0.00852 28 1PX 0.01439 0.23286 -0.02048 0.00305 0.01539 29 1PY 0.03133 0.06320 0.14514 0.06478 -0.02051 30 1PZ 0.12959 0.02850 0.14805 0.17459 0.08617 31 13 H 1S 0.05283 0.16723 0.04682 0.12668 0.02197 32 14 H 1S 0.07540 -0.08120 0.11860 0.17288 0.03366 33 15 C 1S 0.07135 0.01616 -0.04089 -0.03967 0.02159 34 1PX -0.05312 -0.09271 0.14228 0.10807 -0.25452 35 1PY 0.25470 0.06644 -0.09473 -0.02866 -0.18054 36 1PZ -0.25144 0.13355 0.03163 0.05793 -0.20292 37 16 H 1S 0.26671 0.00230 -0.09420 -0.08638 0.07208 38 17 C 1S 0.07135 0.01615 -0.04090 0.03965 0.02174 39 1PX -0.05310 -0.09272 0.14227 -0.10802 -0.25466 40 1PY -0.25475 -0.06640 0.09474 -0.02868 0.18040 41 1PZ -0.25139 0.13358 0.03159 -0.05789 -0.20316 42 18 H 1S 0.26672 0.00228 -0.09419 0.08633 0.07232 43 19 O 1S 0.14364 -0.00049 -0.12567 0.02633 0.15324 44 1PX 0.11173 -0.23592 0.02277 -0.12727 0.31762 45 1PY 0.27357 0.06635 -0.21349 0.04260 0.00414 46 1PZ -0.09829 0.21833 -0.10822 -0.11796 0.29406 47 20 O 1S 0.14363 -0.00049 -0.12566 -0.02639 0.15316 48 1PX 0.11174 -0.23590 0.02277 0.12732 0.31786 49 1PY -0.27359 -0.06630 0.21345 0.04269 -0.00395 50 1PZ -0.09823 0.21836 -0.10826 0.11782 0.29417 51 21 C 1S 0.09886 0.01923 -0.03060 0.00000 -0.14284 52 1PX 0.32127 -0.22108 -0.05176 0.00007 -0.31600 53 1PY 0.00001 0.00003 -0.00003 -0.15656 -0.00016 54 1PZ 0.05317 0.41442 -0.23569 -0.00009 -0.15172 55 22 H 1S 0.23991 -0.20486 -0.00457 0.00007 -0.25924 56 23 H 1S 0.07019 0.30833 -0.16741 -0.00007 -0.15708 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50087 1 1 C 1S -0.11593 0.02144 0.01446 -0.08575 0.00386 2 1PX 0.01811 0.20345 0.15328 0.15793 -0.00625 3 1PY -0.06129 -0.01616 0.04534 0.38785 -0.01177 4 1PZ -0.04901 0.02941 0.35747 -0.06312 -0.01680 5 2 H 1S -0.09271 0.02016 0.03740 0.26622 -0.01299 6 3 C 1S 0.05169 0.00175 -0.00945 -0.01731 -0.01884 7 1PX 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0.34786 0.00000 0.00258 0.00001 -0.00001 53 1PY 0.00006 0.00208 0.00003 -0.36516 -0.25732 54 1PZ 0.27887 0.00000 0.02426 0.00005 0.00003 55 22 H 1S -0.08987 0.00000 -0.01692 0.00000 0.00001 56 23 H 1S -0.06633 0.00000 -0.03552 0.00000 -0.00001 41 42 43 44 45 V V V V V Eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 1 1 C 1S 0.03128 -0.17597 -0.02091 -0.01074 0.30875 2 1PX 0.00444 -0.11505 0.19566 -0.00412 -0.18059 3 1PY -0.03631 0.13554 0.15531 0.01693 -0.21218 4 1PZ 0.01732 -0.32016 0.19975 0.00331 -0.11322 5 2 H 1S 0.01038 0.00197 -0.16734 -0.00731 -0.02032 6 3 C 1S -0.02212 -0.08069 -0.09327 0.01055 -0.16805 7 1PX -0.00869 -0.09445 0.14010 0.00812 -0.26112 8 1PY -0.01269 0.13675 0.53663 0.00551 -0.11100 9 1PZ -0.01064 -0.03758 0.07860 0.00405 -0.25806 10 4 H 1S 0.01493 -0.10620 -0.07526 -0.00475 -0.13722 11 5 C 1S -0.02206 0.08069 0.09321 0.01057 -0.16815 12 1PX -0.00861 0.09438 -0.14028 0.00812 -0.26115 13 1PY 0.01278 0.13678 0.53663 -0.00543 0.11070 14 1PZ -0.01062 0.03752 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34 1PX 0.04782 -0.01224 -0.01990 0.00603 0.00729 35 1PY 0.01031 -0.02854 -0.01494 0.00472 0.02631 36 1PZ 0.04071 0.01969 -0.01709 0.02319 -0.03453 37 16 H 1S 0.03387 -0.00190 -0.00467 0.01221 -0.05926 38 17 C 1S 0.00508 -0.02529 -0.00154 0.00372 0.02890 39 1PX 0.04783 0.01220 0.01991 0.00604 0.00731 40 1PY -0.01032 -0.02853 -0.01494 -0.00473 -0.02631 41 1PZ 0.04070 -0.01972 0.01709 0.02320 -0.03455 42 18 H 1S 0.03388 0.00188 0.00465 0.01221 -0.05928 43 19 O 1S -0.03143 -0.00022 0.00371 -0.00744 0.00261 44 1PX 0.04989 0.00670 -0.01448 0.06627 0.00180 45 1PY 0.00664 0.00505 0.00133 0.00128 -0.00426 46 1PZ 0.05713 -0.00278 -0.00993 -0.04644 -0.00233 47 20 O 1S -0.03143 0.00024 -0.00371 -0.00744 0.00261 48 1PX 0.04989 -0.00675 0.01447 0.06628 0.00179 49 1PY -0.00662 0.00506 0.00133 -0.00129 0.00426 50 1PZ 0.05714 0.00273 0.00995 -0.04644 -0.00232 51 21 C 1S -0.48803 0.00021 0.00001 -0.11372 0.05440 52 1PX -0.20082 0.00010 0.00003 -0.47995 -0.00350 53 1PY -0.00004 -0.00185 0.01685 0.00005 0.00001 54 1PZ -0.33578 0.00012 -0.00002 0.44864 0.08362 55 22 H 1S 0.40690 -0.00019 -0.00004 0.61684 -0.00834 56 23 H 1S 0.60035 -0.00024 0.00001 -0.37969 -0.12482 46 47 48 49 50 V V V V V Eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 1 1 C 1S 0.17499 -0.02297 -0.06701 -0.33512 -0.16755 2 1PX -0.11656 -0.00411 0.02392 0.12708 -0.11201 3 1PY -0.05909 -0.10406 -0.02194 -0.00544 -0.31628 4 1PZ -0.00177 -0.01718 0.02745 0.12878 -0.00104 5 2 H 1S -0.06435 0.10229 0.05973 0.25945 0.41766 6 3 C 1S -0.04256 -0.04747 0.05166 0.41142 -0.17384 7 1PX -0.12528 -0.01527 0.02694 0.12983 0.04910 8 1PY -0.03203 -0.02177 0.00566 -0.04700 -0.09449 9 1PZ -0.14398 0.00546 0.02690 0.08505 0.05063 10 4 H 1S -0.11815 0.03730 -0.01889 -0.18672 0.22847 11 5 C 1S -0.04251 -0.04740 -0.05176 -0.41138 -0.17387 12 1PX -0.12525 -0.01524 -0.02697 -0.12979 0.04906 13 1PY 0.03199 0.02173 0.00570 -0.04707 0.09444 14 1PZ -0.14395 0.00550 -0.02689 -0.08502 0.05059 15 6 H 1S -0.11814 0.03726 0.01897 0.18671 0.22844 16 7 C 1S 0.17499 -0.02309 0.06697 0.33512 -0.16754 17 1PX -0.11655 -0.00409 -0.02393 -0.12706 -0.11203 18 1PY 0.05907 0.10410 -0.02173 -0.00560 0.31631 19 1PZ -0.00173 -0.01718 -0.02746 -0.12875 -0.00112 20 8 H 1S -0.06434 0.10240 -0.05953 -0.25953 0.41768 21 9 C 1S -0.06152 -0.02222 -0.00191 -0.08800 -0.12986 22 1PX 0.38357 -0.04433 -0.01782 -0.08843 0.04482 23 1PY 0.03417 0.00033 0.01899 0.01885 0.04123 24 1PZ -0.05097 0.01765 0.00392 0.06446 -0.09302 25 10 H 1S 0.35510 -0.02570 -0.00714 -0.03093 0.17557 26 11 H 1S -0.30655 0.05263 0.02903 0.14674 0.08198 27 12 C 1S -0.06149 -0.02222 0.00186 0.08803 -0.12986 28 1PX 0.38354 -0.04434 0.01779 0.08845 0.04508 29 1PY -0.03418 -0.00036 0.01899 0.01884 -0.04126 30 1PZ -0.05111 0.01768 -0.00390 -0.06448 -0.09313 31 13 H 1S -0.30654 0.05267 -0.02898 -0.14680 0.08176 32 14 H 1S 0.35510 -0.02571 0.00713 0.03093 0.17582 33 15 C 1S -0.03061 -0.29930 -0.11933 0.02608 0.05787 34 1PX 0.01383 0.04549 0.09095 -0.03655 -0.01148 35 1PY -0.02697 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22 H 1S 0.00036 -0.02402 -0.00002 0.00000 -0.00366 56 23 H 1S 0.13181 -0.04751 -0.00004 0.00002 -0.03073 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 1 1 C 1S -0.09365 0.18452 0.18514 0.09367 -0.00780 2 1PX 0.07721 -0.02565 0.05275 -0.08327 0.07862 3 1PY -0.05238 0.20401 0.20885 -0.04567 0.32542 4 1PZ 0.00140 -0.03755 0.03987 -0.08565 -0.03272 5 2 H 1S 0.10301 -0.30081 -0.29266 -0.01159 -0.25917 6 3 C 1S 0.04173 -0.20591 0.31078 -0.03028 0.08642 7 1PX 0.00138 0.08895 -0.15960 -0.15230 0.20060 8 1PY 0.09050 -0.17995 -0.10881 0.02334 -0.25334 9 1PZ 0.01829 0.10954 -0.19181 -0.14811 0.24513 10 4 H 1S -0.06342 0.33016 -0.35420 -0.14239 0.27498 11 5 C 1S -0.04184 -0.20575 -0.31086 0.03039 -0.08653 12 1PX -0.00138 0.08884 0.15965 0.15228 -0.20055 13 1PY 0.09055 0.18005 -0.10866 0.02331 -0.25335 14 1PZ -0.01829 0.10939 0.19188 0.14806 -0.24504 15 6 H 1S 0.06354 0.32998 0.35434 0.14224 -0.27486 16 7 C 1S 0.09354 0.18462 -0.18505 -0.09366 0.00782 17 1PX -0.07728 -0.02561 -0.05277 0.08335 -0.07874 18 1PY -0.05218 -0.20413 0.20875 -0.04564 0.32539 19 1PZ -0.00141 -0.03747 -0.03992 0.08577 0.03253 20 8 H 1S -0.10273 -0.30096 0.29252 0.01157 0.25914 21 9 C 1S -0.07009 -0.17833 0.07961 -0.34694 -0.20276 22 1PX 0.43292 -0.02843 0.05008 -0.12573 0.04761 23 1PY 0.01647 0.11686 -0.09673 0.06363 -0.05402 24 1PZ -0.14266 -0.10109 -0.01069 -0.21320 -0.00597 25 10 H 1S 0.40626 0.17557 -0.04256 0.27858 0.13864 26 11 H 1S -0.28217 0.19458 -0.11902 0.37985 0.07832 27 12 C 1S 0.07003 -0.17830 -0.07974 0.34674 0.20294 28 1PX -0.43287 -0.02847 -0.05009 0.12571 -0.04755 29 1PY 0.01649 -0.11684 -0.09682 0.06357 -0.05391 30 1PZ 0.14268 -0.10107 0.01067 0.21311 0.00604 31 13 H 1S 0.28221 0.19456 0.11915 -0.37964 -0.07850 32 14 H 1S -0.40617 0.17554 0.04268 -0.27845 -0.13876 33 15 C 1S -0.00291 -0.01427 -0.00690 0.00474 0.00407 34 1PX 0.00101 0.00286 0.01419 0.01212 0.00099 35 1PY -0.00076 -0.01271 -0.02186 -0.00369 -0.01157 36 1PZ -0.00157 0.00164 0.00438 0.00306 0.00903 37 16 H 1S -0.00179 0.01983 0.02896 0.00348 0.00982 38 17 C 1S 0.00294 -0.01427 0.00689 -0.00475 -0.00406 39 1PX -0.00102 0.00287 -0.01419 -0.01213 -0.00098 40 1PY -0.00080 0.01272 -0.02186 -0.00369 -0.01158 41 1PZ 0.00154 0.00164 -0.00438 -0.00306 -0.00903 42 18 H 1S 0.00172 0.01985 -0.02895 -0.00348 -0.00983 43 19 O 1S -0.00009 0.00125 -0.00093 -0.00095 -0.00030 44 1PX 0.00272 -0.00201 -0.00144 -0.00702 -0.00113 45 1PY -0.00380 0.00066 0.00269 0.00713 0.00350 46 1PZ -0.00370 -0.00979 -0.00166 0.01180 0.00205 47 20 O 1S 0.00009 0.00125 0.00094 0.00095 0.00030 48 1PX -0.00271 -0.00202 0.00144 0.00702 0.00113 49 1PY -0.00379 -0.00067 0.00270 0.00712 0.00350 50 1PZ 0.00369 -0.00978 0.00165 -0.01181 -0.00204 51 21 C 1S 0.00000 0.02495 0.00001 0.00001 -0.00001 52 1PX 0.00001 0.00726 0.00000 0.00000 0.00000 53 1PY -0.00717 0.00000 0.00113 0.01216 0.00394 54 1PZ 0.00001 0.02459 0.00001 0.00001 -0.00001 55 22 H 1S 0.00000 -0.01281 0.00000 0.00000 0.00000 56 23 H 1S -0.00001 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1PZ 0.00000 0.00000 0.00000 0.00000 1.68406 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12623 52 1PX 0.00000 0.96796 53 1PY 0.00000 0.00000 0.68994 54 1PZ 0.00000 0.00000 0.00000 1.00719 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87186 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87621 Gross orbital populations: 1 1 1 C 1S 1.12205 2 1PX 0.94920 3 1PY 1.04517 4 1PZ 0.96440 5 2 H 1S 0.87018 6 3 C 1S 1.10313 7 1PX 1.02338 8 1PY 1.00409 9 1PZ 1.07075 10 4 H 1S 0.85787 11 5 C 1S 1.10313 12 1PX 1.02338 13 1PY 1.00412 14 1PZ 1.07077 15 6 H 1S 0.85786 16 7 C 1S 1.12205 17 1PX 0.94917 18 1PY 1.04517 19 1PZ 0.96438 20 8 H 1S 0.87018 21 9 C 1S 1.08578 22 1PX 1.14046 23 1PY 0.99972 24 1PZ 1.03230 25 10 H 1S 0.86220 26 11 H 1S 0.85745 27 12 C 1S 1.08577 28 1PX 1.14045 29 1PY 0.99973 30 1PZ 1.03230 31 13 H 1S 0.85745 32 14 H 1S 0.86221 33 15 C 1S 1.13192 34 1PX 0.90477 35 1PY 0.97693 36 1PZ 0.97949 37 16 H 1S 0.82325 38 17 C 1S 1.13192 39 1PX 0.90475 40 1PY 0.97695 41 1PZ 0.97946 42 18 H 1S 0.82326 43 19 O 1S 1.85706 44 1PX 1.48807 45 1PY 1.39670 46 1PZ 1.68400 47 20 O 1S 1.85706 48 1PX 1.48807 49 1PY 1.39667 50 1PZ 1.68406 51 21 C 1S 1.12623 52 1PX 0.96796 53 1PY 0.68994 54 1PZ 1.00719 55 22 H 1S 0.87186 56 23 H 1S 0.87621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080813 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.870180 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201350 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857868 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201397 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857864 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080762 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870180 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258260 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862204 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857452 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258254 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857445 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862207 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993103 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823248 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993084 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823255 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425836 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425858 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791313 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871856 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876213 Mulliken charges: 1 1 C -0.080813 2 H 0.129820 3 C -0.201350 4 H 0.142132 5 C -0.201397 6 H 0.142136 7 C -0.080762 8 H 0.129820 9 C -0.258260 10 H 0.137796 11 H 0.142548 12 C -0.258254 13 H 0.142555 14 H 0.137793 15 C 0.006897 16 H 0.176752 17 C 0.006916 18 H 0.176745 19 O -0.425836 20 O -0.425858 21 C 0.208687 22 H 0.128144 23 H 0.123787 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049007 3 C -0.059217 5 C -0.059261 7 C 0.049058 9 C 0.022084 12 C 0.022094 15 C 0.183649 17 C 0.183661 19 O -0.425836 20 O -0.425858 21 C 0.460618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0681 Y= 0.0001 Z= 0.2344 Tot= 0.2441 N-N= 3.833662186350D+02 E-N=-6.904662628942D+02 KE=-3.754910851628D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169904 -1.024701 2 O -1.083887 -1.115492 3 O -1.061952 -0.869017 4 O -0.971862 -0.974423 5 O -0.947497 -0.964120 6 O -0.943817 -0.982711 7 O -0.870944 -0.804200 8 O -0.805742 -0.745579 9 O -0.783583 -0.807165 10 O -0.764680 -0.793703 11 O -0.657742 -0.622421 12 O -0.646371 -0.619387 13 O -0.624525 -0.617290 14 O -0.599623 -0.643696 15 O -0.572011 -0.472079 16 O -0.570928 -0.540387 17 O -0.557999 -0.580332 18 O -0.524324 -0.499594 19 O -0.503386 -0.527375 20 O -0.500866 -0.465153 21 O -0.492314 -0.516479 22 O -0.489794 -0.350438 23 O -0.474268 -0.404835 24 O -0.463240 -0.468011 25 O -0.433054 -0.424602 26 O -0.424099 -0.433277 27 O -0.422742 -0.444427 28 O -0.392716 -0.386255 29 O -0.308196 -0.376312 30 O -0.301899 -0.301094 31 V 0.011602 -0.282775 32 V 0.014579 -0.299756 33 V 0.058983 -0.187662 34 V 0.079004 -0.152300 35 V 0.086246 -0.259061 36 V 0.109595 -0.133740 37 V 0.150532 -0.219136 38 V 0.153202 -0.229132 39 V 0.158998 -0.146447 40 V 0.166132 -0.166967 41 V 0.177835 -0.273430 42 V 0.179297 -0.222143 43 V 0.184521 -0.186226 44 V 0.185229 -0.246042 45 V 0.194133 -0.229541 46 V 0.202627 -0.265682 47 V 0.207600 -0.260454 48 V 0.208743 -0.242831 49 V 0.213923 -0.269469 50 V 0.217960 -0.266529 51 V 0.223409 -0.252214 52 V 0.230724 -0.264171 53 V 0.234485 -0.249917 54 V 0.237112 -0.260392 55 V 0.239252 -0.215209 56 V 0.239904 -0.249483 Total kinetic energy from orbitals=-3.754910851628D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C9H12O2|FHT14|12-Feb-2018| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full gfprint||diene+dioxole_opt631Gd_opt+freqPM6MO||0,1| C,1.0877305427,-1.3549554463,0.0665158116|H,0.9279393059,-2.4288440854 ,-0.0251892465|C,2.0143421297,-0.703855255,-0.7405678684|H,2.606538572 ,-1.2494447319,-1.4683158369|C,2.0144822545,0.7024835585,-0.7413970636 |H,2.6067850203,1.2471080052,-1.4697762208|C,1.0879628786,1.3546901948 ,0.064918193|H,0.928412817,2.4285152891,-0.0279841793|C,0.7014363494,0 .7711582757,1.4000058615|H,1.422776843,1.1432416753,2.1573732942|H,-0. 2888398217,1.1613473716,1.7099911599|C,0.7011620644,-0.7698019169,1.40 08715294|H,-0.2893275858,-1.1592892004,1.7110761648|H,1.4221874415,-1. 1413022555,2.1588213964|C,-0.6383757443,-0.7008833334,-1.0253090583|H, -0.3808081126,-1.4175448674,-1.781811595|C,-0.6381074122,0.6999537586, -1.0261024594|H,-0.3804034959,1.4156041812,-1.7835273838|O,-1.70479316 96,-1.1648302116,-0.2238607937|O,-1.7044013756,1.1651986578,-0.2252141 438|C,-2.3667896585,0.0006255389,0.3354393065|H,-3.4098522631,0.000598 8801,-0.0081428113|H,-2.2203395798,0.001229917,1.4231909435||Version=E M64W-G09RevD.01|State=1-A|HF=-0.005433|RMSD=4.745e-009|RMSF=4.405e-006 |Dipole=-0.0264679,0.0000221,0.0923081|PG=C01 [X(C9H12O2)]||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 19:58:33 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6MO.chk" ------------------------------------ diene+dioxole_opt631Gd_opt+freqPM6MO ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0877305427,-1.3549554463,0.0665158116 H,0,0.9279393059,-2.4288440854,-0.0251892465 C,0,2.0143421297,-0.703855255,-0.7405678684 H,0,2.606538572,-1.2494447319,-1.4683158369 C,0,2.0144822545,0.7024835585,-0.7413970636 H,0,2.6067850203,1.2471080052,-1.4697762208 C,0,1.0879628786,1.3546901948,0.064918193 H,0,0.928412817,2.4285152891,-0.0279841793 C,0,0.7014363494,0.7711582757,1.4000058615 H,0,1.422776843,1.1432416753,2.1573732942 H,0,-0.2888398217,1.1613473716,1.7099911599 C,0,0.7011620644,-0.7698019169,1.4008715294 H,0,-0.2893275858,-1.1592892004,1.7110761648 H,0,1.4221874415,-1.1413022555,2.1588213964 C,0,-0.6383757443,-0.7008833334,-1.0253090583 H,0,-0.3808081126,-1.4175448674,-1.781811595 C,0,-0.6381074122,0.6999537586,-1.0261024594 H,0,-0.3804034959,1.4156041812,-1.7835273838 O,0,-1.7047931696,-1.1648302116,-0.2238607937 O,0,-1.7044013756,1.1651986578,-0.2252141438 C,0,-2.3667896585,0.0006255389,0.3354393065 H,0,-3.4098522631,0.0005988801,-0.0081428113 H,0,-2.2203395798,0.001229917,1.4231909435 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5074 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.1446 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4063 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0853 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3907 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1444 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1086 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0734 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4008 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.6855 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 114.802 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 98.031 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 120.189 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 95.6258 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 97.2305 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.1545 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 117.9438 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.1481 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.1489 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 117.9422 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.1552 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.6857 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.1854 calculate D2E/DX2 analytically ! ! A15 A(5,7,17) 95.6291 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.8013 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.0284 calculate D2E/DX2 analytically ! ! A18 A(9,7,17) 97.24 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.9312 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.9042 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.808 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7652 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5667 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5883 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 112.8075 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 109.9031 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 107.9332 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.5882 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.5674 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.7643 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 87.825 calculate D2E/DX2 analytically ! ! A32 A(1,15,17) 107.7653 calculate D2E/DX2 analytically ! ! A33 A(1,15,19) 102.6291 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.8509 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 111.2092 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 109.2052 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 107.7698 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 87.8337 calculate D2E/DX2 analytically ! ! A39 A(7,17,20) 102.6273 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.8466 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 109.2042 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 111.2075 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 107.4026 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 107.4026 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.673 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.2054 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7402 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.2057 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7405 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 115.8997 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.8 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 169.2673 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) 154.6424 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) -35.2902 calculate D2E/DX2 analytically ! ! D5 D(15,1,3,4) -103.6087 calculate D2E/DX2 analytically ! ! D6 D(15,1,3,5) 66.4587 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) -169.5744 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) -45.6597 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) 69.2296 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 33.6125 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) 157.5272 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -87.5836 calculate D2E/DX2 analytically ! ! D13 D(15,1,12,9) -67.2312 calculate D2E/DX2 analytically ! ! D14 D(15,1,12,13) 56.6834 calculate D2E/DX2 analytically ! ! D15 D(15,1,12,14) 171.5727 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) -46.8392 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,17) 179.6145 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,19) 64.4147 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) 75.2861 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) -58.2602 calculate D2E/DX2 analytically ! ! D21 D(3,1,15,19) -173.46 calculate D2E/DX2 analytically ! ! D22 D(12,1,15,16) -163.2584 calculate D2E/DX2 analytically ! ! D23 D(12,1,15,17) 63.1953 calculate D2E/DX2 analytically ! ! D24 D(12,1,15,19) -52.0045 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -170.1716 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) -0.0012 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 170.1701 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -169.2718 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) 35.2971 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,17) -66.4641 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 0.7948 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) -154.6364 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,17) 103.6025 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 87.564 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -157.5462 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) -33.6301 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -69.2388 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 45.651 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 169.5671 calculate D2E/DX2 analytically ! ! D41 D(17,7,9,10) -171.5836 calculate D2E/DX2 analytically ! ! D42 D(17,7,9,11) -56.6938 calculate D2E/DX2 analytically ! ! D43 D(17,7,9,12) 67.2224 calculate D2E/DX2 analytically ! ! D44 D(5,7,17,15) 58.2659 calculate D2E/DX2 analytically ! ! D45 D(5,7,17,18) -75.2803 calculate D2E/DX2 analytically ! ! D46 D(5,7,17,20) 173.4656 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) -179.6083 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) 46.8454 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) -64.4086 calculate D2E/DX2 analytically ! ! D50 D(9,7,17,15) -63.1884 calculate D2E/DX2 analytically ! ! D51 D(9,7,17,18) 163.2654 calculate D2E/DX2 analytically ! ! D52 D(9,7,17,20) 52.0113 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) 0.0108 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) -123.5254 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) 120.2735 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -120.2493 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 116.2145 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0135 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 123.5489 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0128 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -116.1883 calculate D2E/DX2 analytically ! ! D62 D(1,15,17,7) -0.0028 calculate D2E/DX2 analytically ! ! D63 D(1,15,17,18) 103.5139 calculate D2E/DX2 analytically ! ! D64 D(1,15,17,20) -110.779 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) -103.5048 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0119 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 145.719 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,7) 110.7737 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -145.7096 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0026 calculate D2E/DX2 analytically ! ! D71 D(1,15,19,21) 112.0891 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -155.3186 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -2.063 calculate D2E/DX2 analytically ! ! D74 D(7,17,20,21) -112.0889 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 2.0671 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 155.3103 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 3.2662 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 119.4868 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -113.8482 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -3.2677 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -119.4882 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 113.8464 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087731 -1.354955 0.066516 2 1 0 0.927939 -2.428844 -0.025189 3 6 0 2.014342 -0.703855 -0.740568 4 1 0 2.606539 -1.249445 -1.468316 5 6 0 2.014482 0.702484 -0.741397 6 1 0 2.606785 1.247108 -1.469776 7 6 0 1.087963 1.354690 0.064918 8 1 0 0.928413 2.428515 -0.027984 9 6 0 0.701436 0.771158 1.400006 10 1 0 1.422777 1.143242 2.157373 11 1 0 -0.288840 1.161347 1.709991 12 6 0 0.701162 -0.769802 1.400872 13 1 0 -0.289328 -1.159289 1.711076 14 1 0 1.422187 -1.141302 2.158821 15 6 0 -0.638376 -0.700883 -1.025309 16 1 0 -0.380808 -1.417545 -1.781812 17 6 0 -0.638107 0.699954 -1.026102 18 1 0 -0.380403 1.415604 -1.783527 19 8 0 -1.704793 -1.164830 -0.223861 20 8 0 -1.704401 1.165199 -0.225214 21 6 0 -2.366790 0.000626 0.335439 22 1 0 -3.409852 0.000599 -0.008143 23 1 0 -2.220340 0.001230 1.423191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089578 0.000000 3 C 1.390656 2.160468 0.000000 4 H 2.161855 2.508245 1.085349 0.000000 5 C 2.396799 3.390980 1.406339 2.165402 0.000000 6 H 3.382078 4.291617 2.165408 2.496553 1.085345 7 C 2.709646 3.787989 2.396789 3.382070 1.390667 8 H 3.788003 4.857360 3.390983 4.291626 2.160484 9 C 2.539248 3.510342 2.912292 3.992433 2.512849 10 H 3.274894 4.215239 3.487088 4.502428 2.991196 11 H 3.305713 4.169038 3.845630 4.929175 3.394872 12 C 1.507430 2.199431 2.512878 3.477464 2.912344 13 H 2.153869 2.471462 3.394830 4.301477 3.845564 14 H 2.129613 2.583011 2.991399 3.817133 3.487352 15 C 2.144606 2.537603 2.667958 3.320639 3.014581 16 H 2.361533 2.412730 2.707450 3.008451 3.363688 17 C 2.897410 3.639190 3.014581 3.810962 2.667826 18 H 3.640615 4.425302 3.363730 4.015429 2.707407 19 O 2.814010 2.927197 3.783048 4.488141 4.193771 20 O 3.772570 4.459414 4.193806 5.095096 3.782941 21 C 3.720703 4.109454 4.566005 5.436010 4.565931 22 H 4.698016 4.971812 5.518567 6.315986 5.518488 23 H 3.824021 4.232579 4.807445 5.764005 4.807381 6 7 8 9 10 6 H 0.000000 7 C 2.161870 0.000000 8 H 2.508270 1.089581 0.000000 9 C 3.477432 1.507439 2.199433 0.000000 10 H 3.816920 2.129596 2.583043 1.110128 0.000000 11 H 4.301502 2.153888 2.471432 1.108596 1.769212 12 C 3.992486 2.539262 3.510343 1.540960 2.180082 13 H 4.929101 3.305580 4.168880 2.192032 2.903813 14 H 4.502721 3.275075 4.215392 2.180089 2.284544 15 C 3.810943 2.897279 3.639041 3.137540 4.216469 16 H 4.015402 3.640465 4.425172 4.010690 5.032666 17 C 3.320475 2.144370 2.537351 2.772264 3.818150 18 H 3.008343 2.361474 2.412658 3.423532 4.342389 19 O 5.095042 3.772382 4.459179 3.489260 4.558417 20 O 4.487981 2.813784 2.926872 2.929960 3.931469 21 C 5.435896 3.720482 4.109146 3.337819 4.357273 22 H 6.315860 4.697791 4.971490 4.413540 5.417508 23 H 5.763905 3.823823 4.232288 3.021606 3.887867 11 12 13 14 15 11 H 0.000000 12 C 2.192030 0.000000 13 H 2.320637 1.108601 0.000000 14 H 2.903663 1.110125 1.769204 0.000000 15 C 3.327453 2.772267 2.796386 3.818190 0.000000 16 H 4.341869 3.423405 3.503617 4.342314 1.073425 17 C 2.796619 3.137519 3.327248 4.216489 1.400837 18 H 3.503955 4.010758 4.341731 5.032814 2.262955 19 O 3.340031 2.929919 2.397406 3.931378 1.412378 20 O 2.397676 3.489286 3.339895 4.558413 2.293213 21 C 2.748553 3.337818 2.748386 4.357186 2.308932 22 H 3.747004 4.413533 3.746829 5.417405 3.034433 23 H 2.271303 3.021615 2.271231 3.887742 2.998454 16 17 18 19 20 16 H 0.000000 17 C 2.262985 0.000000 18 H 2.833150 1.073433 0.000000 19 O 2.060100 2.293214 3.293207 0.000000 20 O 3.293244 1.412394 2.060100 2.330029 0.000000 21 C 3.230802 2.308939 3.230776 1.452358 1.452350 22 H 3.785781 3.034454 3.785735 2.076532 2.076530 23 H 3.958388 2.998452 3.958391 2.082850 2.082848 21 22 23 21 C 0.000000 22 H 1.098193 0.000000 23 H 1.097566 1.861090 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 -1.094296 1.354829 0.100886 2 1 0 -0.935020 2.428683 0.007887 3 6 0 -2.023526 0.702993 -0.702586 4 1 0 -2.618298 1.247964 -1.428695 5 6 0 -2.023405 -0.703346 -0.702432 6 1 0 -2.618080 -1.248589 -1.428411 7 6 0 -1.094025 -1.354817 0.101181 8 1 0 -0.934591 -2.428677 0.008487 9 6 0 -0.703068 -0.770280 1.434538 10 1 0 -1.421758 -1.141968 2.194615 11 1 0 0.288330 -1.160069 1.741425 12 6 0 -0.703080 0.770680 1.434327 13 1 0 0.288386 1.160568 1.740887 14 1 0 -1.421592 1.142576 2.194466 15 6 0 0.628208 0.700314 -0.996349 16 1 0 0.367933 1.416398 -1.752471 17 6 0 0.628200 -0.700524 -0.996163 18 1 0 0.368055 -1.416751 -1.752206 19 8 0 1.697259 1.165018 -0.198858 20 8 0 1.697300 -1.165011 -0.198582 21 6 0 2.361373 0.000077 0.359001 22 1 0 3.403261 0.000056 0.011872 23 1 0 2.218625 0.000205 1.447244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000536 1.0978229 1.0231965 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.067920310422 2.560255555104 0.190646297537 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.766930958774 4.589545265982 0.014905068090 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -3.823910392912 1.328464044591 -1.327694419800 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -4.947865544581 2.358309622232 -2.699842965076 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -3.823681624932 -1.329131612388 -1.327404238077 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -4.947455005233 -2.359492108950 -2.699305895824 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -2.067408390909 -2.560233476419 0.191205202391 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.766120593399 -4.589535138362 0.016037703477 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -1.328606493267 -1.455619085142 2.710884594827 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -2.686733119659 -2.158006722087 4.147222093659 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 0.544864851248 -2.192213054147 3.290816228367 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -1.328629258680 1.456374138773 2.710484787223 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.544970322379 2.193154978178 3.289800439682 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.686420444385 2.159156635910 4.146939440307 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 1.187141123219 1.323400884242 -1.882826253418 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 0.695293545396 2.676604932006 -3.311690084689 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 1.187125894402 -1.323798026057 -1.882474868461 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 0.695522956238 -2.677271871794 -3.311190368185 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.207354577604 2.201565503401 -0.375786747786 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 3.207432069329 -2.201551714858 -0.375266274888 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 4.462348807023 0.000144648092 0.678412746896 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 6.431230977005 0.000106458169 0.022433959829 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 4.192593717168 0.000388269728 2.734895467044 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3662186350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd_opt+freqPM6MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543300439534E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.51D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.90D-09 Max=6.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.31 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62453 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48979 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.07567 0.34943 -0.04559 -0.01421 0.04396 2 1PX 0.01825 -0.03885 -0.01516 -0.02023 -0.12742 3 1PY -0.02592 -0.10882 -0.00249 0.00166 -0.03215 4 1PZ 0.00111 0.00651 0.00276 -0.13295 -0.13714 5 2 H 1S 0.02718 0.11186 -0.02571 0.00006 -0.00046 6 3 C 1S 0.05036 0.35475 -0.01504 0.14081 0.38477 7 1PX 0.02395 0.08928 -0.00891 0.01438 -0.01168 8 1PY -0.00885 -0.06369 -0.01132 -0.03197 -0.09496 9 1PZ 0.01353 0.07422 -0.00401 -0.03794 -0.02302 10 4 H 1S 0.01265 0.10626 -0.00634 0.06570 0.16459 11 5 C 1S 0.05036 0.35476 0.01500 0.14087 0.38455 12 1PX 0.02395 0.08928 0.00891 0.01440 -0.01177 13 1PY 0.00886 0.06371 -0.01133 0.03192 0.09512 14 1PZ 0.01353 0.07421 0.00400 -0.03793 -0.02309 15 6 H 1S 0.01265 0.10626 0.00633 0.06572 0.16448 16 7 C 1S 0.07569 0.34946 0.04556 -0.01410 0.04355 17 1PX 0.01826 -0.03887 0.01517 -0.02022 -0.12740 18 1PY 0.02593 0.10881 -0.00250 -0.00170 0.03211 19 1PZ 0.00111 0.00648 -0.00276 -0.13296 -0.13714 20 8 H 1S 0.02719 0.11187 0.02570 0.00012 -0.00066 21 9 C 1S 0.08109 0.32369 0.02499 -0.30784 -0.28381 22 1PX 0.01142 -0.03522 0.00482 -0.00652 -0.03092 23 1PY 0.01308 0.04997 -0.01503 -0.05627 -0.05008 24 1PZ -0.02366 -0.07933 -0.01047 -0.03812 -0.04060 25 10 H 1S 0.02515 0.12582 0.00896 -0.14066 -0.12418 26 11 H 1S 0.04719 0.11257 0.02050 -0.14375 -0.13435 27 12 C 1S 0.08109 0.32368 -0.02503 -0.30790 -0.28362 28 1PX 0.01142 -0.03523 -0.00482 -0.00651 -0.03095 29 1PY -0.01308 -0.05000 -0.01502 0.05623 0.05018 30 1PZ -0.02366 -0.07931 0.01048 -0.03811 -0.04068 31 13 H 1S 0.04720 0.11257 -0.02052 -0.14377 -0.13426 32 14 H 1S 0.02515 0.12581 -0.00898 -0.14069 -0.12409 33 15 C 1S 0.29181 0.07907 -0.15745 0.36398 -0.22053 34 1PX 0.13048 -0.09778 -0.11554 -0.00270 -0.01711 35 1PY -0.07005 -0.01765 -0.11105 -0.07830 0.04173 36 1PZ 0.10480 -0.00691 -0.08465 -0.04910 0.00416 37 16 H 1S 0.07241 0.05048 -0.06544 0.16180 -0.08336 38 17 C 1S 0.29181 0.07911 0.15746 0.36400 -0.22060 39 1PX 0.13047 -0.09777 0.11556 -0.00271 -0.01708 40 1PY 0.07008 0.01762 -0.11102 0.07828 -0.04168 41 1PZ 0.10477 -0.00690 0.08468 -0.04913 0.00417 42 18 H 1S 0.07241 0.05049 0.06544 0.16182 -0.08342 43 19 O 1S 0.47132 -0.14693 -0.62423 -0.04706 0.05196 44 1PX -0.05740 -0.03529 0.05466 -0.16517 0.14866 45 1PY -0.21081 0.05207 0.08857 0.04776 -0.05371 46 1PZ -0.03219 -0.00507 0.03463 -0.15669 0.10289 47 20 O 1S 0.47129 -0.14686 0.62426 -0.04709 0.05203 48 1PX -0.05740 -0.03530 -0.05465 -0.16519 0.14871 49 1PY 0.21080 -0.05206 0.08859 -0.04781 0.05375 50 1PZ -0.03224 -0.00506 -0.03465 -0.15668 0.10290 51 21 C 1S 0.33188 -0.11909 0.00003 -0.34962 0.29615 52 1PX -0.15157 0.02325 0.00000 -0.02437 0.03453 53 1PY -0.00001 -0.00001 -0.25061 0.00000 -0.00003 54 1PZ -0.11791 0.04121 0.00002 -0.04429 0.00185 55 22 H 1S 0.10120 -0.04738 0.00001 -0.15742 0.14578 56 23 H 1S 0.10829 -0.02763 0.00001 -0.18249 0.12002 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.45393 -0.02355 -0.05761 -0.06514 0.36560 2 1PX 0.03375 0.04072 0.02486 0.17618 0.02622 3 1PY -0.01884 -0.00080 0.00318 0.00868 0.13715 4 1PZ -0.00210 -0.01769 -0.11099 0.23802 -0.01593 5 2 H 1S -0.21778 -0.00843 -0.01284 -0.01917 0.25249 6 3 C 1S -0.23757 -0.07764 0.00974 -0.29739 -0.19336 7 1PX -0.07874 0.02541 0.00869 -0.01658 0.17508 8 1PY -0.16949 0.01739 0.00557 -0.19924 0.22353 9 1PZ -0.06390 -0.01098 -0.02739 0.01129 0.15037 10 4 H 1S -0.10901 -0.03512 0.01378 -0.19242 -0.13856 11 5 C 1S 0.23786 -0.07764 -0.00970 0.29744 -0.19334 12 1PX 0.07876 0.02542 -0.00872 0.01660 0.17512 13 1PY -0.16939 -0.01738 0.00563 -0.19920 -0.22348 14 1PZ 0.06392 -0.01098 0.02737 -0.01127 0.15043 15 6 H 1S 0.10913 -0.03512 -0.01376 0.19245 -0.13854 16 7 C 1S 0.45396 -0.02356 0.05752 0.06510 0.36562 17 1PX -0.03387 0.04073 -0.02490 -0.17617 0.02622 18 1PY -0.01883 0.00081 0.00325 0.00861 -0.13715 19 1PZ 0.00201 -0.01772 0.11101 -0.23803 -0.01590 20 8 H 1S 0.21778 -0.00844 0.01277 0.01913 0.25249 21 9 C 1S 0.23441 -0.02637 0.17095 -0.31603 -0.15477 22 1PX -0.02802 0.02641 -0.01190 -0.02754 -0.03888 23 1PY -0.13938 -0.00030 -0.09393 0.17133 -0.15155 24 1PZ -0.07890 -0.00224 0.00727 -0.03228 -0.19133 25 10 H 1S 0.11095 -0.02196 0.10082 -0.17611 -0.10277 26 11 H 1S 0.10593 0.00699 0.09156 -0.19324 -0.08799 27 12 C 1S -0.23461 -0.02634 -0.17092 0.31604 -0.15476 28 1PX 0.02802 0.02641 0.01191 0.02754 -0.03890 29 1PY -0.13932 0.00032 -0.09397 0.17133 0.15150 30 1PZ 0.07890 -0.00224 -0.00721 0.03225 -0.19137 31 13 H 1S -0.10602 0.00701 -0.09154 0.19324 -0.08797 32 14 H 1S -0.11104 -0.02194 -0.10080 0.17612 -0.10277 33 15 C 1S -0.08265 0.26143 0.33699 0.09352 -0.04190 34 1PX 0.05056 -0.11498 0.02722 0.02450 -0.06282 35 1PY -0.05898 -0.21539 0.22900 0.06338 0.08147 36 1PZ -0.00117 -0.11223 -0.03620 0.00896 0.03019 37 16 H 1S -0.07190 0.10568 0.25181 0.05401 0.01557 38 17 C 1S 0.08237 0.26144 -0.33696 -0.09353 -0.04198 39 1PX -0.05059 -0.11498 -0.02723 -0.02451 -0.06285 40 1PY -0.05905 0.21536 0.22903 0.06336 -0.08141 41 1PZ 0.00121 -0.11229 0.03613 -0.00897 0.03023 42 18 H 1S 0.07179 0.10569 -0.25180 -0.05400 0.01550 43 19 O 1S 0.09097 -0.37412 -0.10979 -0.04678 0.03741 44 1PX 0.05521 0.09077 -0.28288 -0.11637 0.01516 45 1PY -0.02229 -0.16765 0.06249 0.02359 0.03606 46 1PZ 0.02405 0.07010 -0.24512 -0.06970 0.03429 47 20 O 1S -0.09093 -0.37414 0.10975 0.04680 0.03742 48 1PX -0.05503 0.09075 0.28288 0.11637 0.01524 49 1PY -0.02224 0.16766 0.06257 0.02359 -0.03603 50 1PZ -0.02391 0.07005 0.24509 0.06970 0.03438 51 21 C 1S 0.00018 0.43115 0.00001 0.00000 0.04224 52 1PX 0.00002 0.09798 0.00001 0.00000 0.02503 53 1PY 0.06685 0.00002 -0.27617 -0.10145 -0.00004 54 1PZ 0.00000 0.08083 0.00003 0.00002 0.01773 55 22 H 1S 0.00009 0.23011 0.00001 0.00000 0.03096 56 23 H 1S 0.00008 0.23109 0.00000 0.00000 0.02119 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62453 -0.59962 -0.57201 1 1 C 1S -0.02668 -0.01471 0.05585 -0.22116 -0.00931 2 1PX 0.01834 0.11312 -0.03103 -0.13852 -0.00548 3 1PY 0.12924 0.12151 0.29060 -0.17466 0.02458 4 1PZ -0.03990 -0.06281 0.01504 0.00382 -0.08079 5 2 H 1S 0.07858 0.08647 0.20890 -0.24495 0.01436 6 3 C 1S 0.01425 0.02940 0.03584 0.23071 -0.01929 7 1PX -0.06883 -0.07037 -0.19178 -0.12893 0.05209 8 1PY 0.06253 0.03262 0.19564 0.13116 0.06948 9 1PZ -0.11710 -0.16559 -0.15875 -0.10412 -0.04291 10 4 H 1S 0.10087 0.11987 0.21942 0.25448 0.01380 11 5 C 1S 0.01425 0.02932 0.03591 -0.23071 -0.01929 12 1PX -0.06882 -0.07034 -0.19177 0.12890 0.05211 13 1PY -0.06257 -0.03262 -0.19575 0.13120 -0.06948 14 1PZ -0.11709 -0.16556 -0.15872 0.10409 -0.04293 15 6 H 1S 0.10086 0.11980 0.21948 -0.25447 0.01382 16 7 C 1S -0.02669 -0.01464 0.05580 0.22118 -0.00936 17 1PX 0.01836 0.11321 -0.03102 0.13854 -0.00545 18 1PY -0.12926 -0.12155 -0.29056 -0.17465 -0.02456 19 1PZ -0.03988 -0.06275 0.01511 -0.00378 -0.08082 20 8 H 1S 0.07858 0.08653 0.20884 0.24496 0.01431 21 9 C 1S 0.03708 -0.02636 0.01676 -0.16836 0.00856 22 1PX 0.01439 0.23286 -0.02046 -0.00301 0.01541 23 1PY -0.03130 -0.06317 -0.14511 0.06475 0.02052 24 1PZ 0.12961 0.02849 0.14811 -0.17461 0.08621 25 10 H 1S 0.07540 -0.08126 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32 33 34 35 31 13 H 1S 0.85745 32 14 H 1S 0.00000 0.86221 33 15 C 1S 0.00000 0.00000 1.13192 34 1PX 0.00000 0.00000 0.00000 0.90477 35 1PY 0.00000 0.00000 0.00000 0.00000 0.97693 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.97949 37 16 H 1S 0.00000 0.82325 38 17 C 1S 0.00000 0.00000 1.13192 39 1PX 0.00000 0.00000 0.00000 0.90475 40 1PY 0.00000 0.00000 0.00000 0.00000 0.97695 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.97946 42 18 H 1S 0.00000 0.82326 43 19 O 1S 0.00000 0.00000 1.85706 44 1PX 0.00000 0.00000 0.00000 1.48807 45 1PY 0.00000 0.00000 0.00000 0.00000 1.39670 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.68400 47 20 O 1S 0.00000 1.85706 48 1PX 0.00000 0.00000 1.48807 49 1PY 0.00000 0.00000 0.00000 1.39667 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.68406 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12623 52 1PX 0.00000 0.96796 53 1PY 0.00000 0.00000 0.68994 54 1PZ 0.00000 0.00000 0.00000 1.00719 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87186 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87621 Gross orbital populations: 1 1 1 C 1S 1.12205 2 1PX 0.94920 3 1PY 1.04517 4 1PZ 0.96440 5 2 H 1S 0.87018 6 3 C 1S 1.10313 7 1PX 1.02338 8 1PY 1.00409 9 1PZ 1.07075 10 4 H 1S 0.85787 11 5 C 1S 1.10313 12 1PX 1.02338 13 1PY 1.00412 14 1PZ 1.07077 15 6 H 1S 0.85786 16 7 C 1S 1.12205 17 1PX 0.94917 18 1PY 1.04517 19 1PZ 0.96438 20 8 H 1S 0.87018 21 9 C 1S 1.08578 22 1PX 1.14046 23 1PY 0.99972 24 1PZ 1.03230 25 10 H 1S 0.86220 26 11 H 1S 0.85745 27 12 C 1S 1.08577 28 1PX 1.14045 29 1PY 0.99973 30 1PZ 1.03230 31 13 H 1S 0.85745 32 14 H 1S 0.86221 33 15 C 1S 1.13192 34 1PX 0.90477 35 1PY 0.97693 36 1PZ 0.97949 37 16 H 1S 0.82325 38 17 C 1S 1.13192 39 1PX 0.90475 40 1PY 0.97695 41 1PZ 0.97946 42 18 H 1S 0.82326 43 19 O 1S 1.85706 44 1PX 1.48807 45 1PY 1.39670 46 1PZ 1.68400 47 20 O 1S 1.85706 48 1PX 1.48807 49 1PY 1.39667 50 1PZ 1.68406 51 21 C 1S 1.12623 52 1PX 0.96796 53 1PY 0.68994 54 1PZ 1.00719 55 22 H 1S 0.87186 56 23 H 1S 0.87621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080813 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.870180 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201349 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857868 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201398 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857864 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080762 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870180 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258260 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862204 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857452 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258254 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857445 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862207 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993103 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823248 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993084 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823255 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425836 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425858 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791313 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871856 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876213 Mulliken charges: 1 1 C -0.080813 2 H 0.129820 3 C -0.201349 4 H 0.142132 5 C -0.201398 6 H 0.142136 7 C -0.080762 8 H 0.129820 9 C -0.258260 10 H 0.137796 11 H 0.142548 12 C -0.258254 13 H 0.142555 14 H 0.137793 15 C 0.006897 16 H 0.176752 17 C 0.006916 18 H 0.176745 19 O -0.425836 20 O -0.425858 21 C 0.208687 22 H 0.128144 23 H 0.123787 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049007 3 C -0.059217 5 C -0.059261 7 C 0.049058 9 C 0.022084 12 C 0.022094 15 C 0.183649 17 C 0.183661 19 O -0.425836 20 O -0.425858 21 C 0.460618 APT charges: 1 1 C -0.040571 2 H 0.120351 3 C -0.239725 4 H 0.168962 5 C -0.239851 6 H 0.168975 7 C -0.040501 8 H 0.120369 9 C -0.258917 10 H 0.131501 11 H 0.127618 12 C -0.258923 13 H 0.127622 14 H 0.131505 15 C 0.173886 16 H 0.142949 17 C 0.173759 18 H 0.142964 19 O -0.611953 20 O -0.611855 21 C 0.403176 22 H 0.102897 23 H 0.065667 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079780 3 C -0.070763 5 C -0.070876 7 C 0.079868 9 C 0.000202 12 C 0.000204 15 C 0.316834 17 C 0.316723 19 O -0.611953 20 O -0.611855 21 C 0.571740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0681 Y= 0.0001 Z= 0.2344 Tot= 0.2441 N-N= 3.833662186350D+02 E-N=-6.904662628939D+02 KE=-3.754910851582D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169904 -1.024701 2 O -1.083887 -1.115492 3 O -1.061952 -0.869017 4 O -0.971862 -0.974423 5 O -0.947497 -0.964120 6 O -0.943817 -0.982711 7 O -0.870944 -0.804200 8 O -0.805742 -0.745579 9 O -0.783583 -0.807165 10 O -0.764680 -0.793703 11 O -0.657742 -0.622421 12 O -0.646371 -0.619387 13 O -0.624525 -0.617290 14 O -0.599623 -0.643696 15 O -0.572011 -0.472079 16 O -0.570928 -0.540387 17 O -0.557999 -0.580332 18 O -0.524324 -0.499594 19 O -0.503386 -0.527375 20 O -0.500866 -0.465153 21 O -0.492314 -0.516479 22 O -0.489794 -0.350438 23 O -0.474268 -0.404835 24 O -0.463240 -0.468011 25 O -0.433054 -0.424602 26 O -0.424099 -0.433277 27 O -0.422742 -0.444427 28 O -0.392716 -0.386255 29 O -0.308196 -0.376312 30 O -0.301899 -0.301094 31 V 0.011602 -0.282775 32 V 0.014579 -0.299756 33 V 0.058983 -0.187662 34 V 0.079004 -0.152300 35 V 0.086246 -0.259061 36 V 0.109595 -0.133740 37 V 0.150532 -0.219136 38 V 0.153202 -0.229132 39 V 0.158998 -0.146447 40 V 0.166132 -0.166967 41 V 0.177835 -0.273430 42 V 0.179297 -0.222143 43 V 0.184521 -0.186226 44 V 0.185229 -0.246042 45 V 0.194133 -0.229541 46 V 0.202627 -0.265682 47 V 0.207600 -0.260454 48 V 0.208743 -0.242831 49 V 0.213923 -0.269469 50 V 0.217960 -0.266529 51 V 0.223409 -0.252214 52 V 0.230724 -0.264171 53 V 0.234485 -0.249917 54 V 0.237112 -0.260392 55 V 0.239252 -0.215209 56 V 0.239904 -0.249483 Total kinetic energy from orbitals=-3.754910851582D+01 Exact polarizability: 101.001 0.003 86.915 7.304 -0.001 62.029 Approx polarizability: 81.513 0.004 83.840 10.167 -0.003 46.267 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 --- -959.3597 -3.0838 -2.1744 -0.6625 -0.0081 0.9914 Low frequencies --- 3.0287 90.7454 111.8117 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9825464 7.8720219 13.0219269 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 -- -959.3597 90.7454 111.8117 Red. masses -- 6.6451 4.4317 5.2243 Frc consts -- 3.6034 0.0215 0.0385 IR Inten -- 15.8093 0.2235 0.7025 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.07 -0.12 -0.20 0.07 -0.01 0.23 -0.09 -0.19 2 1 0.01 -0.02 -0.02 -0.29 0.07 -0.07 0.23 -0.09 -0.21 3 6 -0.04 -0.11 -0.05 -0.08 -0.07 -0.02 0.09 -0.06 -0.09 4 1 -0.15 0.05 0.16 -0.13 -0.17 -0.05 0.15 -0.07 -0.14 5 6 -0.04 0.11 -0.05 0.08 -0.07 0.02 -0.09 -0.06 0.09 6 1 -0.15 -0.05 0.16 0.13 -0.17 0.05 -0.15 -0.07 0.14 7 6 0.31 0.07 -0.12 0.20 0.07 0.01 -0.23 -0.09 0.19 8 1 0.01 0.02 -0.02 0.29 0.07 0.07 -0.23 -0.09 0.21 9 6 -0.01 0.00 0.02 0.08 0.15 0.02 0.00 0.01 0.06 10 1 -0.04 -0.02 -0.04 0.07 0.10 -0.01 0.15 0.07 0.23 11 1 -0.01 0.01 0.07 0.10 0.26 0.08 0.06 0.03 -0.09 12 6 -0.01 0.00 0.02 -0.08 0.15 -0.02 0.00 0.01 -0.06 13 1 -0.01 -0.01 0.07 -0.10 0.26 -0.08 -0.06 0.03 0.09 14 1 -0.04 0.02 -0.04 -0.07 0.10 0.01 -0.15 0.07 -0.23 15 6 -0.26 0.14 0.19 0.05 0.04 0.06 -0.05 0.11 0.10 16 1 0.30 -0.13 -0.28 0.03 0.16 0.18 0.21 0.12 -0.01 17 6 -0.26 -0.14 0.19 -0.05 0.04 -0.06 0.05 0.11 -0.10 18 1 0.30 0.13 -0.28 -0.03 0.16 -0.18 -0.21 0.12 0.01 19 8 0.00 -0.01 -0.01 0.01 -0.09 0.17 -0.03 0.03 0.18 20 8 0.00 0.01 -0.01 -0.01 -0.09 -0.17 0.03 0.03 -0.18 21 6 -0.02 0.00 -0.01 0.00 -0.18 0.00 0.00 -0.02 0.00 22 1 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.00 0.05 0.00 23 1 -0.01 0.00 -0.01 0.00 -0.32 0.00 0.00 -0.21 0.00 4 5 6 A A A Frequencies -- 166.4464 207.8674 214.5339 Red. masses -- 2.4610 4.3863 1.9852 Frc consts -- 0.0402 0.1117 0.0538 IR Inten -- 8.9517 9.8719 0.0541 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.01 0.00 -0.08 0.01 0.03 0.01 2 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 0.10 0.02 0.01 3 6 0.01 0.00 0.04 -0.07 0.00 0.03 0.03 0.06 -0.02 4 1 -0.02 0.00 0.06 -0.17 0.00 0.11 0.08 0.07 -0.06 5 6 0.01 0.00 0.04 -0.07 0.00 0.03 -0.03 0.06 0.02 6 1 -0.02 0.00 0.06 -0.17 0.00 0.11 -0.08 0.07 0.06 7 6 0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 0.03 -0.01 8 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 -0.10 0.02 -0.01 9 6 0.08 0.00 -0.01 0.20 0.00 -0.13 0.15 0.01 -0.05 10 1 0.08 0.01 0.00 0.32 0.00 -0.03 0.41 -0.19 0.09 11 1 0.07 -0.02 -0.02 0.25 -0.01 -0.27 0.30 0.17 -0.29 12 6 0.08 0.00 -0.01 0.20 0.00 -0.13 -0.15 0.01 0.05 13 1 0.07 0.02 -0.01 0.24 0.01 -0.27 -0.30 0.17 0.30 14 1 0.08 -0.01 0.00 0.32 0.00 -0.03 -0.41 -0.19 -0.09 15 6 0.00 0.00 -0.07 0.02 0.00 -0.04 -0.02 -0.08 -0.01 16 1 0.00 0.00 -0.07 0.09 0.01 -0.05 -0.04 -0.11 -0.03 17 6 0.00 0.00 -0.07 0.02 0.00 -0.04 0.02 -0.08 0.01 18 1 0.01 0.00 -0.07 0.09 -0.01 -0.05 0.04 -0.11 0.03 19 8 -0.01 0.00 -0.07 -0.15 0.01 0.19 -0.06 -0.02 0.00 20 8 -0.01 0.00 -0.07 -0.15 -0.01 0.19 0.06 -0.02 0.00 21 6 -0.22 0.00 0.20 -0.01 0.00 0.01 0.00 0.01 0.00 22 1 -0.09 0.00 0.61 -0.09 0.00 -0.25 0.00 0.06 0.00 23 1 -0.65 0.00 0.15 0.27 0.00 0.05 0.00 0.01 0.00 7 8 9 A A A Frequencies -- 226.8121 258.4375 357.8257 Red. masses -- 4.7373 4.7863 2.7923 Frc consts -- 0.1436 0.1883 0.2106 IR Inten -- 0.4106 0.8392 1.8012 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.09 0.01 0.09 0.11 -0.02 -0.05 2 1 0.04 0.04 0.00 0.11 0.01 0.12 0.26 -0.05 -0.14 3 6 -0.01 0.07 0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 4 1 -0.04 0.09 0.07 0.40 -0.01 -0.21 -0.18 0.00 0.23 5 6 0.01 0.07 -0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 6 1 0.04 0.09 -0.07 0.40 0.01 -0.21 -0.18 0.00 0.23 7 6 -0.01 0.04 -0.02 0.09 -0.01 0.09 0.11 0.02 -0.05 8 1 -0.04 0.04 0.00 0.11 -0.01 0.12 0.26 0.05 -0.14 9 6 -0.12 0.04 0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 10 1 -0.31 0.18 -0.09 -0.06 0.00 0.06 -0.30 0.01 -0.15 11 1 -0.22 -0.09 0.19 -0.02 0.01 0.17 -0.19 0.00 0.24 12 6 0.12 0.04 -0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 13 1 0.22 -0.09 -0.19 -0.02 -0.01 0.17 -0.19 0.00 0.24 14 1 0.31 0.18 0.09 -0.06 0.00 0.06 -0.30 -0.01 -0.15 15 6 -0.07 -0.16 -0.01 -0.05 0.00 -0.12 0.11 -0.01 -0.13 16 1 -0.11 -0.22 -0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 17 6 0.07 -0.16 0.01 -0.05 0.00 -0.12 0.11 0.01 -0.13 18 1 0.11 -0.22 0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 19 8 -0.25 -0.02 0.13 -0.19 0.01 0.04 -0.02 0.01 0.03 20 8 0.25 -0.02 -0.13 -0.19 -0.01 0.04 -0.02 -0.01 0.03 21 6 0.00 0.06 0.00 -0.10 0.00 -0.09 0.01 0.00 -0.02 22 1 0.00 0.31 0.00 -0.16 0.00 -0.28 -0.01 0.00 -0.09 23 1 0.00 -0.08 0.00 0.09 0.00 -0.07 0.08 0.00 -0.01 10 11 12 A A A Frequencies -- 452.5331 517.8596 558.1761 Red. masses -- 2.6288 4.4164 4.9165 Frc consts -- 0.3172 0.6978 0.9025 IR Inten -- 1.7747 0.6700 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.04 -0.04 0.03 -0.13 -0.08 0.05 -0.05 2 1 0.03 -0.01 -0.07 0.09 0.01 -0.01 -0.11 0.07 0.11 3 6 -0.14 0.00 0.15 -0.16 0.13 -0.04 -0.03 0.11 -0.15 4 1 -0.42 0.06 0.43 -0.37 0.06 0.10 0.07 0.00 -0.30 5 6 0.14 0.00 -0.15 0.16 0.13 0.04 0.03 0.11 0.16 6 1 0.42 0.06 -0.43 0.37 0.06 -0.10 -0.07 0.00 0.30 7 6 -0.08 -0.02 0.04 0.04 0.03 0.13 0.08 0.05 0.05 8 1 -0.03 -0.01 0.07 -0.09 0.01 0.01 0.11 0.07 -0.11 9 6 0.00 0.05 -0.01 0.04 -0.17 0.17 0.02 -0.09 0.09 10 1 0.12 0.05 0.10 0.10 -0.14 0.23 -0.10 -0.05 0.01 11 1 0.06 0.08 -0.13 0.06 -0.12 0.17 -0.04 -0.10 0.24 12 6 0.00 0.05 0.01 -0.04 -0.17 -0.17 -0.02 -0.09 -0.09 13 1 -0.06 0.08 0.13 -0.06 -0.12 -0.17 0.04 -0.10 -0.24 14 1 -0.12 0.05 -0.10 -0.10 -0.14 -0.23 0.10 -0.05 -0.01 15 6 -0.10 -0.01 0.08 0.12 0.01 -0.13 -0.23 0.00 0.22 16 1 -0.04 -0.03 0.03 0.16 -0.03 -0.16 -0.25 0.05 0.24 17 6 0.10 -0.01 -0.08 -0.12 0.01 0.13 0.23 0.00 -0.22 18 1 0.04 -0.03 -0.03 -0.16 -0.03 0.16 0.25 0.05 -0.24 19 8 0.02 -0.02 -0.03 -0.01 0.01 0.04 0.02 -0.04 -0.08 20 8 -0.02 -0.02 0.03 0.01 0.01 -0.04 -0.02 -0.04 0.08 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 23 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 571.8369 696.3310 770.5332 Red. masses -- 5.9361 6.8906 5.6685 Frc consts -- 1.1437 1.9685 1.9829 IR Inten -- 1.9416 0.6821 4.7901 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.35 -0.03 0.00 -0.02 -0.01 0.04 0.07 -0.02 2 1 -0.02 0.33 -0.04 0.05 -0.03 -0.04 -0.31 0.13 0.18 3 6 0.15 0.02 0.16 -0.01 0.00 -0.01 0.06 -0.04 0.03 4 1 0.00 -0.19 0.11 -0.01 0.01 0.00 0.00 -0.03 0.08 5 6 0.15 -0.02 0.16 -0.01 0.00 -0.01 -0.06 -0.04 -0.03 6 1 0.00 0.19 0.10 -0.01 -0.01 0.00 0.00 -0.03 -0.08 7 6 0.03 -0.35 -0.03 0.00 0.02 -0.01 -0.04 0.07 0.02 8 1 -0.02 -0.33 -0.04 0.05 0.03 -0.04 0.31 0.13 -0.18 9 6 -0.05 -0.04 -0.19 0.02 0.00 -0.01 -0.01 -0.02 0.03 10 1 -0.16 0.12 -0.20 -0.03 0.03 -0.03 0.09 -0.04 0.11 11 1 -0.09 0.05 0.02 -0.02 -0.05 0.04 0.02 -0.03 -0.08 12 6 -0.05 0.04 -0.19 0.02 0.00 -0.01 0.01 -0.02 -0.03 13 1 -0.09 -0.05 0.02 -0.02 0.05 0.04 -0.02 -0.03 0.07 14 1 -0.16 -0.12 -0.20 -0.03 -0.03 -0.03 -0.09 -0.04 -0.11 15 6 -0.07 0.00 0.09 0.14 0.02 0.14 -0.12 0.25 -0.17 16 1 -0.11 -0.03 0.08 -0.17 -0.31 -0.08 -0.14 0.27 -0.15 17 6 -0.07 0.00 0.09 0.14 -0.02 0.14 0.12 0.25 0.17 18 1 -0.11 0.03 0.08 -0.17 0.31 -0.08 0.14 0.27 0.15 19 8 -0.01 0.01 -0.01 0.01 0.37 0.00 -0.16 -0.15 -0.10 20 8 -0.01 0.00 -0.01 0.01 -0.37 0.00 0.16 -0.15 0.10 21 6 -0.01 0.00 -0.01 -0.22 0.00 -0.18 0.00 -0.17 0.00 22 1 -0.02 0.00 -0.01 -0.24 0.00 -0.19 0.00 0.13 0.00 23 1 -0.02 0.00 -0.01 -0.36 0.00 -0.21 0.00 0.09 0.00 16 17 18 A A A Frequencies -- 772.0603 792.4493 829.4561 Red. masses -- 1.2638 1.1543 2.3443 Frc consts -- 0.4438 0.4271 0.9503 IR Inten -- 8.7485 63.8916 11.0592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.02 -0.02 -0.02 0.03 0.12 -0.02 2 1 0.06 -0.05 -0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 3 6 -0.01 0.01 -0.01 -0.03 0.01 0.05 0.10 -0.07 0.06 4 1 0.07 0.01 -0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 5 6 -0.01 -0.01 -0.01 -0.03 -0.01 0.05 -0.10 -0.07 -0.06 6 1 0.07 -0.01 -0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 7 6 0.00 0.04 -0.01 0.02 0.02 -0.02 -0.03 0.12 0.02 8 1 0.06 0.05 -0.04 0.39 0.09 -0.24 0.30 0.17 -0.13 9 6 0.09 0.00 -0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 10 1 -0.30 0.25 -0.22 0.11 -0.09 0.06 0.16 -0.05 0.24 11 1 -0.15 -0.24 0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 12 6 0.09 0.00 -0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 13 1 -0.15 0.24 0.31 0.06 -0.09 -0.12 -0.04 -0.05 0.09 14 1 -0.30 -0.25 -0.22 0.11 0.09 0.06 -0.16 -0.05 -0.24 15 6 -0.02 -0.02 0.03 -0.02 -0.02 0.03 0.07 -0.07 0.05 16 1 -0.22 0.08 0.20 -0.11 0.01 0.08 -0.25 0.10 0.32 17 6 -0.02 0.02 0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 18 1 -0.22 -0.08 0.20 -0.11 -0.01 0.08 0.25 0.10 -0.32 19 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 20 8 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.05 0.00 23 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 858.9146 860.6487 933.3025 Red. masses -- 1.3224 1.1745 1.7243 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4871 19.4787 3.0744 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.01 0.03 -0.02 -0.01 -0.01 0.08 0.01 2 1 0.20 -0.10 -0.09 0.16 -0.04 -0.03 0.43 -0.02 -0.30 3 6 -0.03 0.03 -0.02 0.05 0.01 -0.03 -0.01 -0.04 0.12 4 1 0.01 0.04 -0.04 -0.28 0.06 0.28 0.31 -0.08 -0.18 5 6 0.04 0.03 0.02 0.05 -0.01 -0.03 0.01 -0.04 -0.12 6 1 -0.02 0.04 0.05 -0.28 -0.06 0.28 -0.31 -0.08 0.18 7 6 -0.01 -0.07 0.01 0.03 0.03 -0.02 0.01 0.08 -0.01 8 1 -0.19 -0.10 0.09 0.16 0.05 -0.03 -0.43 -0.02 0.30 9 6 0.00 0.02 -0.01 -0.03 0.01 0.00 0.06 -0.03 0.04 10 1 0.00 0.06 0.01 0.08 -0.13 0.02 -0.07 -0.04 -0.07 11 1 0.00 0.04 -0.01 0.05 0.12 -0.09 -0.01 -0.06 0.20 12 6 0.00 0.02 0.01 -0.03 -0.01 0.00 -0.06 -0.03 -0.04 13 1 0.00 0.03 0.00 0.05 -0.12 -0.09 0.01 -0.06 -0.20 14 1 0.01 0.06 -0.01 0.08 0.13 0.02 0.07 -0.04 0.07 15 6 0.06 0.01 -0.02 0.00 -0.02 0.01 -0.02 0.02 0.01 16 1 -0.42 0.28 0.41 -0.35 0.16 0.31 -0.05 -0.01 -0.01 17 6 -0.06 0.01 0.02 0.00 0.02 0.01 0.02 0.02 -0.01 18 1 0.41 0.27 -0.40 -0.37 -0.17 0.33 0.05 -0.01 0.01 19 8 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 20 8 0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 21 6 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.08 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 945.8641 957.8809 978.2617 Red. masses -- 1.4046 1.4636 2.1223 Frc consts -- 0.7404 0.7912 1.1967 IR Inten -- 0.1630 1.4332 45.9751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 2 1 0.41 -0.05 -0.32 0.26 -0.02 -0.14 -0.05 0.00 0.05 3 6 0.02 0.01 -0.06 0.10 -0.03 -0.07 0.01 0.00 -0.01 4 1 -0.25 0.01 0.16 -0.40 0.01 0.38 -0.03 0.02 0.04 5 6 0.02 -0.01 -0.06 -0.10 -0.03 0.07 -0.01 0.00 0.01 6 1 -0.25 -0.01 0.16 0.40 0.01 -0.38 0.03 0.02 -0.04 7 6 -0.06 -0.05 0.01 0.01 0.04 0.00 0.00 -0.01 0.00 8 1 0.41 0.05 -0.32 -0.26 -0.02 0.14 0.05 0.00 -0.05 9 6 0.03 -0.05 0.05 0.06 -0.01 -0.02 0.00 0.00 0.01 10 1 -0.01 0.08 0.08 -0.13 -0.03 -0.18 0.03 0.02 0.03 11 1 -0.02 -0.15 0.05 -0.03 -0.04 0.18 0.00 0.02 0.00 12 6 0.03 0.05 0.05 -0.06 -0.01 0.02 0.00 0.00 -0.01 13 1 -0.02 0.15 0.05 0.03 -0.04 -0.18 0.00 0.02 0.00 14 1 -0.01 -0.08 0.08 0.13 -0.03 0.18 -0.03 0.02 -0.03 15 6 -0.01 -0.01 0.02 0.00 0.01 0.01 -0.03 -0.01 -0.03 16 1 0.13 -0.18 -0.19 -0.02 0.03 0.03 -0.43 -0.29 -0.14 17 6 -0.01 0.01 0.02 0.00 0.01 -0.01 0.03 -0.01 0.03 18 1 0.13 0.18 -0.19 0.02 0.03 -0.03 0.43 -0.29 0.14 19 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.13 0.01 20 8 -0.01 0.01 -0.01 0.01 0.00 0.01 0.01 0.13 -0.01 21 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.23 0.00 22 1 0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.56 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 25 26 27 A A A Frequencies -- 986.9244 1001.0073 1008.2532 Red. masses -- 1.4889 2.3660 1.6368 Frc consts -- 0.8545 1.3968 0.9803 IR Inten -- 1.2121 10.6425 2.0315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.07 0.09 0.06 -0.07 -0.01 2 1 0.00 0.00 0.01 0.33 -0.11 0.25 -0.28 0.02 0.25 3 6 0.00 0.00 0.00 0.04 0.02 0.01 0.02 0.02 0.05 4 1 0.00 0.00 0.00 -0.01 0.13 0.14 0.15 0.20 0.07 5 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.02 0.02 -0.05 6 1 0.00 0.00 0.00 -0.01 -0.13 0.14 -0.15 0.20 -0.07 7 6 0.00 0.00 0.00 -0.02 0.07 0.09 -0.06 -0.07 0.01 8 1 0.00 0.00 0.01 0.33 0.11 0.25 0.28 0.02 -0.25 9 6 0.00 0.00 0.00 -0.03 0.16 -0.13 0.13 0.01 0.04 10 1 -0.01 0.01 -0.01 -0.04 0.24 -0.05 -0.15 0.12 -0.14 11 1 0.00 0.01 0.00 -0.03 0.13 -0.09 0.01 0.13 0.43 12 6 0.00 0.00 0.00 -0.03 -0.16 -0.13 -0.13 0.01 -0.04 13 1 0.00 -0.01 0.00 -0.03 -0.13 -0.09 -0.01 0.13 -0.43 14 1 -0.01 -0.01 -0.01 -0.04 -0.24 -0.05 0.15 0.12 0.14 15 6 -0.01 0.00 0.00 -0.01 -0.01 0.03 0.01 -0.01 0.00 16 1 0.01 0.01 0.00 0.09 -0.26 -0.24 0.01 0.02 0.02 17 6 -0.01 0.00 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.00 18 1 0.01 -0.01 0.00 0.09 0.26 -0.24 -0.01 0.02 -0.02 19 8 -0.03 0.00 0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 20 8 -0.03 0.00 0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 21 6 0.13 0.00 -0.14 0.03 0.00 0.03 0.00 0.01 0.00 22 1 0.32 0.00 0.62 0.02 0.00 0.00 0.00 0.01 0.00 23 1 -0.66 0.00 -0.18 0.06 0.00 0.03 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1029.7572 1045.1404 1052.9739 Red. masses -- 1.0699 1.8254 2.1232 Frc consts -- 0.6685 1.1748 1.3870 IR Inten -- 0.3699 41.2194 14.0663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.02 0.00 0.03 -0.08 -0.08 0.11 2 1 -0.01 0.01 -0.01 0.16 -0.03 -0.01 0.23 -0.12 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 4 1 0.00 -0.02 -0.01 -0.02 0.02 0.03 0.08 0.30 0.21 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 6 1 0.00 -0.02 0.01 -0.02 -0.02 0.03 -0.08 0.30 -0.21 7 6 0.00 0.01 0.01 -0.02 0.00 0.03 0.08 -0.08 -0.11 8 1 0.01 0.01 0.01 0.16 0.03 -0.01 -0.23 -0.12 0.05 9 6 0.00 0.00 -0.01 0.00 0.02 -0.02 -0.04 0.01 0.13 10 1 -0.01 0.00 -0.02 0.01 0.14 0.06 0.18 0.13 0.32 11 1 -0.01 -0.02 0.00 -0.02 -0.03 -0.03 0.08 0.26 0.04 12 6 0.00 0.00 0.01 0.00 -0.02 -0.02 0.04 0.01 -0.13 13 1 0.01 -0.02 0.00 -0.02 0.03 -0.03 -0.08 0.26 -0.04 14 1 0.01 0.00 0.02 0.01 -0.14 0.06 -0.18 0.13 -0.32 15 6 0.01 0.00 0.02 0.00 0.03 0.01 -0.05 0.01 -0.01 16 1 0.07 0.06 0.05 0.41 0.40 0.22 0.05 -0.01 -0.06 17 6 -0.01 0.00 -0.02 0.00 -0.03 0.01 0.05 0.02 0.01 18 1 -0.07 0.06 -0.05 0.41 -0.40 0.22 -0.05 -0.01 0.06 19 8 -0.02 -0.02 0.02 0.06 -0.05 0.04 0.02 -0.02 0.02 20 8 0.02 -0.02 -0.02 0.06 0.05 0.04 -0.02 -0.02 -0.02 21 6 0.00 0.03 0.00 -0.17 0.00 -0.14 0.00 0.04 0.00 22 1 0.00 -0.62 0.00 -0.14 0.00 -0.13 0.00 -0.09 0.00 23 1 0.00 0.77 0.00 -0.16 0.00 -0.11 0.00 0.05 0.00 31 32 33 A A A Frequencies -- 1068.6762 1086.3580 1108.8402 Red. masses -- 4.2546 3.3644 1.4944 Frc consts -- 2.8629 2.3394 1.0826 IR Inten -- 1.8243 30.9618 2.3778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 0.00 -0.03 -0.03 0.01 -0.07 0.02 2 1 0.04 -0.04 -0.04 -0.16 0.00 -0.02 -0.22 -0.05 -0.27 3 6 0.00 0.01 0.00 0.01 0.01 0.01 0.06 -0.06 0.04 4 1 0.03 0.08 0.03 0.01 -0.01 0.00 0.04 -0.01 0.09 5 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.06 0.06 0.04 6 1 -0.03 0.08 -0.03 0.01 0.01 0.00 0.04 0.01 0.09 7 6 0.02 -0.03 -0.02 0.00 0.03 -0.03 0.01 0.07 0.02 8 1 -0.04 -0.04 0.04 -0.16 0.00 -0.02 -0.22 0.05 -0.27 9 6 -0.02 0.00 0.03 0.01 -0.01 0.01 -0.05 -0.05 -0.04 10 1 0.04 0.03 0.08 -0.02 -0.31 -0.18 0.03 0.28 0.19 11 1 0.02 0.06 -0.01 0.04 0.16 0.11 -0.07 -0.35 -0.31 12 6 0.02 0.00 -0.03 0.01 0.01 0.01 -0.05 0.05 -0.04 13 1 -0.02 0.06 0.01 0.04 -0.16 0.11 -0.07 0.35 -0.31 14 1 -0.04 0.03 -0.08 -0.02 0.31 -0.18 0.03 -0.28 0.19 15 6 0.16 0.03 0.21 0.15 -0.04 0.15 0.03 0.00 0.01 16 1 0.48 -0.09 -0.10 -0.02 -0.38 -0.12 -0.06 -0.04 0.01 17 6 -0.16 0.03 -0.21 0.15 0.04 0.15 0.03 0.00 0.01 18 1 -0.48 -0.09 0.10 -0.02 0.38 -0.12 -0.06 0.04 0.01 19 8 -0.14 0.05 -0.12 -0.07 -0.17 -0.04 -0.02 -0.02 -0.01 20 8 0.14 0.05 0.12 -0.07 0.17 -0.04 -0.02 0.02 -0.01 21 6 0.00 -0.22 0.00 -0.12 0.00 -0.11 0.00 0.00 0.00 22 1 0.00 0.36 0.00 -0.12 0.00 -0.16 -0.01 0.00 -0.02 23 1 0.00 0.22 0.00 -0.21 0.00 -0.10 -0.03 0.00 -0.01 34 35 36 A A A Frequencies -- 1142.5816 1143.5610 1168.6210 Red. masses -- 1.1135 1.4774 2.0571 Frc consts -- 0.8564 1.1384 1.6552 IR Inten -- 1.0338 15.3128 118.5498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.05 0.06 -0.06 0.01 0.01 0.02 2 1 0.05 0.00 0.09 0.13 0.07 0.36 -0.03 0.02 -0.02 3 6 0.00 0.00 0.00 -0.05 0.04 -0.02 -0.02 0.01 -0.01 4 1 -0.01 -0.02 -0.01 -0.06 -0.11 -0.12 0.13 0.30 0.08 5 6 0.00 0.00 0.00 -0.05 -0.04 -0.02 -0.02 -0.01 -0.01 6 1 0.01 -0.02 0.01 -0.06 0.11 -0.12 0.13 -0.30 0.08 7 6 0.01 0.00 -0.02 0.05 -0.06 -0.06 0.01 -0.01 0.02 8 1 -0.05 0.00 -0.09 0.13 -0.07 0.36 -0.03 -0.02 -0.02 9 6 0.07 0.00 -0.01 -0.01 0.04 0.05 -0.01 -0.03 -0.01 10 1 0.01 0.50 0.19 0.11 0.33 0.29 0.01 0.04 0.03 11 1 -0.07 -0.41 -0.13 -0.05 -0.22 -0.13 0.01 0.02 0.02 12 6 -0.06 0.00 0.01 -0.01 -0.04 0.05 -0.01 0.03 -0.01 13 1 0.07 -0.41 0.13 -0.05 0.22 -0.13 0.01 -0.02 0.02 14 1 -0.01 0.51 -0.20 0.11 -0.33 0.29 0.01 -0.04 0.03 15 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 16 1 0.00 -0.02 -0.02 -0.16 -0.06 0.02 -0.44 -0.33 -0.20 17 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 18 1 0.00 -0.02 0.02 -0.16 0.06 0.02 -0.44 0.33 -0.20 19 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.11 -0.04 0.09 20 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.11 0.04 0.09 21 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.11 0.00 -0.09 22 1 0.00 0.01 0.00 -0.01 0.00 -0.03 -0.03 0.00 0.05 23 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 -0.03 37 38 39 A A A Frequencies -- 1173.5812 1189.6949 1192.1886 Red. masses -- 1.3216 1.0305 1.3217 Frc consts -- 1.0724 0.8593 1.1068 IR Inten -- 55.0589 0.2394 0.7285 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.02 0.01 0.01 0.00 0.00 0.00 2 1 0.00 0.04 0.04 0.30 0.01 0.49 0.01 0.00 0.02 3 6 -0.04 0.04 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 4 1 0.25 0.60 0.17 -0.13 -0.31 -0.11 0.00 0.00 0.00 5 6 -0.04 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.25 -0.60 0.17 0.13 -0.31 0.11 0.00 0.00 0.00 7 6 0.02 -0.03 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 8 1 0.00 -0.04 0.03 -0.30 0.01 -0.49 -0.01 0.00 -0.02 9 6 -0.01 -0.05 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 10 1 0.03 0.06 0.07 0.00 0.05 0.03 0.02 0.01 0.01 11 1 0.00 0.01 0.02 0.04 0.18 0.06 -0.01 -0.01 0.00 12 6 -0.01 0.05 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 13 1 0.00 -0.01 0.02 -0.04 0.18 -0.06 0.01 -0.01 0.00 14 1 0.03 -0.06 0.07 0.00 0.05 -0.03 -0.02 0.01 -0.01 15 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.05 -0.06 -0.04 16 1 0.10 0.10 0.08 0.01 -0.01 -0.01 0.38 0.39 0.22 17 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.05 -0.06 0.04 18 1 0.10 -0.10 0.08 -0.01 -0.01 0.01 -0.38 0.39 -0.22 19 8 -0.04 0.01 -0.03 0.00 0.00 0.00 -0.03 0.05 -0.03 20 8 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.03 0.05 0.03 21 6 0.03 0.00 0.03 0.00 0.00 0.00 0.00 -0.03 0.00 22 1 0.01 0.00 -0.03 0.00 0.01 0.00 0.00 -0.38 0.00 23 1 -0.02 0.00 0.01 0.00 0.02 0.00 0.00 -0.38 0.00 40 41 42 A A A Frequencies -- 1201.3584 1271.8333 1282.0718 Red. masses -- 1.0819 1.1163 1.3955 Frc consts -- 0.9200 1.0639 1.3514 IR Inten -- 8.0421 15.4830 2.9306 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.02 2 1 -0.14 0.00 -0.28 0.02 0.00 0.04 -0.08 0.01 -0.20 3 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 4 1 -0.02 -0.05 -0.03 0.00 0.00 0.00 0.06 0.11 0.04 5 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 6 1 -0.02 0.05 -0.03 0.00 0.00 0.00 0.06 -0.11 0.04 7 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 8 1 -0.14 0.00 -0.28 -0.02 0.00 -0.04 -0.08 -0.01 -0.20 9 6 0.00 0.04 -0.01 -0.02 0.03 -0.06 0.00 0.12 0.01 10 1 0.11 0.32 0.23 0.38 -0.18 0.23 0.23 -0.24 0.08 11 1 0.04 0.37 0.29 -0.24 -0.19 0.41 -0.19 -0.29 0.17 12 6 0.00 -0.04 -0.01 0.02 0.03 0.06 0.00 -0.12 0.01 13 1 0.04 -0.37 0.29 0.24 -0.19 -0.41 -0.19 0.29 0.17 14 1 0.11 -0.32 0.23 -0.38 -0.18 -0.23 0.23 0.24 0.08 15 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 16 1 -0.06 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 18 1 -0.06 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 22 1 0.00 0.00 0.01 0.00 0.06 0.00 -0.10 0.00 -0.38 23 1 0.01 0.00 0.00 0.00 0.06 0.00 -0.39 0.00 -0.03 43 44 45 A A A Frequencies -- 1284.7773 1287.6886 1301.6450 Red. masses -- 1.5390 1.1842 1.5576 Frc consts -- 1.4967 1.1569 1.5548 IR Inten -- 5.0865 36.5412 5.4378 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 0.00 0.02 -0.02 0.01 -0.01 0.02 2 1 0.11 -0.02 0.23 -0.05 0.01 -0.12 -0.05 -0.01 -0.09 3 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 4 1 -0.07 -0.14 -0.05 0.03 0.06 0.02 -0.06 -0.13 -0.05 5 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 6 1 -0.07 0.14 -0.05 0.03 -0.06 0.02 0.06 -0.13 0.05 7 6 0.01 0.03 0.04 0.00 -0.02 -0.02 -0.01 -0.01 -0.02 8 1 0.11 0.02 0.23 -0.05 -0.01 -0.12 0.05 -0.01 0.09 9 6 -0.01 -0.12 -0.06 0.02 0.04 0.07 0.00 -0.01 0.00 10 1 0.07 0.03 0.08 -0.30 0.18 -0.18 0.05 0.02 0.05 11 1 0.00 0.09 0.16 0.19 0.18 -0.34 -0.02 0.02 0.09 12 6 -0.01 0.12 -0.06 0.02 -0.04 0.07 0.00 -0.01 0.00 13 1 0.00 -0.09 0.16 0.19 -0.18 -0.34 0.02 0.02 -0.09 14 1 0.07 -0.03 0.08 -0.30 -0.18 -0.18 -0.05 0.02 -0.05 15 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.06 0.05 0.05 16 1 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 -0.11 -0.15 -0.09 17 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.06 0.05 -0.05 18 1 -0.03 0.01 -0.02 -0.02 0.01 -0.01 0.11 -0.15 0.09 19 8 0.01 -0.01 0.01 0.01 0.00 0.01 -0.05 -0.04 -0.03 20 8 0.01 0.01 0.01 0.01 0.00 0.01 0.05 -0.04 0.03 21 6 0.06 0.00 0.05 0.03 0.00 0.03 0.00 0.14 0.00 22 1 -0.15 0.00 -0.56 -0.10 0.00 -0.35 0.00 -0.64 0.00 23 1 -0.58 0.00 -0.04 -0.36 0.00 -0.02 0.00 -0.61 0.00 46 47 48 A A A Frequencies -- 1305.0277 1346.7341 1384.8114 Red. masses -- 1.3364 1.8656 4.6634 Frc consts -- 1.3410 1.9936 5.2690 IR Inten -- 0.2868 20.1919 28.2665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.07 0.03 -0.05 0.07 0.01 0.08 0.15 2 1 0.21 0.01 0.33 -0.02 -0.03 0.01 0.19 0.02 -0.08 3 6 -0.03 -0.06 -0.02 0.01 0.03 0.00 -0.07 -0.16 -0.06 4 1 0.20 0.41 0.15 -0.10 -0.20 -0.07 0.02 -0.06 -0.07 5 6 0.03 -0.06 0.02 -0.01 0.03 0.00 -0.07 0.16 -0.06 6 1 -0.20 0.41 -0.15 0.10 -0.20 0.07 0.02 0.06 -0.07 7 6 0.04 0.02 0.07 -0.03 -0.05 -0.07 0.01 -0.08 0.15 8 1 -0.21 0.01 -0.33 0.02 -0.03 -0.01 0.19 -0.02 -0.08 9 6 -0.01 0.04 0.00 0.04 0.11 0.13 0.01 0.03 -0.03 10 1 -0.03 -0.16 -0.10 -0.01 -0.39 -0.19 -0.09 -0.22 -0.21 11 1 -0.03 -0.16 -0.13 -0.09 -0.42 -0.17 -0.01 -0.13 -0.12 12 6 0.01 0.04 0.00 -0.04 0.11 -0.13 0.01 -0.03 -0.03 13 1 0.03 -0.16 0.13 0.09 -0.42 0.17 -0.01 0.13 -0.12 14 1 0.03 -0.16 0.10 0.01 -0.39 0.19 -0.09 0.22 -0.21 15 6 0.02 0.01 0.01 0.00 0.00 0.00 0.10 0.30 -0.02 16 1 -0.04 -0.04 -0.02 0.01 0.00 -0.01 -0.38 0.11 -0.02 17 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.10 -0.30 -0.02 18 1 0.04 -0.04 0.02 -0.01 0.00 0.01 -0.38 -0.11 -0.02 19 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 20 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 21 6 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.02 22 1 0.00 -0.16 0.00 0.00 0.01 0.00 0.03 0.00 0.03 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.03 0.00 0.02 49 50 51 A A A Frequencies -- 1443.8103 1549.3980 1598.3303 Red. masses -- 3.5456 8.6808 7.9383 Frc consts -- 4.3548 12.2783 11.9485 IR Inten -- 2.2773 20.7888 6.8996 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 0.18 -0.12 -0.13 -0.16 0.24 0.15 0.28 2 1 -0.27 0.06 -0.35 -0.07 -0.09 -0.09 -0.03 0.15 -0.10 3 6 -0.07 0.23 -0.07 0.14 0.35 0.11 -0.26 -0.19 -0.23 4 1 -0.23 -0.19 -0.20 -0.02 0.04 0.06 0.06 0.32 0.00 5 6 -0.07 -0.23 -0.07 0.14 -0.35 0.11 0.26 -0.19 0.23 6 1 -0.23 0.19 -0.20 -0.02 -0.04 0.06 -0.06 0.32 0.00 7 6 0.14 -0.01 0.18 -0.12 0.13 -0.16 -0.24 0.15 -0.28 8 1 -0.27 -0.06 -0.35 -0.07 0.09 -0.09 0.03 0.15 0.10 9 6 -0.02 0.01 -0.04 0.00 -0.02 0.02 0.02 -0.01 0.05 10 1 -0.03 -0.08 -0.07 0.04 0.10 0.09 0.04 0.05 0.05 11 1 -0.01 -0.13 -0.15 -0.01 0.10 0.11 -0.02 0.10 0.16 12 6 -0.02 -0.01 -0.04 0.00 0.02 0.02 -0.02 -0.01 -0.05 13 1 -0.01 0.13 -0.15 -0.01 -0.10 0.11 0.02 0.10 -0.16 14 1 -0.03 0.08 -0.07 0.04 -0.10 0.09 -0.04 0.05 -0.05 15 6 0.00 -0.03 0.00 -0.01 0.37 0.02 0.01 -0.01 -0.01 16 1 0.04 0.00 0.01 -0.16 0.09 -0.22 0.00 0.01 0.02 17 6 0.00 0.03 0.00 -0.01 -0.37 0.02 -0.01 -0.01 0.01 18 1 0.04 0.00 0.01 -0.16 -0.09 -0.22 0.00 0.01 -0.02 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 52 53 54 A A A Frequencies -- 2651.0561 2657.0503 2673.2189 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1837 25.9090 76.3096 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 -0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 0.31 0.17 -0.36 -0.01 0.00 0.01 0.30 0.18 -0.36 11 1 0.43 -0.18 0.16 -0.02 0.01 -0.01 0.43 -0.18 0.16 12 6 0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 0.02 13 1 -0.43 -0.18 -0.16 -0.02 -0.01 -0.01 0.43 0.18 0.16 14 1 -0.31 0.18 0.36 -0.01 0.00 0.01 0.30 -0.18 -0.36 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.64 0.00 -0.17 0.05 0.00 -0.01 23 1 0.00 0.00 0.00 0.05 0.00 -0.74 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1563 2732.6467 2733.9068 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6334 4.6051 IR Inten -- 30.3620 9.0470 43.2522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 2 1 0.00 0.00 0.00 0.02 0.13 -0.01 -0.02 -0.12 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 7 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 8 1 0.00 0.00 0.00 -0.02 0.13 0.01 -0.02 0.12 0.01 9 6 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.01 0.02 -0.03 10 1 -0.02 -0.01 0.02 -0.32 -0.16 0.33 -0.32 -0.15 0.33 11 1 -0.01 0.00 0.00 0.45 -0.17 0.13 0.45 -0.17 0.13 12 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.01 -0.02 -0.03 13 1 -0.01 0.00 0.00 -0.45 -0.17 -0.13 0.45 0.17 0.13 14 1 -0.02 0.01 0.02 0.32 -0.16 -0.33 -0.32 0.15 0.33 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 -0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 -0.02 58 59 60 A A A Frequencies -- 2737.3207 2741.4469 2747.5067 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7245 4.7445 4.7794 IR Inten -- 32.1647 38.6779 176.3821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 2 1 0.10 0.62 -0.05 0.10 0.65 -0.06 -0.04 -0.23 0.02 3 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 4 1 0.08 -0.07 0.09 0.07 -0.07 0.08 -0.04 0.03 -0.04 5 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.08 -0.07 -0.09 0.07 0.06 0.08 0.04 0.03 0.04 7 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.02 0.00 8 1 -0.10 0.62 0.05 0.10 -0.65 -0.06 0.04 -0.23 -0.02 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.06 0.03 -0.06 -0.05 -0.02 0.05 -0.01 0.00 0.01 11 1 -0.09 0.03 -0.03 0.09 -0.03 0.03 0.02 -0.01 0.01 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.09 0.03 0.03 0.09 0.03 0.03 -0.02 -0.01 -0.01 14 1 -0.06 0.03 0.06 -0.05 0.02 0.05 0.01 0.00 -0.01 15 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.04 -0.03 16 1 0.06 -0.16 0.17 0.05 -0.12 0.13 0.17 -0.44 0.46 17 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.04 0.03 18 1 -0.06 -0.16 -0.17 0.05 0.12 0.13 -0.17 -0.44 -0.46 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6142 2759.1060 2770.1322 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5664 75.1598 144.5025 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 0.01 0.00 2 1 -0.02 -0.15 0.01 -0.03 -0.15 0.01 -0.03 -0.16 0.01 3 6 0.01 0.00 0.01 -0.03 0.03 -0.03 -0.03 0.02 -0.04 4 1 -0.10 0.09 -0.12 0.38 -0.34 0.46 0.37 -0.34 0.44 5 6 0.01 0.00 0.01 0.03 0.03 0.03 -0.03 -0.02 -0.04 6 1 -0.10 -0.09 -0.12 -0.38 -0.34 -0.46 0.37 0.34 0.44 7 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.02 0.15 0.01 0.03 -0.15 -0.01 -0.03 0.16 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 11 1 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.03 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.01 -0.01 14 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 15 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 0.17 -0.44 0.47 0.00 -0.01 0.01 0.04 -0.09 0.10 17 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 18 1 0.17 0.44 0.47 0.00 -0.01 -0.01 0.04 0.09 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.836991643.927401763.82658 X 0.99984 0.00000 0.01798 Y 0.00000 1.00000 0.00003 Z -0.01798 -0.00003 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90005 1.09782 1.02320 1 imaginary frequencies ignored. Zero-point vibrational energy 469171.8 (Joules/Mol) 112.13474 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.56 160.87 239.48 299.07 308.67 (Kelvin) 326.33 371.83 514.83 651.09 745.08 803.09 822.74 1001.86 1108.62 1110.82 1140.16 1193.40 1235.79 1238.28 1342.81 1360.89 1378.18 1407.50 1419.96 1440.22 1450.65 1481.59 1503.72 1514.99 1537.58 1563.02 1595.37 1643.92 1645.33 1681.38 1688.52 1711.70 1715.29 1728.48 1829.88 1844.61 1848.51 1852.69 1872.77 1877.64 1937.65 1992.43 2077.32 2229.24 2299.64 3814.27 3822.90 3846.16 3880.60 3931.66 3933.48 3938.39 3944.33 3953.04 3960.39 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189080 Thermal correction to Gibbs Free Energy= 0.144337 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183647 Sum of electronic and thermal Free Energies= 0.138904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.057 37.563 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.801 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407176D-66 -66.390218 -152.869126 Total V=0 0.638297D+16 15.805023 36.392409 Vib (Bot) 0.929742D-80 -80.031637 -184.279655 Vib (Bot) 1 0.226544D+01 0.355153 0.817769 Vib (Bot) 2 0.183105D+01 0.262699 0.604887 Vib (Bot) 3 0.121215D+01 0.083555 0.192393 Vib (Bot) 4 0.956308D+00 -0.019402 -0.044675 Vib (Bot) 5 0.924106D+00 -0.034278 -0.078929 Vib (Bot) 6 0.869581D+00 -0.060690 -0.139744 Vib (Bot) 7 0.752138D+00 -0.123703 -0.284836 Vib (Bot) 8 0.512975D+00 -0.289904 -0.667529 Vib (Bot) 9 0.378170D+00 -0.422313 -0.972412 Vib (Bot) 10 0.312306D+00 -0.505420 -1.163773 Vib (Bot) 11 0.278941D+00 -0.554487 -1.276754 Vib (Bot) 12 0.268654D+00 -0.570807 -1.314332 Vib (V=0) 0.145748D+03 2.163603 4.981880 Vib (V=0) 1 0.281996D+01 0.450243 1.036723 Vib (V=0) 2 0.239809D+01 0.379865 0.874671 Vib (V=0) 3 0.181122D+01 0.257971 0.594001 Vib (V=0) 4 0.157913D+01 0.198418 0.456875 Vib (V=0) 5 0.155070D+01 0.190528 0.438707 Vib (V=0) 6 0.150308D+01 0.176982 0.407517 Vib (V=0) 7 0.140317D+01 0.147109 0.338732 Vib (V=0) 8 0.121634D+01 0.085055 0.195846 Vib (V=0) 9 0.112691D+01 0.051888 0.119477 Vib (V=0) 10 0.108952D+01 0.037236 0.085738 Vib (V=0) 11 0.107255D+01 0.030416 0.070035 Vib (V=0) 12 0.106760D+01 0.028410 0.065417 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594074D+06 5.773840 13.294758 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005666 0.000001150 0.000001082 2 1 -0.000001176 0.000000659 -0.000001461 3 6 0.000000965 0.000005228 0.000004610 4 1 -0.000002084 0.000000509 -0.000001311 5 6 0.000001078 -0.000006630 0.000004872 6 1 -0.000002200 -0.000000530 -0.000001465 7 6 0.000006686 -0.000000717 0.000001115 8 1 -0.000000348 -0.000000332 -0.000001572 9 6 -0.000002402 0.000001537 0.000000156 10 1 0.000000481 -0.000000627 -0.000000767 11 1 0.000001136 0.000001145 0.000000402 12 6 -0.000002234 -0.000001523 -0.000000712 13 1 0.000001802 -0.000001573 0.000001566 14 1 0.000001673 0.000001103 -0.000001687 15 6 -0.000002184 -0.000016797 -0.000002864 16 1 0.000001326 0.000001082 0.000001820 17 6 -0.000003508 0.000017197 -0.000002501 18 1 0.000000916 -0.000000718 0.000001700 19 8 0.000002681 -0.000011832 -0.000005779 20 8 0.000001814 0.000011597 -0.000005661 21 6 -0.000008264 0.000000102 0.000006243 22 1 -0.000001813 0.000000006 0.000001688 23 1 -0.000000011 -0.000000037 0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017197 RMS 0.000004405 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015832 RMS 0.000002337 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10268 0.00111 0.00314 0.00405 0.00433 Eigenvalues --- 0.01076 0.01200 0.01350 0.01697 0.01960 Eigenvalues --- 0.02263 0.02326 0.02532 0.02978 0.03053 Eigenvalues --- 0.03087 0.03188 0.03375 0.03748 0.04121 Eigenvalues --- 0.04634 0.04652 0.05649 0.05776 0.06105 Eigenvalues --- 0.06637 0.06664 0.07052 0.07122 0.07698 Eigenvalues --- 0.08436 0.08553 0.08920 0.09480 0.10337 Eigenvalues --- 0.10372 0.10505 0.11632 0.14424 0.20569 Eigenvalues --- 0.23707 0.24238 0.24518 0.25061 0.25145 Eigenvalues --- 0.25168 0.26334 0.26395 0.26709 0.26794 Eigenvalues --- 0.26946 0.27615 0.28480 0.31289 0.32234 Eigenvalues --- 0.32740 0.34504 0.34935 0.37306 0.42364 Eigenvalues --- 0.48550 0.51016 0.58431 Eigenvectors required to have negative eigenvalues: R11 R4 R18 R6 R8 1 0.59042 0.59032 -0.16529 0.16216 -0.14698 R2 D69 D67 D76 D72 1 -0.14695 -0.13420 0.13419 0.10743 -0.10741 Angle between quadratic step and forces= 78.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008161 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R2 2.62796 0.00000 0.00000 0.00001 0.00001 2.62797 R3 2.84863 0.00000 0.00000 0.00001 0.00001 2.84863 R4 4.05272 0.00000 0.00000 -0.00023 -0.00023 4.05249 R5 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R6 2.65760 -0.00001 0.00000 -0.00002 -0.00002 2.65757 R7 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R8 2.62798 0.00000 0.00000 -0.00001 -0.00001 2.62797 R9 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R10 2.84865 0.00000 0.00000 -0.00001 -0.00001 2.84863 R11 4.05227 0.00000 0.00000 0.00022 0.00022 4.05249 R12 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R13 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R14 2.91199 0.00000 0.00000 0.00001 0.00001 2.91200 R15 2.09495 0.00000 0.00000 -0.00001 -0.00001 2.09494 R16 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 R17 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R18 2.64720 0.00002 0.00000 0.00004 0.00004 2.64724 R19 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R20 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02848 R21 2.66904 0.00000 0.00000 -0.00003 -0.00003 2.66901 R22 2.74456 0.00001 0.00000 0.00003 0.00003 2.74458 R23 2.74454 0.00001 0.00000 0.00004 0.00004 2.74458 R24 2.07528 0.00000 0.00000 -0.00001 -0.00001 2.07528 R25 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A2 2.00367 0.00000 0.00000 0.00001 0.00001 2.00368 A3 1.71096 0.00000 0.00000 -0.00006 -0.00006 1.71090 A4 2.09769 0.00000 0.00000 -0.00004 -0.00004 2.09765 A5 1.66899 0.00000 0.00000 0.00003 0.00003 1.66902 A6 1.69699 0.00000 0.00000 0.00012 0.00012 1.69711 A7 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A8 2.05851 0.00000 0.00000 -0.00001 -0.00001 2.05849 A9 2.09698 0.00000 0.00000 0.00001 0.00001 2.09698 A10 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 A11 2.05848 0.00000 0.00000 0.00001 0.00001 2.05849 A12 2.11456 0.00000 0.00000 -0.00001 -0.00001 2.11454 A13 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A14 2.09763 0.00000 0.00000 0.00002 0.00002 2.09765 A15 1.66904 0.00000 0.00000 -0.00002 -0.00002 1.66902 A16 2.00366 0.00000 0.00000 0.00002 0.00002 2.00368 A17 1.71092 0.00000 0.00000 -0.00002 -0.00002 1.71090 A18 1.69716 0.00000 0.00000 -0.00005 -0.00005 1.69711 A19 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A20 1.91819 0.00000 0.00000 0.00001 0.00001 1.91820 A21 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A22 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A23 1.91230 0.00000 0.00000 -0.00002 -0.00002 1.91228 A24 1.93013 0.00000 0.00000 0.00003 0.00003 1.93016 A25 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A26 1.91817 0.00000 0.00000 0.00003 0.00003 1.91820 A27 1.88379 0.00000 0.00000 -0.00004 -0.00004 1.88375 A28 1.93013 0.00000 0.00000 0.00003 0.00003 1.93016 A29 1.91231 0.00000 0.00000 -0.00003 -0.00003 1.91228 A30 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 A31 1.53283 0.00000 0.00000 0.00006 0.00006 1.53290 A32 1.88086 0.00000 0.00000 0.00003 0.00003 1.88089 A33 1.79122 0.00000 0.00000 0.00004 0.00004 1.79125 A34 2.30123 0.00000 0.00000 -0.00006 -0.00006 2.30118 A35 1.94097 0.00000 0.00000 -0.00001 -0.00001 1.94096 A36 1.90599 0.00000 0.00000 -0.00001 -0.00001 1.90598 A37 1.88094 0.00000 0.00000 -0.00005 -0.00005 1.88089 A38 1.53299 0.00000 0.00000 -0.00009 -0.00009 1.53290 A39 1.79118 0.00000 0.00000 0.00007 0.00007 1.79125 A40 2.30116 0.00000 0.00000 0.00002 0.00002 2.30118 A41 1.90597 0.00000 0.00000 0.00001 0.00001 1.90598 A42 1.94094 0.00000 0.00000 0.00002 0.00002 1.94096 A43 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A44 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A45 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A46 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A47 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A48 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A49 1.89788 0.00000 0.00000 -0.00001 -0.00001 1.89787 A50 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 D1 -0.01396 0.00000 0.00000 0.00008 0.00008 -0.01389 D2 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 D3 2.69902 0.00000 0.00000 -0.00002 -0.00002 2.69900 D4 -0.61593 0.00000 0.00000 -0.00009 -0.00009 -0.61602 D5 -1.80831 0.00000 0.00000 0.00013 0.00013 -1.80818 D6 1.15992 0.00000 0.00000 0.00005 0.00005 1.15998 D7 -2.95963 0.00000 0.00000 0.00009 0.00009 -2.95954 D8 -0.79691 0.00000 0.00000 0.00015 0.00015 -0.79676 D9 1.20828 0.00000 0.00000 0.00016 0.00016 1.20844 D10 0.58665 0.00000 0.00000 0.00018 0.00018 0.58683 D11 2.74937 0.00000 0.00000 0.00024 0.00024 2.74961 D12 -1.52862 0.00000 0.00000 0.00025 0.00025 -1.52837 D13 -1.17341 0.00000 0.00000 0.00008 0.00008 -1.17332 D14 0.98931 0.00000 0.00000 0.00014 0.00014 0.98945 D15 2.99451 0.00000 0.00000 0.00015 0.00015 2.99466 D16 -0.81750 0.00000 0.00000 -0.00008 -0.00008 -0.81757 D17 3.13486 0.00000 0.00000 -0.00005 -0.00005 3.13482 D18 1.12425 0.00000 0.00000 -0.00007 -0.00007 1.12418 D19 1.31399 0.00000 0.00000 -0.00008 -0.00008 1.31391 D20 -1.01683 0.00000 0.00000 -0.00005 -0.00005 -1.01688 D21 -3.02745 0.00000 0.00000 -0.00007 -0.00007 -3.02752 D22 -2.84940 0.00000 0.00000 -0.00010 -0.00010 -2.84949 D23 1.10297 0.00000 0.00000 -0.00007 -0.00007 1.10290 D24 -0.90765 0.00000 0.00000 -0.00009 -0.00009 -0.90774 D25 -2.97005 0.00000 0.00000 0.00008 0.00008 -2.96997 D26 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 2.97003 0.00000 0.00000 -0.00006 -0.00006 2.96997 D29 -2.95435 0.00000 0.00000 0.00008 0.00008 -2.95427 D30 0.61605 0.00000 0.00000 -0.00003 -0.00003 0.61602 D31 -1.16002 0.00000 0.00000 0.00004 0.00004 -1.15998 D32 0.01387 0.00000 0.00000 0.00001 0.00001 0.01389 D33 -2.69891 0.00000 0.00000 -0.00009 -0.00009 -2.69900 D34 1.80820 0.00000 0.00000 -0.00002 -0.00002 1.80818 D35 1.52828 0.00000 0.00000 0.00010 0.00010 1.52837 D36 -2.74970 0.00000 0.00000 0.00009 0.00009 -2.74961 D37 -0.58696 0.00000 0.00000 0.00013 0.00013 -0.58683 D38 -1.20844 0.00000 0.00000 0.00000 0.00000 -1.20844 D39 0.79676 0.00000 0.00000 0.00000 0.00000 0.79676 D40 2.95950 0.00000 0.00000 0.00003 0.00003 2.95954 D41 -2.99470 0.00000 0.00000 0.00004 0.00004 -2.99466 D42 -0.98949 0.00000 0.00000 0.00004 0.00004 -0.98945 D43 1.17325 0.00000 0.00000 0.00007 0.00007 1.17332 D44 1.01693 0.00000 0.00000 -0.00005 -0.00005 1.01688 D45 -1.31389 0.00000 0.00000 -0.00002 -0.00002 -1.31391 D46 3.02755 0.00000 0.00000 -0.00002 -0.00002 3.02752 D47 -3.13476 0.00000 0.00000 -0.00006 -0.00006 -3.13482 D48 0.81761 0.00000 0.00000 -0.00003 -0.00003 0.81757 D49 -1.12414 0.00000 0.00000 -0.00004 -0.00004 -1.12418 D50 -1.10284 0.00000 0.00000 -0.00005 -0.00005 -1.10290 D51 2.84952 0.00000 0.00000 -0.00002 -0.00002 2.84949 D52 0.90777 0.00000 0.00000 -0.00003 -0.00003 0.90774 D53 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D54 -2.15592 0.00000 0.00000 -0.00024 -0.00024 -2.15617 D55 2.09917 0.00000 0.00000 -0.00026 -0.00026 2.09891 D56 -2.09875 0.00000 0.00000 -0.00017 -0.00017 -2.09891 D57 2.02833 0.00000 0.00000 -0.00022 -0.00022 2.02810 D58 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D59 2.15634 0.00000 0.00000 -0.00017 -0.00017 2.15617 D60 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D61 -2.02787 0.00000 0.00000 -0.00023 -0.00023 -2.02810 D62 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D63 1.80666 0.00000 0.00000 -0.00012 -0.00012 1.80654 D64 -1.93346 0.00000 0.00000 -0.00001 -0.00001 -1.93347 D65 -1.80650 0.00000 0.00000 -0.00004 -0.00004 -1.80654 D66 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D67 2.54328 0.00000 0.00000 -0.00010 -0.00010 2.54318 D68 1.93337 0.00000 0.00000 0.00011 0.00011 1.93347 D69 -2.54311 0.00000 0.00000 -0.00006 -0.00006 -2.54318 D70 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D71 1.95632 0.00000 0.00000 -0.00011 -0.00011 1.95621 D72 -2.71082 0.00000 0.00000 -0.00003 -0.00003 -2.71085 D73 -0.03601 0.00000 0.00000 -0.00016 -0.00016 -0.03617 D74 -1.95632 0.00000 0.00000 0.00011 0.00011 -1.95621 D75 0.03608 0.00000 0.00000 0.00009 0.00009 0.03617 D76 2.71068 0.00000 0.00000 0.00018 0.00018 2.71085 D77 0.05701 0.00000 0.00000 0.00022 0.00022 0.05722 D78 2.08544 0.00000 0.00000 0.00022 0.00022 2.08566 D79 -1.98703 0.00000 0.00000 0.00023 0.00023 -1.98680 D80 -0.05703 0.00000 0.00000 -0.00019 -0.00019 -0.05722 D81 -2.08546 0.00000 0.00000 -0.00020 -0.00020 -2.08566 D82 1.98700 0.00000 0.00000 -0.00020 -0.00020 1.98680 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000347 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-3.400527D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3907 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5074 -DE/DX = 0.0 ! ! R4 R(1,15) 2.1446 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0853 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4063 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0853 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3907 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0896 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5074 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1444 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1101 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1086 -DE/DX = 0.0 ! ! R14 R(9,12) 1.541 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1086 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1101 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0734 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4008 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4124 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0734 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4124 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.6855 -DE/DX = 0.0 ! ! A2 A(2,1,12) 114.802 -DE/DX = 0.0 ! ! A3 A(2,1,15) 98.031 -DE/DX = 0.0 ! ! A4 A(3,1,12) 120.189 -DE/DX = 0.0 ! ! A5 A(3,1,15) 95.6258 -DE/DX = 0.0 ! ! A6 A(12,1,15) 97.2305 -DE/DX = 0.0 ! ! A7 A(1,3,4) 121.1545 -DE/DX = 0.0 ! ! A8 A(1,3,5) 117.9438 -DE/DX = 0.0 ! ! A9 A(4,3,5) 120.1481 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.1489 -DE/DX = 0.0 ! ! A11 A(3,5,7) 117.9422 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.1552 -DE/DX = 0.0 ! ! A13 A(5,7,8) 120.6857 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.1854 -DE/DX = 0.0 ! ! A15 A(5,7,17) 95.6291 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.8013 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.0284 -DE/DX = 0.0 ! ! A18 A(9,7,17) 97.24 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.9312 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.9042 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.808 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.7652 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5667 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5883 -DE/DX = 0.0 ! ! A25 A(1,12,9) 112.8075 -DE/DX = 0.0 ! ! A26 A(1,12,13) 109.9031 -DE/DX = 0.0 ! ! A27 A(1,12,14) 107.9332 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.5882 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.5674 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.7643 -DE/DX = 0.0 ! ! A31 A(1,15,16) 87.825 -DE/DX = 0.0 ! ! A32 A(1,15,17) 107.7653 -DE/DX = 0.0 ! ! A33 A(1,15,19) 102.6291 -DE/DX = 0.0 ! ! A34 A(16,15,17) 131.8509 -DE/DX = 0.0 ! ! A35 A(16,15,19) 111.2092 -DE/DX = 0.0 ! ! A36 A(17,15,19) 109.2052 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.7698 -DE/DX = 0.0 ! ! A38 A(7,17,18) 87.8337 -DE/DX = 0.0 ! ! A39 A(7,17,20) 102.6273 -DE/DX = 0.0 ! ! A40 A(15,17,18) 131.8466 -DE/DX = 0.0 ! ! A41 A(15,17,20) 109.2042 -DE/DX = 0.0 ! ! A42 A(18,17,20) 111.2075 -DE/DX = 0.0 ! ! A43 A(15,19,21) 107.4026 -DE/DX = 0.0 ! ! A44 A(17,20,21) 107.4026 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.673 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.2054 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.7402 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.2057 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.7405 -DE/DX = 0.0 ! ! A50 A(22,21,23) 115.8997 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.8 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 169.2673 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) 154.6424 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) -35.2902 -DE/DX = 0.0 ! ! D5 D(15,1,3,4) -103.6087 -DE/DX = 0.0 ! ! D6 D(15,1,3,5) 66.4587 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) -169.5744 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) -45.6597 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) 69.2296 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 33.6125 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) 157.5272 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -87.5836 -DE/DX = 0.0 ! ! D13 D(15,1,12,9) -67.2312 -DE/DX = 0.0 ! ! D14 D(15,1,12,13) 56.6834 -DE/DX = 0.0 ! ! D15 D(15,1,12,14) 171.5727 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) -46.8392 -DE/DX = 0.0 ! ! D17 D(2,1,15,17) 179.6145 -DE/DX = 0.0 ! ! D18 D(2,1,15,19) 64.4147 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) 75.2861 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -58.2602 -DE/DX = 0.0 ! ! D21 D(3,1,15,19) -173.46 -DE/DX = 0.0 ! ! D22 D(12,1,15,16) -163.2584 -DE/DX = 0.0 ! ! D23 D(12,1,15,17) 63.1953 -DE/DX = 0.0 ! ! D24 D(12,1,15,19) -52.0045 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -170.1716 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) -0.0012 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.0003 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 170.1701 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -169.2718 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) 35.2971 -DE/DX = 0.0 ! ! D31 D(3,5,7,17) -66.4641 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 0.7948 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) -154.6364 -DE/DX = 0.0 ! ! D34 D(6,5,7,17) 103.6025 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 87.564 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -157.5462 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) -33.6301 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -69.2388 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 45.651 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 169.5671 -DE/DX = 0.0 ! ! D41 D(17,7,9,10) -171.5836 -DE/DX = 0.0 ! ! D42 D(17,7,9,11) -56.6938 -DE/DX = 0.0 ! ! D43 D(17,7,9,12) 67.2224 -DE/DX = 0.0 ! ! D44 D(5,7,17,15) 58.2659 -DE/DX = 0.0 ! ! D45 D(5,7,17,18) -75.2803 -DE/DX = 0.0 ! ! D46 D(5,7,17,20) 173.4656 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -179.6083 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) 46.8454 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) -64.4086 -DE/DX = 0.0 ! ! D50 D(9,7,17,15) -63.1884 -DE/DX = 0.0 ! ! D51 D(9,7,17,18) 163.2654 -DE/DX = 0.0 ! ! D52 D(9,7,17,20) 52.0113 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) 0.0108 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) -123.5254 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) 120.2735 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -120.2493 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 116.2145 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0135 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 123.5489 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0128 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -116.1883 -DE/DX = 0.0 ! ! D62 D(1,15,17,7) -0.0028 -DE/DX = 0.0 ! ! D63 D(1,15,17,18) 103.5139 -DE/DX = 0.0 ! ! D64 D(1,15,17,20) -110.779 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) -103.5048 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0119 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 145.719 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) 110.7737 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -145.7096 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0026 -DE/DX = 0.0 ! ! D71 D(1,15,19,21) 112.0891 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -155.3186 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -2.063 -DE/DX = 0.0 ! ! D74 D(7,17,20,21) -112.0889 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 2.0671 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 155.3103 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 3.2662 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 119.4868 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -113.8482 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -3.2677 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -119.4882 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 113.8464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C9H12O2|FHT14|12-Feb-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||die ne+dioxole_opt631Gd_opt+freqPM6MO||0,1|C,1.0877305427,-1.3549554463,0. 0665158116|H,0.9279393059,-2.4288440854,-0.0251892465|C,2.0143421297,- 0.703855255,-0.7405678684|H,2.606538572,-1.2494447319,-1.4683158369|C, 2.0144822545,0.7024835585,-0.7413970636|H,2.6067850203,1.2471080052,-1 .4697762208|C,1.0879628786,1.3546901948,0.064918193|H,0.928412817,2.42 85152891,-0.0279841793|C,0.7014363494,0.7711582757,1.4000058615|H,1.42 2776843,1.1432416753,2.1573732942|H,-0.2888398217,1.1613473716,1.70999 11599|C,0.7011620644,-0.7698019169,1.4008715294|H,-0.2893275858,-1.159 2892004,1.7110761648|H,1.4221874415,-1.1413022555,2.1588213964|C,-0.63 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File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 19:58:37 2018.