Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5332. 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 09-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\end o-new-opt2.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60082 0.67081 1.46972 C -0.72391 1.30243 0.09889 C -0.724 -1.30234 0.09902 C -0.6011 -0.67061 1.46981 H -0.52269 1.30966 2.33472 H -0.52393 -1.30935 2.33497 C 0.42787 0.7794 -0.80244 H 0.40509 1.23364 -1.81069 C 0.42782 -0.7794 -0.80244 H 0.40466 -1.23361 -1.81071 H -0.70695 -2.40842 0.14472 H -0.70694 2.40851 0.14454 C -2.0402 -0.77327 -0.53654 H -2.15652 -1.1656 -1.56055 H -2.90166 -1.15567 0.03922 C -2.04007 0.77328 -0.53683 H -2.15584 1.16519 -1.56108 H -2.90168 1.15612 0.03837 O 1.72285 1.15198 -0.28328 O 1.72273 -1.15213 -0.28352 C 2.32555 -0.0001 0.33557 H 3.38854 -0.00019 0.05983 H 2.10646 -0.0003 1.4125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,4) 1.3414 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5532 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5545 estimate D2E/DX2 ! ! R7 R(3,4) 1.5143 estimate D2E/DX2 ! ! R8 R(3,9) 1.5533 estimate D2E/DX2 ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5544 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1061 estimate D2E/DX2 ! ! R13 R(7,9) 1.5588 estimate D2E/DX2 ! ! R14 R(7,19) 1.4441 estimate D2E/DX2 ! ! R15 R(9,10) 1.1061 estimate D2E/DX2 ! ! R16 R(9,20) 1.4439 estimate D2E/DX2 ! ! R17 R(13,14) 1.1028 estimate D2E/DX2 ! ! R18 R(13,15) 1.1045 estimate D2E/DX2 ! ! R19 R(13,16) 1.5465 estimate D2E/DX2 ! ! R20 R(16,17) 1.1028 estimate D2E/DX2 ! ! R21 R(16,18) 1.1044 estimate D2E/DX2 ! ! R22 R(19,21) 1.44 estimate D2E/DX2 ! ! R23 R(20,21) 1.4401 estimate D2E/DX2 ! ! R24 R(21,22) 1.0982 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6537 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.0124 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.3339 estimate D2E/DX2 ! ! A4 A(1,2,7) 108.9398 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.2168 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.2799 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4244 estimate D2E/DX2 ! ! A8 A(7,2,16) 106.0163 estimate D2E/DX2 ! ! A9 A(12,2,16) 111.71 estimate D2E/DX2 ! ! A10 A(4,3,9) 108.9477 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.2192 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.2677 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4182 estimate D2E/DX2 ! ! A14 A(9,3,13) 106.0219 estimate D2E/DX2 ! ! A15 A(11,3,13) 111.7127 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6532 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.3327 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0141 estimate D2E/DX2 ! ! A19 A(2,7,8) 112.049 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6764 estimate D2E/DX2 ! ! A21 A(2,7,19) 111.683 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.2476 estimate D2E/DX2 ! ! A23 A(8,7,19) 103.9002 estimate D2E/DX2 ! ! A24 A(9,7,19) 104.9536 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6752 estimate D2E/DX2 ! ! A26 A(3,9,10) 112.0395 estimate D2E/DX2 ! ! A27 A(3,9,20) 111.6862 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.2446 estimate D2E/DX2 ! ! A29 A(7,9,20) 104.9573 estimate D2E/DX2 ! ! A30 A(10,9,20) 103.9087 estimate D2E/DX2 ! ! A31 A(3,13,14) 110.3585 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.2353 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8998 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.1784 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.831 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.267 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9008 estimate D2E/DX2 ! ! A38 A(2,16,17) 110.3496 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.2415 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.8271 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2716 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.1795 estimate D2E/DX2 ! ! A43 A(7,19,21) 108.87 estimate D2E/DX2 ! ! A44 A(9,20,21) 108.8682 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2647 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2954 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7458 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2882 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7353 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0413 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -56.7026 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.297 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.643 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 123.2832 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.6888 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -122.3712 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.019 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.9698 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.9657 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0455 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -178.2484 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 53.771 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -62.1469 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -54.5821 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 177.4374 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 61.5194 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 66.5866 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -61.394 estimate D2E/DX2 ! ! D19 D(16,2,7,19) -177.312 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7363 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -177.2546 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.3705 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 61.5553 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -60.963 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -177.3379 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.1085 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3732 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -57.0016 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 56.6716 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -123.3387 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.2654 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.745 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.6782 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 122.3115 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -53.76 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 178.2718 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 62.1637 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -177.4306 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 54.6011 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -61.5069 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 61.3976 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -66.5707 estimate D2E/DX2 ! ! D43 D(13,3,9,20) 177.3212 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 177.2927 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.3324 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7642 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 60.995 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 177.3699 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -61.5335 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3388 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 57.0361 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.1327 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -0.0037 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 126.7296 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.1176 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -126.7531 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -0.0199 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 113.133 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.1049 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -113.1618 estimate D2E/DX2 ! ! D61 D(19,7,9,20) -0.0089 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 103.8773 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -135.1539 estimate D2E/DX2 ! ! D64 D(9,7,19,21) -14.8891 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -103.8663 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 14.9026 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 135.1695 estimate D2E/DX2 ! ! D68 D(3,13,16,2) -0.0146 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 122.2208 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.5007 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -122.2631 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -0.0277 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.2508 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.4603 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.3043 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.0258 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 24.4498 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 138.9737 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -94.1346 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -24.4561 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -138.9848 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 94.1353 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600818 0.670811 1.469716 2 6 0 -0.723906 1.302429 0.098890 3 6 0 -0.723998 -1.302344 0.099022 4 6 0 -0.601099 -0.670606 1.469806 5 1 0 -0.522691 1.309663 2.334721 6 1 0 -0.523926 -1.309354 2.334970 7 6 0 0.427874 0.779400 -0.802444 8 1 0 0.405090 1.233643 -1.810686 9 6 0 0.427822 -0.779404 -0.802439 10 1 0 0.404657 -1.233605 -1.810709 11 1 0 -0.706950 -2.408416 0.144721 12 1 0 -0.706938 2.408507 0.144543 13 6 0 -2.040201 -0.773265 -0.536538 14 1 0 -2.156516 -1.165600 -1.560552 15 1 0 -2.901659 -1.155668 0.039222 16 6 0 -2.040075 0.773282 -0.536827 17 1 0 -2.155835 1.165186 -1.561080 18 1 0 -2.901684 1.156116 0.038371 19 8 0 1.722845 1.151979 -0.283279 20 8 0 1.722729 -1.152128 -0.283522 21 6 0 2.325545 -0.000101 0.335572 22 1 0 3.388537 -0.000192 0.059831 23 1 0 2.106457 -0.000304 1.412499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514350 0.000000 3 C 2.405684 2.604773 0.000000 4 C 1.341417 2.405693 1.514347 0.000000 5 H 1.078179 2.244879 3.444046 2.162335 0.000000 6 H 2.162321 3.444046 2.244892 1.078176 2.619017 7 C 2.496540 1.553242 2.544230 2.885208 3.320626 8 H 3.477020 2.219424 3.369429 3.924310 4.248642 9 C 2.885119 2.544189 1.553315 2.496720 3.887087 10 H 3.924152 3.369227 2.219383 3.477110 4.951038 11 H 3.353881 3.711167 1.107147 2.187930 4.319047 12 H 2.187906 1.107150 3.711169 3.353873 2.457292 13 C 2.860460 2.538682 1.554430 2.471228 3.858180 14 H 3.869771 3.301104 2.196587 3.442007 4.895862 15 H 3.267447 3.284571 2.183414 2.752169 4.123913 16 C 2.471472 1.554488 2.538619 2.860427 3.291800 17 H 3.442123 2.196533 3.300727 3.869574 4.226736 18 H 2.752863 2.183526 3.284817 3.267814 3.310046 19 O 2.950241 2.480983 3.486674 3.434507 3.452712 20 O 3.434504 3.486705 2.481003 2.950627 4.237632 21 C 3.209362 3.324418 3.324380 3.209565 3.718135 22 H 4.284037 4.313993 4.313940 4.284236 4.710472 23 H 2.789804 3.381366 3.381125 2.789883 3.078786 6 7 8 9 10 6 H 0.000000 7 C 3.887439 0.000000 8 H 4.951401 1.106078 0.000000 9 C 3.321145 1.558804 2.251541 0.000000 10 H 4.249077 2.251516 2.467248 1.106094 0.000000 11 H 2.457362 3.513847 4.280753 2.199659 2.537628 12 H 4.319022 2.199675 2.537682 3.513863 4.280611 13 C 3.291206 2.927946 3.410364 2.482313 2.795131 14 H 4.226240 3.322172 3.518630 2.720788 2.574259 15 H 3.308730 3.941913 4.479459 3.454766 3.789465 16 C 3.857888 2.482209 2.795260 2.927781 3.409851 17 H 4.895476 2.720278 2.573971 3.321483 3.517475 18 H 4.123911 3.454684 3.789430 3.941930 4.479035 19 O 4.238085 1.444056 2.018940 2.382615 3.124368 20 O 3.453792 2.382589 3.124149 1.443947 2.018973 21 C 3.719035 2.346030 3.133161 2.346004 3.133347 22 H 4.711425 3.180693 3.731238 3.180647 3.731456 23 H 3.079526 2.886443 3.847882 2.886306 3.847886 11 12 13 14 15 11 H 0.000000 12 H 4.816923 0.000000 13 C 2.217068 3.516409 0.000000 14 H 2.560037 4.216974 1.102751 0.000000 15 H 2.529280 4.187032 1.104464 1.764827 0.000000 16 C 3.516381 2.217088 1.546547 2.195640 2.189751 17 H 4.216593 2.560137 2.195598 2.330786 2.916090 18 H 4.187369 2.529163 2.189791 2.915852 2.311784 19 O 4.331686 2.768707 4.234527 4.695960 5.178347 20 O 2.768572 4.331818 3.790408 4.084058 4.635638 21 C 3.877168 3.877349 4.518639 5.004253 5.361606 22 H 4.751817 4.752044 5.515840 5.893338 6.395476 23 H 3.914272 3.914751 4.646610 5.326339 5.319961 16 17 18 19 20 16 C 0.000000 17 H 1.102762 0.000000 18 H 1.104439 1.764828 0.000000 19 O 3.790418 4.083762 4.635703 0.000000 20 O 4.234390 4.695248 5.178494 2.304107 0.000000 21 C 4.518610 5.003793 5.361818 1.439970 1.440080 22 H 5.515804 5.892836 6.395654 2.054204 2.054206 23 H 4.646723 5.326131 5.320433 2.085804 2.085769 21 22 23 21 C 0.000000 22 H 1.098174 0.000000 23 H 1.098987 1.863717 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600818 0.670811 1.469716 2 6 0 -0.723906 1.302429 0.098890 3 6 0 -0.723998 -1.302344 0.099022 4 6 0 -0.601099 -0.670606 1.469806 5 1 0 -0.522691 1.309663 2.334721 6 1 0 -0.523926 -1.309354 2.334970 7 6 0 0.427874 0.779400 -0.802444 8 1 0 0.405090 1.233643 -1.810686 9 6 0 0.427822 -0.779404 -0.802439 10 1 0 0.404657 -1.233605 -1.810709 11 1 0 -0.706950 -2.408416 0.144721 12 1 0 -0.706938 2.408507 0.144543 13 6 0 -2.040201 -0.773265 -0.536538 14 1 0 -2.156516 -1.165600 -1.560552 15 1 0 -2.901659 -1.155668 0.039222 16 6 0 -2.040075 0.773282 -0.536827 17 1 0 -2.155835 1.165186 -1.561080 18 1 0 -2.901684 1.156116 0.038371 19 8 0 1.722845 1.151979 -0.283279 20 8 0 1.722729 -1.152128 -0.283522 21 6 0 2.325545 -0.000101 0.335572 22 1 0 3.388537 -0.000192 0.059831 23 1 0 2.106457 -0.000304 1.412499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268795 1.1689631 1.0615588 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3943601172 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580888595 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14337 -10.27061 -10.23982 -10.23964 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06222 -0.97499 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74900 -0.74084 -0.63568 -0.60868 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52570 -0.49656 -0.49608 -0.47689 Alpha occ. eigenvalues -- -0.46110 -0.43033 -0.42452 -0.41245 -0.39981 Alpha occ. eigenvalues -- -0.38818 -0.38002 -0.37524 -0.34912 -0.34170 Alpha occ. eigenvalues -- -0.31702 -0.30650 -0.30439 -0.26335 -0.25403 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01464 0.07641 0.09038 0.11844 0.12087 Alpha virt. eigenvalues -- 0.13806 0.13864 0.14088 0.15926 0.16033 Alpha virt. eigenvalues -- 0.16432 0.18111 0.18348 0.19329 0.20297 Alpha virt. eigenvalues -- 0.20975 0.22032 0.22513 0.23269 0.23915 Alpha virt. eigenvalues -- 0.25361 0.28704 0.30582 0.34319 0.40801 Alpha virt. eigenvalues -- 0.41237 0.48277 0.50692 0.52660 0.53344 Alpha virt. eigenvalues -- 0.53515 0.56053 0.56513 0.58067 0.59859 Alpha virt. eigenvalues -- 0.60459 0.61551 0.63633 0.64231 0.65558 Alpha virt. eigenvalues -- 0.68560 0.68665 0.70677 0.73103 0.74873 Alpha virt. eigenvalues -- 0.79249 0.80413 0.81913 0.82141 0.84075 Alpha virt. eigenvalues -- 0.84227 0.85031 0.85277 0.85970 0.86770 Alpha virt. eigenvalues -- 0.88538 0.89101 0.90078 0.91517 0.93341 Alpha virt. eigenvalues -- 0.94734 0.95284 0.97227 0.98338 1.01658 Alpha virt. eigenvalues -- 1.06269 1.10885 1.11576 1.14434 1.17303 Alpha virt. eigenvalues -- 1.19066 1.21368 1.26272 1.28300 1.30349 Alpha virt. eigenvalues -- 1.39417 1.39422 1.47799 1.48993 1.50919 Alpha virt. eigenvalues -- 1.58528 1.62198 1.64345 1.68470 1.70456 Alpha virt. eigenvalues -- 1.70815 1.71070 1.74901 1.75300 1.76023 Alpha virt. eigenvalues -- 1.80418 1.82723 1.83033 1.86332 1.86750 Alpha virt. eigenvalues -- 1.92175 1.95436 1.96244 1.96571 1.98460 Alpha virt. eigenvalues -- 2.02642 2.03329 2.05959 2.06120 2.10109 Alpha virt. eigenvalues -- 2.10352 2.13526 2.20953 2.21992 2.22733 Alpha virt. eigenvalues -- 2.24046 2.27074 2.29012 2.30055 2.36057 Alpha virt. eigenvalues -- 2.39368 2.40469 2.43586 2.43880 2.46796 Alpha virt. eigenvalues -- 2.47789 2.54223 2.59410 2.61424 2.65748 Alpha virt. eigenvalues -- 2.66302 2.69369 2.69579 2.70085 2.74809 Alpha virt. eigenvalues -- 2.77565 2.84215 2.86883 2.89207 2.92717 Alpha virt. eigenvalues -- 2.97414 3.13471 4.00057 4.17370 4.18045 Alpha virt. eigenvalues -- 4.26864 4.30016 4.42950 4.43197 4.56434 Alpha virt. eigenvalues -- 4.56629 4.71905 4.98233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947636 0.358612 -0.042523 0.660043 0.369106 -0.046765 2 C 0.358612 5.078262 0.006082 -0.042520 -0.044140 0.005173 3 C -0.042523 0.006082 5.078376 0.358583 0.005174 -0.044141 4 C 0.660043 -0.042520 0.358583 4.947679 -0.046766 0.369101 5 H 0.369106 -0.044140 0.005174 -0.046766 0.589122 -0.006060 6 H -0.046765 0.005173 -0.044141 0.369101 -0.006060 0.589134 7 C -0.026572 0.340589 -0.047079 -0.027337 0.002319 0.000099 8 H 0.005471 -0.057028 0.002813 0.000677 -0.000168 0.000017 9 C -0.027354 -0.047085 0.340589 -0.026532 0.000099 0.002319 10 H 0.000679 0.002811 -0.057047 0.005469 0.000017 -0.000168 11 H 0.005950 0.000118 0.369022 -0.036216 -0.000128 -0.005898 12 H -0.036218 0.369022 0.000119 0.005950 -0.005898 -0.000128 13 C -0.031482 -0.043299 0.324282 -0.031801 -0.000074 0.003128 14 H 0.000989 0.001166 -0.035454 0.005335 0.000019 -0.000189 15 H 0.002185 0.001582 -0.025624 -0.004832 -0.000019 0.000597 16 C -0.031767 0.324321 -0.043301 -0.031505 0.003128 -0.000074 17 H 0.005331 -0.035465 0.001160 0.000991 -0.000189 0.000019 18 H -0.004826 -0.025610 0.001586 0.002185 0.000595 -0.000019 19 O 0.005845 -0.050807 0.000025 -0.001080 0.000197 -0.000030 20 O -0.001080 0.000028 -0.050811 0.005845 -0.000030 0.000196 21 C -0.000452 -0.000440 -0.000442 -0.000450 -0.000157 -0.000157 22 H 0.000435 -0.000393 -0.000392 0.000435 -0.000003 -0.000003 23 H 0.001993 0.002880 0.002880 0.001992 0.000418 0.000418 7 8 9 10 11 12 1 C -0.026572 0.005471 -0.027354 0.000679 0.005950 -0.036218 2 C 0.340589 -0.057028 -0.047085 0.002811 0.000118 0.369022 3 C -0.047079 0.002813 0.340589 -0.057047 0.369022 0.000119 4 C -0.027337 0.000677 -0.026532 0.005469 -0.036216 0.005950 5 H 0.002319 -0.000168 0.000099 0.000017 -0.000128 -0.005898 6 H 0.000099 0.000017 0.002319 -0.000168 -0.005898 -0.000128 7 C 4.900765 0.365945 0.324432 -0.032258 0.005010 -0.035642 8 H 0.365945 0.615774 -0.032256 -0.004910 -0.000145 -0.003872 9 C 0.324432 -0.032256 4.900655 0.365949 -0.035655 0.005010 10 H -0.032258 -0.004910 0.365949 0.615806 -0.003870 -0.000145 11 H 0.005010 -0.000145 -0.035655 -0.003870 0.605009 0.000002 12 H -0.035642 -0.003872 0.005010 -0.000145 0.000002 0.605011 13 C -0.015256 0.000281 -0.036220 0.000328 -0.035469 0.005142 14 H 0.001406 -0.000351 -0.004648 0.005102 -0.001913 -0.000145 15 H 0.000212 0.000020 0.003856 -0.000217 -0.002447 -0.000131 16 C -0.036229 0.000323 -0.015261 0.000281 0.005143 -0.035480 17 H -0.004652 0.005105 0.001408 -0.000351 -0.000145 -0.001908 18 H 0.003855 -0.000217 0.000212 0.000020 -0.000131 -0.002448 19 O 0.239149 -0.042975 -0.036113 0.002222 -0.000059 0.000563 20 O -0.036126 0.002222 0.239182 -0.042974 0.000565 -0.000059 21 C -0.054763 0.006336 -0.054749 0.006337 -0.000358 -0.000358 22 H 0.003502 0.000138 0.003503 0.000138 -0.000002 -0.000002 23 H 0.000771 -0.000474 0.000767 -0.000474 0.000106 0.000105 13 14 15 16 17 18 1 C -0.031482 0.000989 0.002185 -0.031767 0.005331 -0.004826 2 C -0.043299 0.001166 0.001582 0.324321 -0.035465 -0.025610 3 C 0.324282 -0.035454 -0.025624 -0.043301 0.001160 0.001586 4 C -0.031801 0.005335 -0.004832 -0.031505 0.000991 0.002185 5 H -0.000074 0.000019 -0.000019 0.003128 -0.000189 0.000595 6 H 0.003128 -0.000189 0.000597 -0.000074 0.000019 -0.000019 7 C -0.015256 0.001406 0.000212 -0.036229 -0.004652 0.003855 8 H 0.000281 -0.000351 0.000020 0.000323 0.005105 -0.000217 9 C -0.036220 -0.004648 0.003856 -0.015261 0.001408 0.000212 10 H 0.000328 0.005102 -0.000217 0.000281 -0.000351 0.000020 11 H -0.035469 -0.001913 -0.002447 0.005143 -0.000145 -0.000131 12 H 0.005142 -0.000145 -0.000131 -0.035480 -0.001908 -0.002448 13 C 5.119590 0.360635 0.365774 0.350663 -0.033266 -0.031497 14 H 0.360635 0.608063 -0.037343 -0.033264 -0.008948 0.004490 15 H 0.365774 -0.037343 0.590356 -0.031504 0.004492 -0.010913 16 C 0.350663 -0.033264 -0.031504 5.119584 0.360641 0.365776 17 H -0.033266 -0.008948 0.004492 0.360641 0.608071 -0.037343 18 H -0.031497 0.004490 -0.010913 0.365776 -0.037343 0.590317 19 O 0.000216 0.000001 0.000001 0.002984 0.000057 -0.000063 20 O 0.002984 0.000057 -0.000063 0.000216 0.000001 0.000001 21 C -0.000067 -0.000004 0.000002 -0.000067 -0.000004 0.000002 22 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 23 H -0.000109 -0.000003 0.000002 -0.000109 -0.000003 0.000002 19 20 21 22 23 1 C 0.005845 -0.001080 -0.000452 0.000435 0.001993 2 C -0.050807 0.000028 -0.000440 -0.000393 0.002880 3 C 0.000025 -0.050811 -0.000442 -0.000392 0.002880 4 C -0.001080 0.005845 -0.000450 0.000435 0.001992 5 H 0.000197 -0.000030 -0.000157 -0.000003 0.000418 6 H -0.000030 0.000196 -0.000157 -0.000003 0.000418 7 C 0.239149 -0.036126 -0.054763 0.003502 0.000771 8 H -0.042975 0.002222 0.006336 0.000138 -0.000474 9 C -0.036113 0.239182 -0.054749 0.003503 0.000767 10 H 0.002222 -0.042974 0.006337 0.000138 -0.000474 11 H -0.000059 0.000565 -0.000358 -0.000002 0.000106 12 H 0.000563 -0.000059 -0.000358 -0.000002 0.000105 13 C 0.000216 0.002984 -0.000067 0.000013 -0.000109 14 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 15 H 0.000001 -0.000063 0.000002 0.000000 0.000002 16 C 0.002984 0.000216 -0.000067 0.000013 -0.000109 17 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 18 H -0.000063 0.000001 0.000002 0.000000 0.000002 19 O 8.276339 -0.048567 0.254606 -0.033373 -0.049098 20 O -0.048567 8.276358 0.254561 -0.033367 -0.049097 21 C 0.254606 0.254561 4.665084 0.363692 0.353321 22 H -0.033373 -0.033367 0.363692 0.608112 -0.058002 23 H -0.049098 -0.049097 0.353321 -0.058002 0.656701 Mulliken charges: 1 1 C -0.115235 2 C -0.143861 3 C -0.143878 4 C -0.115246 5 H 0.133439 6 H 0.133430 7 C 0.127859 8 H 0.137275 9 C 0.127893 10 H 0.137256 11 H 0.131511 12 H 0.131511 13 C -0.274496 14 H 0.135001 15 H 0.144015 16 C -0.274511 17 H 0.135000 18 H 0.144027 19 O -0.520040 20 O -0.520043 21 C 0.208525 22 H 0.145555 23 H 0.135014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018203 2 C -0.012350 3 C -0.012367 4 C 0.018184 7 C 0.265133 9 C 0.265149 13 C 0.004520 16 C 0.004516 19 O -0.520040 20 O -0.520043 21 C 0.489094 Electronic spatial extent (au): = 1341.5787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7068 Y= 0.0003 Z= 0.1985 Tot= 1.7183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1512 YY= -66.7146 ZZ= -61.9963 XY= 0.0007 XZ= 2.0739 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1972 YY= -1.7606 ZZ= 2.9577 XY= 0.0007 XZ= 2.0739 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7964 YYY= 0.0024 ZZZ= -1.9820 XYY= -6.9867 XXY= -0.0015 XXZ= 3.6073 XZZ= 5.4054 YZZ= -0.0007 YYZ= 1.8682 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7621 YYYY= -449.8806 ZZZZ= -349.8918 XXXY= -0.0095 XXXZ= 5.3671 YYYX= 0.0024 YYYZ= 0.0019 ZZZX= -2.1523 ZZZY= -0.0016 XXYY= -251.4201 XXZZ= -221.3333 YYZZ= -127.8441 XXYZ= -0.0046 YYXZ= -1.2563 ZZXY= 0.0101 N-N= 6.733943601172D+02 E-N=-2.512007220101D+03 KE= 4.958018392600D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000458384 -0.003075858 -0.006779451 2 6 -0.001105698 0.001569331 -0.004348057 3 6 -0.001109645 -0.001569643 -0.004346127 4 6 0.000479902 0.003079109 -0.006780699 5 1 0.000501218 -0.000139950 0.007336154 6 1 0.000543278 0.000137108 0.007333571 7 6 0.013461668 0.006267015 0.003693258 8 1 -0.006648662 -0.005507401 0.005110931 9 6 0.013392886 -0.006260982 0.003690206 10 1 -0.006633295 0.005508658 0.005121070 11 1 0.000201423 0.008757442 -0.001310422 12 1 0.000208878 -0.008759366 -0.001315703 13 6 -0.008754798 -0.008360538 -0.000705566 14 1 0.001667579 0.000841365 0.002906576 15 1 0.005085443 0.001277018 -0.003090972 16 6 -0.008713472 0.008361934 -0.000719689 17 1 0.001661355 -0.000836806 0.002916389 18 1 0.005078681 -0.001278480 -0.003076287 19 8 0.002080362 -0.012031419 0.005438924 20 8 0.002117433 0.012044171 0.005454386 21 6 -0.020189053 -0.000034737 -0.023291132 22 1 -0.001510357 0.000003926 0.008235398 23 1 0.007726489 0.000008105 -0.001472758 ------------------------------------------------------------------- Cartesian Forces: Max 0.023291132 RMS 0.006505779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014049031 RMS 0.002964371 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00622 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 0.04521 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06868 0.07308 Eigenvalues --- 0.07634 0.07752 0.07844 0.07857 0.08367 Eigenvalues --- 0.08524 0.08781 0.09458 0.10154 0.10226 Eigenvalues --- 0.11378 0.11856 0.12319 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20525 0.23534 0.24176 Eigenvalues --- 0.25532 0.25751 0.27097 0.27428 0.28075 Eigenvalues --- 0.30088 0.32904 0.32904 0.33017 0.33019 Eigenvalues --- 0.33193 0.33196 0.33379 0.33380 0.33794 Eigenvalues --- 0.33885 0.35840 0.36033 0.36215 0.36216 Eigenvalues --- 0.38995 0.39100 0.50948 RFO step: Lambda=-7.60549388D-03 EMin= 3.63922512D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03183780 RMS(Int)= 0.00079364 Iteration 2 RMS(Cart)= 0.00076345 RMS(Int)= 0.00031379 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86171 -0.00007 0.00000 -0.00161 -0.00175 2.85996 R2 2.53491 -0.00478 0.00000 -0.01012 -0.01045 2.52446 R3 2.03746 0.00584 0.00000 0.01579 0.01579 2.05325 R4 2.93520 -0.00283 0.00000 -0.01019 -0.01008 2.92512 R5 2.09221 -0.00880 0.00000 -0.02615 -0.02615 2.06606 R6 2.93756 0.00090 0.00000 0.00463 0.00462 2.94218 R7 2.86170 -0.00007 0.00000 -0.00161 -0.00174 2.85996 R8 2.93534 -0.00284 0.00000 -0.01028 -0.01017 2.92517 R9 2.09220 -0.00880 0.00000 -0.02614 -0.02614 2.06606 R10 2.93745 0.00092 0.00000 0.00472 0.00471 2.94216 R11 2.03746 0.00584 0.00000 0.01580 0.01580 2.05326 R12 2.09018 -0.00678 0.00000 -0.02008 -0.02008 2.07010 R13 2.94571 -0.00412 0.00000 -0.01642 -0.01625 2.92947 R14 2.72887 -0.00608 0.00000 -0.01547 -0.01552 2.71335 R15 2.09021 -0.00679 0.00000 -0.02011 -0.02011 2.07011 R16 2.72866 -0.00605 0.00000 -0.01539 -0.01544 2.71323 R17 2.08390 -0.00317 0.00000 -0.00930 -0.00930 2.07460 R18 2.08714 -0.00602 0.00000 -0.01773 -0.01773 2.06940 R19 2.92255 0.00291 0.00000 0.01423 0.01421 2.93676 R20 2.08392 -0.00318 0.00000 -0.00932 -0.00932 2.07460 R21 2.08709 -0.00601 0.00000 -0.01769 -0.01769 2.06939 R22 2.72115 -0.01402 0.00000 -0.03416 -0.03401 2.68713 R23 2.72136 -0.01405 0.00000 -0.03423 -0.03409 2.68727 R24 2.07525 -0.00353 0.00000 -0.01019 -0.01019 2.06506 R25 2.07678 -0.00298 0.00000 -0.00863 -0.00863 2.06815 A1 2.00108 -0.00009 0.00000 -0.00593 -0.00589 1.99519 A2 2.07716 0.00460 0.00000 0.03012 0.03011 2.10727 A3 2.20494 -0.00451 0.00000 -0.02420 -0.02422 2.18073 A4 1.90136 -0.00120 0.00000 0.00092 0.00099 1.90235 A5 1.95855 0.00058 0.00000 0.00293 0.00283 1.96139 A6 1.87239 0.00145 0.00000 0.01374 0.01375 1.88613 A7 1.92727 -0.00051 0.00000 -0.01250 -0.01257 1.91470 A8 1.85033 0.00147 0.00000 0.00687 0.00676 1.85710 A9 1.94971 -0.00170 0.00000 -0.01089 -0.01087 1.93884 A10 1.90150 -0.00120 0.00000 0.00078 0.00085 1.90235 A11 1.95859 0.00058 0.00000 0.00290 0.00281 1.96140 A12 1.87217 0.00146 0.00000 0.01390 0.01390 1.88608 A13 1.92716 -0.00051 0.00000 -0.01249 -0.01256 1.91460 A14 1.85043 0.00147 0.00000 0.00685 0.00674 1.85717 A15 1.94975 -0.00170 0.00000 -0.01088 -0.01086 1.93890 A16 2.00108 -0.00009 0.00000 -0.00592 -0.00589 1.99519 A17 2.20492 -0.00450 0.00000 -0.02419 -0.02420 2.18072 A18 2.07719 0.00460 0.00000 0.03011 0.03009 2.10728 A19 1.95562 -0.00292 0.00000 -0.03972 -0.04116 1.91447 A20 1.91421 0.00012 0.00000 -0.00345 -0.00356 1.91066 A21 1.94924 0.00291 0.00000 0.03653 0.03643 1.98566 A22 1.99400 -0.00023 0.00000 -0.02958 -0.03089 1.96311 A23 1.81340 0.00194 0.00000 0.04136 0.04214 1.85554 A24 1.83179 -0.00145 0.00000 0.00247 0.00223 1.83401 A25 1.91419 0.00014 0.00000 -0.00341 -0.00352 1.91067 A26 1.95546 -0.00292 0.00000 -0.03965 -0.04109 1.91437 A27 1.94929 0.00291 0.00000 0.03648 0.03638 1.98567 A28 1.99394 -0.00023 0.00000 -0.02955 -0.03086 1.96309 A29 1.83185 -0.00146 0.00000 0.00245 0.00221 1.83406 A30 1.81355 0.00194 0.00000 0.04127 0.04205 1.85560 A31 1.92612 -0.00036 0.00000 -0.01057 -0.01061 1.91551 A32 1.90652 0.00021 0.00000 0.00166 0.00171 1.90823 A33 1.91811 -0.00161 0.00000 -0.01082 -0.01083 1.90728 A34 1.85316 -0.00005 0.00000 0.00521 0.00517 1.85833 A35 1.93437 0.00068 0.00000 0.00212 0.00201 1.93637 A36 1.92452 0.00121 0.00000 0.01307 0.01301 1.93753 A37 1.91813 -0.00159 0.00000 -0.01079 -0.01080 1.90733 A38 1.92596 -0.00037 0.00000 -0.01054 -0.01058 1.91538 A39 1.90662 0.00021 0.00000 0.00160 0.00166 1.90828 A40 1.93430 0.00068 0.00000 0.00219 0.00207 1.93637 A41 1.92460 0.00120 0.00000 0.01301 0.01295 1.93755 A42 1.85318 -0.00005 0.00000 0.00520 0.00516 1.85834 A43 1.90014 -0.00075 0.00000 -0.01072 -0.01048 1.88966 A44 1.90011 -0.00076 0.00000 -0.01072 -0.01049 1.88962 A45 1.85467 0.00462 0.00000 0.02653 0.02620 1.88087 A46 1.87266 0.00102 0.00000 0.01710 0.01643 1.88909 A47 1.91543 0.00085 0.00000 0.00899 0.00871 1.92413 A48 1.87253 0.00103 0.00000 0.01718 0.01650 1.88903 A49 1.91524 0.00087 0.00000 0.00911 0.00882 1.92407 A50 2.02530 -0.00736 0.00000 -0.07071 -0.07069 1.95461 D1 -0.98965 -0.00082 0.00000 -0.00772 -0.00775 -0.99740 D2 -3.12932 0.00029 0.00000 0.00555 0.00563 -3.12370 D3 1.00606 0.00105 0.00000 0.00787 0.00792 1.01398 D4 2.15170 -0.00088 0.00000 -0.00562 -0.00565 2.14605 D5 0.01202 0.00023 0.00000 0.00765 0.00773 0.01975 D6 -2.13578 0.00099 0.00000 0.00997 0.01002 -2.12576 D7 0.00033 -0.00001 0.00000 -0.00047 -0.00047 -0.00013 D8 -3.14107 -0.00008 0.00000 0.00192 0.00184 -3.13922 D9 -3.14099 0.00005 0.00000 -0.00276 -0.00268 3.13952 D10 0.00079 -0.00001 0.00000 -0.00037 -0.00037 0.00043 D11 -3.11102 -0.00159 0.00000 -0.06326 -0.06261 3.10955 D12 0.93848 0.00086 0.00000 0.00926 0.00921 0.94770 D13 -1.08467 0.00085 0.00000 -0.01323 -0.01337 -1.09804 D14 -0.95264 -0.00201 0.00000 -0.06722 -0.06664 -1.01928 D15 3.09687 0.00044 0.00000 0.00530 0.00518 3.10205 D16 1.07372 0.00043 0.00000 -0.01719 -0.01740 1.05632 D17 1.16215 -0.00346 0.00000 -0.08318 -0.08264 1.07952 D18 -1.07153 -0.00100 0.00000 -0.01066 -0.01081 -1.08234 D19 -3.09468 -0.00101 0.00000 -0.03315 -0.03339 -3.12807 D20 -0.95533 -0.00017 0.00000 -0.00510 -0.00515 -0.96048 D21 -3.09368 0.00029 0.00000 0.00640 0.00622 -3.08745 D22 1.15838 0.00045 0.00000 0.00521 0.00508 1.16347 D23 1.07434 -0.00015 0.00000 0.00583 0.00605 1.08039 D24 -1.06401 0.00032 0.00000 0.01733 0.01743 -1.04658 D25 -3.09513 0.00047 0.00000 0.01614 0.01629 -3.07884 D26 -3.10858 -0.00081 0.00000 -0.01121 -0.01108 -3.11966 D27 1.03626 -0.00034 0.00000 0.00029 0.00029 1.03655 D28 -0.99487 -0.00019 0.00000 -0.00090 -0.00085 -0.99571 D29 0.98911 0.00084 0.00000 0.00839 0.00842 0.99752 D30 -2.15267 0.00089 0.00000 0.00618 0.00621 -2.14646 D31 3.12877 -0.00028 0.00000 -0.00498 -0.00506 3.12372 D32 -0.01300 -0.00022 0.00000 -0.00719 -0.00726 -0.02026 D33 -1.00667 -0.00103 0.00000 -0.00719 -0.00724 -1.01391 D34 2.13474 -0.00097 0.00000 -0.00940 -0.00944 2.12529 D35 -0.93829 -0.00086 0.00000 -0.00927 -0.00922 -0.94751 D36 3.11143 0.00159 0.00000 0.06311 0.06246 -3.10929 D37 1.08496 -0.00085 0.00000 0.01319 0.01333 1.09829 D38 -3.09675 -0.00044 0.00000 -0.00519 -0.00508 -3.10182 D39 0.95297 0.00201 0.00000 0.06719 0.06661 1.01958 D40 -1.07350 -0.00043 0.00000 0.01727 0.01747 -1.05602 D41 1.07159 0.00100 0.00000 0.01076 0.01090 1.08249 D42 -1.16188 0.00345 0.00000 0.08313 0.08259 -1.07929 D43 3.09484 0.00101 0.00000 0.03322 0.03346 3.12829 D44 3.09434 -0.00030 0.00000 -0.00661 -0.00643 3.08791 D45 -1.15772 -0.00045 0.00000 -0.00539 -0.00526 -1.16298 D46 0.95582 0.00017 0.00000 0.00502 0.00507 0.96088 D47 1.06456 -0.00032 0.00000 -0.01744 -0.01754 1.04702 D48 3.09569 -0.00047 0.00000 -0.01622 -0.01637 3.07932 D49 -1.07396 0.00015 0.00000 -0.00582 -0.00604 -1.08000 D50 -1.03566 0.00034 0.00000 -0.00041 -0.00041 -1.03607 D51 0.99547 0.00019 0.00000 0.00081 0.00076 0.99623 D52 3.10900 0.00081 0.00000 0.01121 0.01109 3.12009 D53 -0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00014 D54 2.21185 -0.00401 0.00000 -0.07944 -0.07910 2.13275 D55 -2.09645 -0.00267 0.00000 -0.04278 -0.04265 -2.13910 D56 -2.21226 0.00401 0.00000 0.07945 0.07910 -2.13316 D57 -0.00035 0.00001 0.00000 0.00008 0.00008 -0.00026 D58 1.97454 0.00134 0.00000 0.03674 0.03652 2.01107 D59 2.09623 0.00267 0.00000 0.04268 0.04255 2.13878 D60 -1.97505 -0.00133 0.00000 -0.03669 -0.03647 -2.01152 D61 -0.00016 0.00000 0.00000 -0.00003 -0.00003 -0.00019 D62 1.81300 0.00154 0.00000 0.03118 0.03128 1.84428 D63 -2.35888 0.00076 0.00000 0.02816 0.02891 -2.32997 D64 -0.25986 0.00074 0.00000 0.01472 0.01445 -0.24542 D65 -1.81281 -0.00155 0.00000 -0.03113 -0.03124 -1.84405 D66 0.26010 -0.00074 0.00000 -0.01466 -0.01439 0.24571 D67 2.35915 -0.00077 0.00000 -0.02812 -0.02887 2.33028 D68 -0.00025 0.00000 0.00000 -0.00003 -0.00003 -0.00028 D69 2.13316 -0.00110 0.00000 -0.01917 -0.01916 2.11399 D70 -2.10313 0.00000 0.00000 -0.00339 -0.00332 -2.10646 D71 -2.13389 0.00110 0.00000 0.01922 0.01921 -2.11468 D72 -0.00048 0.00000 0.00000 0.00008 0.00008 -0.00041 D73 2.04641 0.00110 0.00000 0.01586 0.01591 2.06232 D74 2.10243 0.00000 0.00000 0.00342 0.00336 2.10579 D75 -2.04735 -0.00109 0.00000 -0.01572 -0.01577 -2.06312 D76 -0.00045 0.00000 0.00000 0.00006 0.00006 -0.00039 D77 0.42673 0.00031 0.00000 -0.01738 -0.01722 0.40951 D78 2.42555 0.00415 0.00000 0.02281 0.02322 2.44877 D79 -1.64296 -0.00379 0.00000 -0.04799 -0.04815 -1.69111 D80 -0.42684 -0.00031 0.00000 0.01736 0.01720 -0.40964 D81 -2.42574 -0.00414 0.00000 -0.02278 -0.02318 -2.44893 D82 1.64297 0.00378 0.00000 0.04789 0.04806 1.69103 Item Value Threshold Converged? Maximum Force 0.014049 0.000450 NO RMS Force 0.002964 0.000300 NO Maximum Displacement 0.177086 0.001800 NO RMS Displacement 0.031879 0.001200 NO Predicted change in Energy=-4.141744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622204 0.668076 1.485317 2 6 0 -0.729427 1.291178 0.110288 3 6 0 -0.729511 -1.291064 0.110443 4 6 0 -0.622152 -0.667810 1.485390 5 1 0 -0.554729 1.290506 2.373340 6 1 0 -0.555005 -1.290130 2.373518 7 6 0 0.435294 0.775096 -0.768976 8 1 0 0.349995 1.193928 -1.777597 9 6 0 0.435178 -0.775111 -0.768988 10 1 0 0.349548 -1.193897 -1.777604 11 1 0 -0.708580 -2.383604 0.145847 12 1 0 -0.708568 2.383723 0.145596 13 6 0 -2.041587 -0.777002 -0.551528 14 1 0 -2.119912 -1.169660 -1.573742 15 1 0 -2.903186 -1.169461 -0.001232 16 6 0 -2.041417 0.777065 -0.551839 17 1 0 -2.119240 1.169328 -1.574242 18 1 0 -2.903134 1.169950 -0.002040 19 8 0 1.734758 1.148586 -0.285705 20 8 0 1.734600 -1.148846 -0.285992 21 6 0 2.343159 -0.000201 0.290607 22 1 0 3.401213 -0.000263 0.017303 23 1 0 2.200167 -0.000357 1.375643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513426 0.000000 3 C 2.395834 2.582242 0.000000 4 C 1.335886 2.395840 1.513424 0.000000 5 H 1.086535 2.269785 3.437406 2.151280 0.000000 6 H 2.151276 3.437410 2.269794 1.086537 2.580637 7 C 2.492307 1.547909 2.529657 2.877905 3.334659 8 H 3.445039 2.176860 3.302303 3.880492 4.249486 9 C 2.877975 2.529621 1.547935 2.492325 3.888563 10 H 3.880451 3.302109 2.176816 3.445011 4.921414 11 H 3.333825 3.675013 1.093314 2.178485 4.299359 12 H 2.178475 1.093314 3.675014 3.333822 2.486289 13 C 2.872566 2.537151 1.556923 2.485107 3.878169 14 H 3.870173 3.290156 2.187334 3.442880 4.907308 15 H 3.284699 3.285180 2.179937 2.768540 4.147925 16 C 2.485165 1.556933 2.537099 2.872678 3.321225 17 H 3.442858 2.187251 3.289838 3.870103 4.248033 18 H 2.768889 2.179980 3.285403 3.285222 3.342449 19 O 2.987086 2.499871 3.490193 3.462816 3.511754 20 O 3.463129 3.490299 2.499845 2.987217 4.273583 21 C 3.266084 3.337808 3.337677 3.265927 3.794926 22 H 4.334700 4.328817 4.328708 4.334554 4.781890 23 H 2.902518 3.442631 3.442334 2.902244 3.201746 6 7 8 9 10 6 H 0.000000 7 C 3.888589 0.000000 8 H 4.921517 1.095450 0.000000 9 C 3.334825 1.550207 2.213970 0.000000 10 H 4.249623 2.213959 2.387825 1.095454 0.000000 11 H 2.486321 3.481772 4.197493 2.175397 2.496938 12 H 4.299350 2.175441 2.496966 3.481789 4.197341 13 C 3.321013 2.931080 3.332787 2.486293 2.719299 14 H 4.247859 3.310408 3.424696 2.707726 2.477979 15 H 3.341849 3.939059 4.395937 3.448135 3.706261 16 C 3.878200 2.486212 2.719395 2.930858 3.332252 17 H 4.907197 2.707308 2.477716 3.309732 3.423609 18 H 4.148370 3.448072 3.706214 3.939009 4.395490 19 O 4.273385 1.435845 2.036017 2.371304 3.103514 20 O 3.512157 2.371291 3.103322 1.435779 2.036003 21 C 3.794970 2.315977 3.110645 2.315949 3.110771 22 H 4.781963 3.164820 3.735998 3.164807 3.736189 23 H 3.201600 2.883660 3.846086 2.883553 3.846076 11 12 13 14 15 11 H 0.000000 12 H 4.767327 0.000000 13 C 2.201001 3.500443 0.000000 14 H 2.534266 4.192200 1.097832 0.000000 15 H 2.512384 4.178878 1.095082 1.756789 0.000000 16 C 3.500436 2.200966 1.554068 2.200042 2.198813 17 H 4.191896 2.534284 2.200040 2.338988 2.925554 18 H 4.179196 2.512202 2.198823 2.925313 2.339411 19 O 4.316539 2.771539 4.247274 4.678866 5.192764 20 O 2.771324 4.316755 3.803730 4.063987 4.646565 21 C 3.874878 3.875198 4.531954 4.976187 5.382980 22 H 4.752603 4.752909 5.527292 5.863593 6.411927 23 H 3.956397 3.956967 4.723308 5.359965 5.413575 16 17 18 19 20 16 C 0.000000 17 H 1.097832 0.000000 18 H 1.095077 1.756790 0.000000 19 O 3.803729 4.063749 4.646608 0.000000 20 O 4.247130 4.678204 5.192881 2.297432 0.000000 21 C 4.531927 4.975788 5.383166 1.421970 1.422039 22 H 5.527240 5.863135 6.412063 2.046640 2.046663 23 H 4.723410 5.359782 5.413991 2.072861 2.072875 21 22 23 21 C 0.000000 22 H 1.092782 0.000000 23 H 1.094418 1.813174 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631385 0.668104 1.479282 2 6 0 -0.730697 1.291145 0.103631 3 6 0 -0.730622 -1.291096 0.103888 4 6 0 -0.631251 -0.667782 1.479408 5 1 0 -0.569082 1.290574 2.367656 6 1 0 -0.569200 -1.290063 2.367935 7 6 0 0.439120 0.775100 -0.768865 8 1 0 0.359626 1.193887 -1.777979 9 6 0 0.439098 -0.775107 -0.768817 10 1 0 0.359325 -1.193938 -1.777894 11 1 0 -0.709829 -2.383634 0.139456 12 1 0 -0.710109 2.383693 0.139016 13 6 0 -2.038882 -0.777142 -0.565676 14 1 0 -2.111273 -1.169845 -1.588309 15 1 0 -2.903623 -1.169632 -0.020353 16 6 0 -2.038806 0.776925 -0.566047 17 1 0 -2.110742 1.169143 -1.588899 18 1 0 -2.903710 1.169778 -0.021254 19 8 0 1.735746 1.148689 -0.278106 20 8 0 1.735730 -1.148742 -0.278303 21 6 0 2.340876 -0.000037 0.301758 22 1 0 3.400491 -0.000045 0.034574 23 1 0 2.191614 -0.000159 1.385950 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0390877 1.1590989 1.0567663 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1564083392 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000020 0.003046 -0.000026 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585293650 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063838 0.003873686 -0.001275427 2 6 -0.000130099 0.000422265 0.000885205 3 6 -0.000115298 -0.000423214 0.000882474 4 6 0.000024052 -0.003872990 -0.001269674 5 1 0.000080904 -0.001075652 0.000856162 6 1 0.000099156 0.001075496 0.000853625 7 6 0.005343665 0.002303494 0.001603748 8 1 -0.001186201 -0.000407930 -0.000776941 9 6 0.005307915 -0.002304422 0.001590090 10 1 -0.001179173 0.000409484 -0.000777102 11 1 -0.000089478 -0.000378182 -0.000026297 12 1 -0.000082780 0.000378219 -0.000028862 13 6 -0.000740952 -0.001047274 -0.000621387 14 1 0.000560241 0.000227420 0.000033887 15 1 0.000692166 0.000214650 0.000186524 16 6 -0.000738877 0.001051248 -0.000624689 17 1 0.000552808 -0.000228708 0.000033433 18 1 0.000690410 -0.000213801 0.000189233 19 8 -0.003075525 -0.005459353 0.001078553 20 8 -0.003041419 0.005476233 0.001096247 21 6 -0.007265357 -0.000021971 -0.008458568 22 1 0.002185210 -0.000000216 0.002031731 23 1 0.002044793 0.000001516 0.002538036 ------------------------------------------------------------------- Cartesian Forces: Max 0.008458568 RMS 0.002241641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005038668 RMS 0.000914653 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3486D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01313 0.01619 Eigenvalues --- 0.01863 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04572 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08824 0.09278 0.09749 0.10087 Eigenvalues --- 0.11663 0.12082 0.12382 0.15462 0.16000 Eigenvalues --- 0.16861 0.18496 0.20631 0.23433 0.24217 Eigenvalues --- 0.25528 0.25744 0.27029 0.27416 0.28052 Eigenvalues --- 0.30104 0.31990 0.32904 0.32977 0.33018 Eigenvalues --- 0.33184 0.33195 0.33358 0.33379 0.33848 Eigenvalues --- 0.34373 0.34769 0.35901 0.36215 0.36250 Eigenvalues --- 0.38960 0.39029 0.51767 RFO step: Lambda=-5.06305660D-04 EMin= 3.65874893D-03 Quartic linear search produced a step of 0.17014. Iteration 1 RMS(Cart)= 0.00719046 RMS(Int)= 0.00008155 Iteration 2 RMS(Cart)= 0.00005028 RMS(Int)= 0.00006290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85996 -0.00047 -0.00030 -0.00167 -0.00200 2.85796 R2 2.52446 0.00256 -0.00178 0.00621 0.00437 2.52883 R3 2.05325 0.00009 0.00269 -0.00138 0.00130 2.05456 R4 2.92512 -0.00014 -0.00171 0.00077 -0.00092 2.92420 R5 2.06606 0.00038 -0.00445 0.00410 -0.00034 2.06572 R6 2.94218 -0.00008 0.00079 -0.00103 -0.00024 2.94193 R7 2.85996 -0.00047 -0.00030 -0.00167 -0.00199 2.85797 R8 2.92517 -0.00014 -0.00173 0.00077 -0.00094 2.92423 R9 2.06606 0.00038 -0.00445 0.00410 -0.00034 2.06572 R10 2.94216 -0.00008 0.00080 -0.00105 -0.00025 2.94191 R11 2.05326 0.00009 0.00269 -0.00138 0.00130 2.05456 R12 2.07010 0.00065 -0.00342 0.00443 0.00102 2.07112 R13 2.92947 0.00009 -0.00276 0.00519 0.00242 2.93189 R14 2.71335 -0.00504 -0.00264 -0.01307 -0.01572 2.69763 R15 2.07011 0.00065 -0.00342 0.00443 0.00101 2.07112 R16 2.71323 -0.00502 -0.00263 -0.01300 -0.01564 2.69759 R17 2.07460 -0.00015 -0.00158 0.00045 -0.00113 2.07347 R18 2.06940 -0.00053 -0.00302 0.00002 -0.00300 2.06640 R19 2.93676 0.00115 0.00242 0.00264 0.00506 2.94182 R20 2.07460 -0.00015 -0.00158 0.00046 -0.00113 2.07348 R21 2.06939 -0.00053 -0.00301 0.00002 -0.00299 2.06641 R22 2.68713 -0.00398 -0.00579 -0.00936 -0.01510 2.67204 R23 2.68727 -0.00401 -0.00580 -0.00943 -0.01518 2.67208 R24 2.06506 0.00161 -0.00173 0.00662 0.00489 2.06994 R25 2.06815 0.00225 -0.00147 0.00870 0.00723 2.07538 A1 1.99519 -0.00003 -0.00100 0.00278 0.00178 1.99697 A2 2.10727 0.00142 0.00512 0.00587 0.01099 2.11826 A3 2.18073 -0.00140 -0.00412 -0.00865 -0.01277 2.16795 A4 1.90235 -0.00003 0.00017 -0.00154 -0.00136 1.90099 A5 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A6 1.88613 0.00029 0.00234 0.00014 0.00247 1.88860 A7 1.91470 0.00035 -0.00214 0.00406 0.00190 1.91660 A8 1.85710 -0.00084 0.00115 -0.00784 -0.00672 1.85038 A9 1.93884 0.00019 -0.00185 0.00176 -0.00009 1.93875 A10 1.90235 -0.00003 0.00014 -0.00148 -0.00132 1.90103 A11 1.96140 -0.00001 0.00048 0.00273 0.00318 1.96458 A12 1.88608 0.00029 0.00237 0.00011 0.00246 1.88854 A13 1.91460 0.00035 -0.00214 0.00411 0.00196 1.91656 A14 1.85717 -0.00084 0.00115 -0.00788 -0.00676 1.85041 A15 1.93890 0.00019 -0.00185 0.00172 -0.00012 1.93878 A16 1.99519 -0.00003 -0.00100 0.00279 0.00179 1.99698 A17 2.18072 -0.00140 -0.00412 -0.00865 -0.01277 2.16795 A18 2.10728 0.00142 0.00512 0.00586 0.01098 2.11826 A19 1.91447 -0.00037 -0.00700 0.00025 -0.00703 1.90744 A20 1.91066 0.00037 -0.00061 0.00249 0.00186 1.91252 A21 1.98566 0.00005 0.00620 -0.00603 0.00016 1.98582 A22 1.96311 -0.00019 -0.00526 -0.00183 -0.00732 1.95579 A23 1.85554 0.00078 0.00717 0.00756 0.01489 1.87043 A24 1.83401 -0.00065 0.00038 -0.00264 -0.00232 1.83170 A25 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A26 1.91437 -0.00037 -0.00699 0.00030 -0.00696 1.90741 A27 1.98567 0.00005 0.00619 -0.00601 0.00017 1.98584 A28 1.96309 -0.00019 -0.00525 -0.00183 -0.00732 1.95577 A29 1.83406 -0.00065 0.00038 -0.00266 -0.00234 1.83172 A30 1.85560 0.00078 0.00715 0.00753 0.01484 1.87043 A31 1.91551 -0.00020 -0.00181 -0.00209 -0.00390 1.91161 A32 1.90823 -0.00025 0.00029 -0.00367 -0.00337 1.90486 A33 1.90728 0.00017 -0.00184 0.00315 0.00130 1.90858 A34 1.85833 0.00031 0.00088 0.00501 0.00588 1.86421 A35 1.93637 -0.00003 0.00034 -0.00147 -0.00114 1.93523 A36 1.93753 -0.00001 0.00221 -0.00104 0.00116 1.93869 A37 1.90733 0.00017 -0.00184 0.00312 0.00128 1.90860 A38 1.91538 -0.00019 -0.00180 -0.00203 -0.00383 1.91155 A39 1.90828 -0.00025 0.00028 -0.00367 -0.00338 1.90490 A40 1.93637 -0.00003 0.00035 -0.00149 -0.00115 1.93522 A41 1.93755 -0.00001 0.00220 -0.00104 0.00116 1.93871 A42 1.85834 0.00031 0.00088 0.00499 0.00586 1.86419 A43 1.88966 0.00053 -0.00178 0.00364 0.00191 1.89157 A44 1.88962 0.00052 -0.00178 0.00365 0.00192 1.89154 A45 1.88087 0.00033 0.00446 -0.00019 0.00419 1.88506 A46 1.88909 0.00063 0.00280 0.00626 0.00887 1.89795 A47 1.92413 0.00046 0.00148 0.00394 0.00533 1.92946 A48 1.88903 0.00063 0.00281 0.00625 0.00887 1.89791 A49 1.92407 0.00047 0.00150 0.00396 0.00537 1.92944 A50 1.95461 -0.00241 -0.01203 -0.01948 -0.03149 1.92312 D1 -0.99740 0.00044 -0.00132 0.00387 0.00255 -0.99485 D2 -3.12370 0.00003 0.00096 -0.00201 -0.00103 -3.12473 D3 1.01398 -0.00041 0.00135 -0.00612 -0.00476 1.00922 D4 2.14605 0.00042 -0.00096 0.00299 0.00202 2.14807 D5 0.01975 0.00001 0.00131 -0.00288 -0.00155 0.01819 D6 -2.12576 -0.00043 0.00170 -0.00700 -0.00529 -2.13105 D7 -0.00013 0.00000 -0.00008 0.00025 0.00017 0.00003 D8 -3.13922 -0.00003 0.00031 -0.00126 -0.00095 -3.14018 D9 3.13952 0.00003 -0.00046 0.00119 0.00074 3.14026 D10 0.00043 -0.00001 -0.00006 -0.00032 -0.00038 0.00004 D11 3.10955 -0.00043 -0.01065 -0.00464 -0.01517 3.09438 D12 0.94770 -0.00020 0.00157 -0.00418 -0.00262 0.94508 D13 -1.09804 0.00033 -0.00227 0.00123 -0.00106 -1.09910 D14 -1.01928 -0.00024 -0.01134 0.00038 -0.01085 -1.03013 D15 3.10205 0.00000 0.00088 0.00085 0.00170 3.10375 D16 1.05632 0.00053 -0.00296 0.00625 0.00326 1.05958 D17 1.07952 -0.00031 -0.01406 0.00012 -0.01384 1.06568 D18 -1.08234 -0.00008 -0.00184 0.00058 -0.00129 -1.08363 D19 -3.12807 0.00046 -0.00568 0.00599 0.00027 -3.12780 D20 -0.96048 0.00027 -0.00088 0.00545 0.00457 -0.95591 D21 -3.08745 0.00032 0.00106 0.00659 0.00762 -3.07984 D22 1.16347 0.00020 0.00086 0.00383 0.00468 1.16814 D23 1.08039 -0.00006 0.00103 -0.00031 0.00076 1.08115 D24 -1.04658 0.00000 0.00297 0.00082 0.00380 -1.04278 D25 -3.07884 -0.00012 0.00277 -0.00193 0.00086 -3.07798 D26 -3.11966 -0.00004 -0.00189 0.00079 -0.00107 -3.12073 D27 1.03655 0.00001 0.00005 0.00192 0.00198 1.03853 D28 -0.99571 -0.00011 -0.00014 -0.00083 -0.00096 -0.99668 D29 0.99752 -0.00045 0.00143 -0.00420 -0.00277 0.99476 D30 -2.14646 -0.00042 0.00106 -0.00278 -0.00172 -2.14817 D31 3.12372 -0.00003 -0.00086 0.00178 0.00090 3.12462 D32 -0.02026 0.00000 -0.00124 0.00320 0.00195 -0.01831 D33 -1.01391 0.00041 -0.00123 0.00582 0.00458 -1.00933 D34 2.12529 0.00044 -0.00161 0.00724 0.00563 2.13093 D35 -0.94751 0.00020 -0.00157 0.00413 0.00257 -0.94494 D36 -3.10929 0.00043 0.01063 0.00458 0.01509 -3.09420 D37 1.09829 -0.00033 0.00227 -0.00129 0.00099 1.09928 D38 -3.10182 0.00000 -0.00086 -0.00096 -0.00180 -3.10362 D39 1.01958 0.00024 0.01133 -0.00051 0.01072 1.03030 D40 -1.05602 -0.00053 0.00297 -0.00638 -0.00338 -1.05940 D41 1.08249 0.00008 0.00186 -0.00065 0.00124 1.08373 D42 -1.07929 0.00031 0.01405 -0.00020 0.01375 -1.06553 D43 3.12829 -0.00046 0.00569 -0.00608 -0.00035 3.12795 D44 3.08791 -0.00032 -0.00109 -0.00677 -0.00783 3.08008 D45 -1.16298 -0.00020 -0.00089 -0.00403 -0.00490 -1.16788 D46 0.96088 -0.00027 0.00086 -0.00564 -0.00477 0.95611 D47 1.04702 0.00000 -0.00298 -0.00104 -0.00404 1.04299 D48 3.07932 0.00012 -0.00278 0.00170 -0.00111 3.07822 D49 -1.08000 0.00006 -0.00103 0.00009 -0.00098 -1.08098 D50 -1.03607 -0.00001 -0.00007 -0.00216 -0.00223 -1.03830 D51 0.99623 0.00010 0.00013 0.00058 0.00070 0.99692 D52 3.12009 0.00004 0.00189 -0.00103 0.00083 3.12091 D53 -0.00014 0.00000 -0.00001 0.00007 0.00006 -0.00008 D54 2.13275 -0.00033 -0.01346 0.00097 -0.01242 2.12033 D55 -2.13910 0.00012 -0.00726 0.00747 0.00023 -2.13887 D56 -2.13316 0.00034 0.01346 -0.00078 0.01261 -2.12055 D57 -0.00026 0.00000 0.00001 0.00012 0.00013 -0.00013 D58 2.01107 0.00045 0.00621 0.00662 0.01278 2.02385 D59 2.13878 -0.00012 0.00724 -0.00733 -0.00011 2.13867 D60 -2.01152 -0.00045 -0.00621 -0.00643 -0.01259 -2.02410 D61 -0.00019 0.00000 0.00000 0.00007 0.00006 -0.00012 D62 1.84428 0.00019 0.00532 0.00002 0.00535 1.84963 D63 -2.32997 0.00029 0.00492 0.00189 0.00696 -2.32301 D64 -0.24542 0.00013 0.00246 0.00210 0.00450 -0.24091 D65 -1.84405 -0.00018 -0.00531 -0.00010 -0.00542 -1.84947 D66 0.24571 -0.00013 -0.00245 -0.00220 -0.00459 0.24111 D67 2.33028 -0.00029 -0.00491 -0.00202 -0.00708 2.32320 D68 -0.00028 0.00000 0.00000 0.00016 0.00015 -0.00013 D69 2.11399 -0.00015 -0.00326 -0.00127 -0.00452 2.10947 D70 -2.10646 0.00021 -0.00057 0.00335 0.00279 -2.10367 D71 -2.11468 0.00015 0.00327 0.00163 0.00490 -2.10979 D72 -0.00041 0.00000 0.00001 0.00021 0.00022 -0.00019 D73 2.06232 0.00036 0.00271 0.00482 0.00754 2.06986 D74 2.10579 -0.00021 0.00057 -0.00302 -0.00246 2.10333 D75 -2.06312 -0.00036 -0.00268 -0.00444 -0.00714 -2.07026 D76 -0.00039 0.00000 0.00001 0.00017 0.00018 -0.00021 D77 0.40951 -0.00005 -0.00293 -0.00344 -0.00636 0.40316 D78 2.44877 0.00119 0.00395 0.00710 0.01117 2.45994 D79 -1.69111 -0.00109 -0.00819 -0.01046 -0.01871 -1.70982 D80 -0.40964 0.00005 0.00293 0.00349 0.00640 -0.40324 D81 -2.44893 -0.00119 -0.00394 -0.00706 -0.01112 -2.46005 D82 1.69103 0.00109 0.00818 0.01049 0.01873 1.70975 Item Value Threshold Converged? Maximum Force 0.005039 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029385 0.001800 NO RMS Displacement 0.007204 0.001200 NO Predicted change in Energy=-3.563987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622130 0.669239 1.486581 2 6 0 -0.729142 1.294359 0.113615 3 6 0 -0.729272 -1.294254 0.113781 4 6 0 -0.622221 -0.668962 1.486669 5 1 0 -0.553425 1.280634 2.382982 6 1 0 -0.553637 -1.280244 2.383159 7 6 0 0.433651 0.775696 -0.765823 8 1 0 0.334445 1.187276 -1.776738 9 6 0 0.433539 -0.775793 -0.765784 10 1 0 0.334139 -1.187392 -1.776674 11 1 0 -0.709514 -2.386679 0.147758 12 1 0 -0.709348 2.386787 0.147458 13 6 0 -2.036977 -0.778319 -0.555032 14 1 0 -2.104784 -1.169520 -1.577914 15 1 0 -2.898529 -1.171457 -0.008313 16 6 0 -2.036849 0.778425 -0.555230 17 1 0 -2.104397 1.169363 -1.578231 18 1 0 -2.898445 1.171861 -0.008793 19 8 0 1.726738 1.143844 -0.286010 20 8 0 1.726604 -1.144129 -0.286124 21 6 0 2.334244 -0.000191 0.280964 22 1 0 3.397835 -0.000265 0.019041 23 1 0 2.212733 -0.000248 1.372465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512369 0.000000 3 C 2.398199 2.588613 0.000000 4 C 1.338201 2.398195 1.512372 0.000000 5 H 1.087226 2.276201 3.436603 2.146866 0.000000 6 H 2.146864 3.436598 2.276207 1.087227 2.560877 7 C 2.489845 1.547420 2.531953 2.876738 3.338301 8 H 3.439861 2.171663 3.295990 3.874359 4.254444 9 C 2.876752 2.531935 1.547438 2.489897 3.888151 10 H 3.874321 3.295883 2.171655 3.439884 4.917485 11 H 3.337472 3.681249 1.093132 2.179645 4.297648 12 H 2.179640 1.093132 3.681249 3.337466 2.499091 13 C 2.874960 2.540376 1.556790 2.486370 3.882285 14 H 3.869163 3.290040 2.183902 3.440962 4.909039 15 H 3.287074 3.286541 2.176158 2.769305 4.150970 16 C 2.486431 1.556804 2.540341 2.874970 3.329542 17 H 3.440976 2.183872 3.289877 3.869096 4.255480 18 H 2.769545 2.176204 3.286648 3.287283 3.351348 19 O 2.980690 2.492730 3.483696 3.456337 3.513029 20 O 3.456492 3.483777 2.492747 2.980865 4.266396 21 C 3.262177 3.329895 3.329817 3.262156 3.794420 22 H 4.331516 4.326307 4.326245 4.331505 4.779265 23 H 2.915079 3.451860 3.451685 2.914993 3.211454 6 7 8 9 10 6 H 0.000000 7 C 3.888150 0.000000 8 H 4.917528 1.095988 0.000000 9 C 3.338386 1.551489 2.210314 0.000000 10 H 4.254524 2.210303 2.374669 1.095990 0.000000 11 H 2.499102 3.484548 4.191264 2.176255 2.496185 12 H 4.297641 2.176268 2.496168 3.484553 4.191170 13 C 3.329443 2.926328 3.313574 2.479490 2.698508 14 H 4.255398 3.299547 3.397626 2.694004 2.447074 15 H 3.351043 3.933020 4.375279 3.439911 3.684765 16 C 3.882288 2.479461 2.698569 2.926216 3.313298 17 H 4.908976 2.693821 2.446973 3.299215 3.397078 18 H 4.151189 3.439899 3.684758 3.933002 4.375051 19 O 4.266236 1.427525 2.040254 2.363801 3.097753 20 O 3.513274 2.363803 3.097658 1.427503 2.040238 21 C 3.794418 2.304348 3.105384 2.304327 3.105438 22 H 4.779281 3.162991 3.744253 3.162981 3.744342 23 H 3.211338 2.887818 3.854304 2.887752 3.854284 11 12 13 14 15 11 H 0.000000 12 H 4.773466 0.000000 13 C 2.200658 3.503425 0.000000 14 H 2.531047 4.191834 1.097235 0.000000 15 H 2.508567 4.180655 1.093494 1.758886 0.000000 16 C 3.503412 2.200649 1.556744 2.201134 2.200829 17 H 4.191680 2.531064 2.201124 2.338884 2.928263 18 H 4.180805 2.508507 2.200841 2.928157 2.343318 19 O 4.311389 2.768991 4.234694 4.658458 5.179848 20 O 2.768909 4.311522 3.790867 4.043378 4.633549 21 C 3.870082 3.870263 4.517958 4.952548 5.370052 22 H 4.752038 4.752205 5.520155 5.847755 6.404423 23 H 3.966673 3.967006 4.730822 5.358441 5.422479 16 17 18 19 20 16 C 0.000000 17 H 1.097236 0.000000 18 H 1.093496 1.758879 0.000000 19 O 3.790857 4.043277 4.633568 0.000000 20 O 4.234644 4.658150 5.179942 2.287973 0.000000 21 C 4.517955 4.952374 5.370167 1.413980 1.414005 22 H 5.520139 5.847553 6.404513 2.048074 2.048063 23 H 4.730886 5.358378 5.422716 2.072601 2.072607 21 22 23 21 C 0.000000 22 H 1.095367 0.000000 23 H 1.098243 1.798950 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629863 0.669231 1.480642 2 6 0 -0.728924 1.294323 0.107068 3 6 0 -0.728880 -1.294290 0.107273 4 6 0 -0.629864 -0.668970 1.480751 5 1 0 -0.566417 1.280644 2.377419 6 1 0 -0.566457 -1.280233 2.377634 7 6 0 0.439002 0.775725 -0.765580 8 1 0 0.345654 1.187284 -1.777062 9 6 0 0.438994 -0.775763 -0.765518 10 1 0 0.345507 -1.187385 -1.776963 11 1 0 -0.709248 -2.386713 0.141381 12 1 0 -0.709401 2.386753 0.141008 13 6 0 -2.032706 -0.778452 -0.569147 14 1 0 -2.094533 -1.169674 -1.592401 15 1 0 -2.897399 -1.171641 -0.027446 16 6 0 -2.032681 0.778291 -0.569369 17 1 0 -2.094302 1.169210 -1.592752 18 1 0 -2.897469 1.171677 -0.027962 19 8 0 1.729250 1.143968 -0.278255 20 8 0 1.729271 -1.144005 -0.278335 21 6 0 2.333523 -0.000018 0.292262 22 1 0 3.398621 -0.000024 0.036534 23 1 0 2.205662 -0.000066 1.383037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387862 1.1641823 1.0614397 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1292307703 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000126 -0.000001 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670205 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158309 0.001026212 -0.000226659 2 6 -0.000290161 -0.000620051 0.000756649 3 6 -0.000284639 0.000619293 0.000756945 4 6 -0.000149679 -0.001026952 -0.000226552 5 1 0.000025441 -0.000408953 -0.000180660 6 1 0.000028594 0.000408626 -0.000181502 7 6 0.001298012 0.001184690 0.000413206 8 1 0.000099955 0.000151745 -0.000571039 9 6 0.001282486 -0.001186055 0.000408545 10 1 0.000100890 -0.000152285 -0.000569895 11 1 0.000007209 -0.000482372 0.000035990 12 1 0.000010272 0.000482505 0.000034993 13 6 0.000021504 0.000313337 -0.000027121 14 1 -0.000016014 0.000056861 -0.000165079 15 1 -0.000459167 0.000082626 0.000173268 16 6 0.000022955 -0.000310068 -0.000028394 17 1 -0.000017812 -0.000056787 -0.000164810 18 1 -0.000456738 -0.000083224 0.000175304 19 8 -0.001064062 -0.000980310 -0.000141069 20 8 -0.001056020 0.000988986 -0.000133879 21 6 0.000236768 -0.000010453 -0.000780139 22 1 0.000705969 0.000001604 -0.000118837 23 1 0.000112545 0.000001025 0.000760734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298012 RMS 0.000526762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837804 RMS 0.000254225 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.77D-04 DEPred=-3.56D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 8.4853D-01 2.5780D-01 Trust test= 1.06D+00 RLast= 8.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01268 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08303 Eigenvalues --- 0.08388 0.08822 0.09073 0.09864 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14951 0.16000 Eigenvalues --- 0.16847 0.18518 0.20505 0.23413 0.24225 Eigenvalues --- 0.25538 0.25597 0.27290 0.27647 0.28067 Eigenvalues --- 0.30090 0.32563 0.32904 0.33018 0.33090 Eigenvalues --- 0.33182 0.33195 0.33356 0.33379 0.33847 Eigenvalues --- 0.34069 0.35488 0.35894 0.36215 0.36482 Eigenvalues --- 0.37859 0.39041 0.51515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20718799D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07362 -0.07362 Iteration 1 RMS(Cart)= 0.00578124 RMS(Int)= 0.00002446 Iteration 2 RMS(Cart)= 0.00002897 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85796 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R2 2.52883 0.00035 0.00032 0.00049 0.00081 2.52965 R3 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R4 2.92420 0.00084 -0.00007 0.00328 0.00321 2.92741 R5 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R6 2.94193 0.00045 -0.00002 0.00164 0.00163 2.94356 R7 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R8 2.92423 0.00083 -0.00007 0.00325 0.00318 2.92741 R9 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R10 2.94191 0.00045 -0.00002 0.00167 0.00165 2.94356 R11 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R12 2.07112 0.00057 0.00007 0.00160 0.00168 2.07279 R13 2.93189 0.00063 0.00018 0.00269 0.00286 2.93475 R14 2.69763 -0.00072 -0.00116 -0.00204 -0.00320 2.69443 R15 2.07112 0.00057 0.00007 0.00160 0.00167 2.07279 R16 2.69759 -0.00072 -0.00115 -0.00202 -0.00318 2.69441 R17 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R18 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R19 2.94182 -0.00027 0.00037 -0.00131 -0.00094 2.94088 R20 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R21 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 R22 2.67204 -0.00006 -0.00111 -0.00044 -0.00155 2.67049 R23 2.67208 -0.00006 -0.00112 -0.00046 -0.00158 2.67051 R24 2.06994 0.00071 0.00036 0.00208 0.00244 2.07238 R25 2.07538 0.00075 0.00053 0.00219 0.00272 2.07810 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.11826 0.00021 0.00081 0.00181 0.00262 2.12087 A3 2.16795 -0.00028 -0.00094 -0.00190 -0.00284 2.16511 A4 1.90099 0.00010 -0.00010 0.00043 0.00033 1.90132 A5 1.96458 0.00001 0.00024 -0.00036 -0.00013 1.96446 A6 1.88860 -0.00017 0.00018 -0.00059 -0.00041 1.88819 A7 1.91660 -0.00010 0.00014 -0.00035 -0.00021 1.91639 A8 1.85038 0.00011 -0.00049 0.00116 0.00066 1.85105 A9 1.93875 0.00006 -0.00001 -0.00019 -0.00020 1.93855 A10 1.90103 0.00010 -0.00010 0.00040 0.00030 1.90133 A11 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A12 1.88854 -0.00017 0.00018 -0.00055 -0.00037 1.88817 A13 1.91656 -0.00010 0.00014 -0.00033 -0.00018 1.91637 A14 1.85041 0.00011 -0.00050 0.00114 0.00064 1.85105 A15 1.93878 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A16 1.99698 0.00007 0.00013 0.00009 0.00023 1.99720 A17 2.16795 -0.00028 -0.00094 -0.00190 -0.00284 2.16511 A18 2.11826 0.00021 0.00081 0.00180 0.00261 2.12087 A19 1.90744 0.00001 -0.00052 0.00030 -0.00023 1.90722 A20 1.91252 -0.00016 0.00014 -0.00095 -0.00082 1.91170 A21 1.98582 0.00044 0.00001 0.00318 0.00320 1.98902 A22 1.95579 0.00007 -0.00054 -0.00084 -0.00137 1.95441 A23 1.87043 -0.00010 0.00110 -0.00094 0.00016 1.87059 A24 1.83170 -0.00025 -0.00017 -0.00078 -0.00096 1.83074 A25 1.91252 -0.00016 0.00014 -0.00096 -0.00083 1.91170 A26 1.90741 0.00001 -0.00051 0.00031 -0.00021 1.90720 A27 1.98584 0.00043 0.00001 0.00318 0.00320 1.98904 A28 1.95577 0.00007 -0.00054 -0.00082 -0.00135 1.95442 A29 1.83172 -0.00026 -0.00017 -0.00079 -0.00098 1.83074 A30 1.87043 -0.00010 0.00109 -0.00094 0.00016 1.87059 A31 1.91161 0.00001 -0.00029 0.00043 0.00015 1.91175 A32 1.90486 0.00016 -0.00025 0.00209 0.00184 1.90670 A33 1.90858 0.00005 0.00010 -0.00002 0.00007 1.90865 A34 1.86421 0.00004 0.00043 0.00049 0.00092 1.86513 A35 1.93523 -0.00003 -0.00008 -0.00096 -0.00104 1.93419 A36 1.93869 -0.00022 0.00009 -0.00195 -0.00186 1.93683 A37 1.90860 0.00005 0.00009 -0.00005 0.00005 1.90865 A38 1.91155 0.00001 -0.00028 0.00046 0.00018 1.91173 A39 1.90490 0.00016 -0.00025 0.00206 0.00182 1.90672 A40 1.93522 -0.00003 -0.00008 -0.00094 -0.00102 1.93420 A41 1.93871 -0.00022 0.00009 -0.00196 -0.00187 1.93683 A42 1.86419 0.00004 0.00043 0.00050 0.00093 1.86512 A43 1.89157 0.00062 0.00014 0.00439 0.00450 1.89607 A44 1.89154 0.00062 0.00014 0.00441 0.00452 1.89606 A45 1.88506 -0.00062 0.00031 -0.00110 -0.00083 1.88423 A46 1.89795 0.00027 0.00065 0.00132 0.00197 1.89993 A47 1.92946 0.00011 0.00039 0.00007 0.00047 1.92993 A48 1.89791 0.00027 0.00065 0.00135 0.00200 1.89991 A49 1.92944 0.00011 0.00040 0.00009 0.00049 1.92993 A50 1.92312 -0.00013 -0.00232 -0.00166 -0.00398 1.91914 D1 -0.99485 -0.00008 0.00019 -0.00078 -0.00059 -0.99544 D2 -3.12473 -0.00003 -0.00008 -0.00040 -0.00048 -3.12520 D3 1.00922 0.00001 -0.00035 0.00050 0.00015 1.00936 D4 2.14807 -0.00007 0.00015 -0.00217 -0.00202 2.14605 D5 0.01819 -0.00002 -0.00011 -0.00179 -0.00190 0.01629 D6 -2.13105 0.00002 -0.00039 -0.00089 -0.00128 -2.13233 D7 0.00003 0.00000 0.00001 -0.00010 -0.00009 -0.00006 D8 -3.14018 0.00001 -0.00007 -0.00145 -0.00152 3.14149 D9 3.14026 -0.00001 0.00005 0.00133 0.00138 -3.14155 D10 0.00004 0.00000 -0.00003 -0.00002 -0.00005 0.00000 D11 3.09438 -0.00006 -0.00112 -0.00124 -0.00236 3.09202 D12 0.94508 -0.00005 -0.00019 0.00023 0.00003 0.94511 D13 -1.09910 0.00010 -0.00008 -0.00014 -0.00021 -1.09931 D14 -1.03013 -0.00005 -0.00080 -0.00163 -0.00243 -1.03256 D15 3.10375 -0.00004 0.00013 -0.00016 -0.00004 3.10371 D16 1.05958 0.00012 0.00024 -0.00053 -0.00028 1.05930 D17 1.06568 0.00003 -0.00102 -0.00137 -0.00239 1.06329 D18 -1.08363 0.00004 -0.00010 0.00010 0.00000 -1.08363 D19 -3.12780 0.00019 0.00002 -0.00027 -0.00024 -3.12804 D20 -0.95591 0.00001 0.00034 -0.00032 0.00001 -0.95590 D21 -3.07984 0.00001 0.00056 0.00057 0.00113 -3.07871 D22 1.16814 -0.00012 0.00034 -0.00147 -0.00112 1.16702 D23 1.08115 0.00010 0.00006 0.00048 0.00054 1.08169 D24 -1.04278 0.00010 0.00028 0.00138 0.00166 -1.04112 D25 -3.07798 -0.00004 0.00006 -0.00066 -0.00060 -3.07858 D26 -3.12073 0.00008 -0.00008 0.00066 0.00058 -3.12015 D27 1.03853 0.00008 0.00015 0.00155 0.00170 1.04023 D28 -0.99668 -0.00006 -0.00007 -0.00048 -0.00056 -0.99723 D29 0.99476 0.00008 -0.00020 0.00095 0.00075 0.99551 D30 -2.14817 0.00007 -0.00013 0.00225 0.00213 -2.14604 D31 3.12462 0.00003 0.00007 0.00058 0.00064 3.12526 D32 -0.01831 0.00002 0.00014 0.00188 0.00202 -0.01629 D33 -1.00933 -0.00001 0.00034 -0.00031 0.00002 -1.00930 D34 2.13093 -0.00002 0.00041 0.00099 0.00140 2.13233 D35 -0.94494 0.00005 0.00019 -0.00027 -0.00008 -0.94502 D36 -3.09420 0.00006 0.00111 0.00117 0.00228 -3.09193 D37 1.09928 -0.00010 0.00007 0.00006 0.00013 1.09941 D38 -3.10362 0.00004 -0.00013 0.00013 0.00000 -3.10362 D39 1.03030 0.00005 0.00079 0.00157 0.00236 1.03266 D40 -1.05940 -0.00012 -0.00025 0.00046 0.00021 -1.05919 D41 1.08373 -0.00004 0.00009 -0.00012 -0.00002 1.08371 D42 -1.06553 -0.00003 0.00101 0.00132 0.00234 -1.06320 D43 3.12795 -0.00020 -0.00003 0.00022 0.00018 3.12813 D44 3.08008 -0.00001 -0.00058 -0.00068 -0.00126 3.07882 D45 -1.16788 0.00012 -0.00036 0.00134 0.00098 -1.16690 D46 0.95611 -0.00001 -0.00035 0.00024 -0.00011 0.95600 D47 1.04299 -0.00010 -0.00030 -0.00146 -0.00176 1.04123 D48 3.07822 0.00004 -0.00008 0.00056 0.00048 3.07870 D49 -1.08098 -0.00010 -0.00007 -0.00054 -0.00061 -1.08159 D50 -1.03830 -0.00008 -0.00016 -0.00165 -0.00181 -1.04012 D51 0.99692 0.00006 0.00005 0.00038 0.00043 0.99735 D52 3.12091 -0.00008 0.00006 -0.00073 -0.00067 3.12025 D53 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D54 2.12033 -0.00005 -0.00091 -0.00081 -0.00172 2.11861 D55 -2.13887 -0.00028 0.00002 -0.00279 -0.00277 -2.14164 D56 -2.12055 0.00005 0.00093 0.00085 0.00177 -2.11877 D57 -0.00013 0.00000 0.00001 0.00003 0.00004 -0.00009 D58 2.02385 -0.00023 0.00094 -0.00195 -0.00101 2.02284 D59 2.13867 0.00028 -0.00001 0.00282 0.00282 2.14148 D60 -2.02410 0.00023 -0.00093 0.00201 0.00108 -2.02302 D61 -0.00012 0.00000 0.00000 0.00003 0.00004 -0.00009 D62 1.84963 -0.00004 0.00039 0.00752 0.00792 1.85755 D63 -2.32301 0.00017 0.00051 0.00923 0.00975 -2.31326 D64 -0.24091 0.00007 0.00033 0.00742 0.00776 -0.23315 D65 -1.84947 0.00004 -0.00040 -0.00754 -0.00794 -1.85741 D66 0.24111 -0.00007 -0.00034 -0.00747 -0.00782 0.23329 D67 2.32320 -0.00017 -0.00052 -0.00926 -0.00979 2.31341 D68 -0.00013 0.00000 0.00001 0.00003 0.00005 -0.00008 D69 2.10947 0.00002 -0.00033 -0.00002 -0.00035 2.10912 D70 -2.10367 -0.00009 0.00021 -0.00126 -0.00106 -2.10472 D71 -2.10979 -0.00002 0.00036 0.00012 0.00048 -2.10930 D72 -0.00019 0.00000 0.00002 0.00007 0.00009 -0.00010 D73 2.06986 -0.00011 0.00055 -0.00118 -0.00062 2.06924 D74 2.10333 0.00009 -0.00018 0.00139 0.00120 2.10454 D75 -2.07026 0.00011 -0.00053 0.00133 0.00081 -2.06945 D76 -0.00021 0.00000 0.00001 0.00009 0.00010 -0.00010 D77 0.40316 -0.00028 -0.00047 -0.01315 -0.01361 0.38954 D78 2.45994 -0.00016 0.00082 -0.01144 -0.01061 2.44933 D79 -1.70982 -0.00009 -0.00138 -0.01260 -0.01397 -1.72379 D80 -0.40324 0.00028 0.00047 0.01317 0.01363 -0.38960 D81 -2.46005 0.00016 -0.00082 0.01147 0.01065 -2.44940 D82 1.70975 0.00009 0.00138 0.01261 0.01398 1.72373 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.045661 0.001800 NO RMS Displacement 0.005781 0.001200 NO Predicted change in Energy=-3.092801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628380 0.669453 1.487944 2 6 0 -0.731613 1.294481 0.115718 3 6 0 -0.731750 -1.294382 0.115892 4 6 0 -0.628409 -0.669179 1.488030 5 1 0 -0.560718 1.278045 2.385796 6 1 0 -0.560771 -1.277656 2.385963 7 6 0 0.435183 0.776429 -0.761767 8 1 0 0.336810 1.186934 -1.774162 9 6 0 0.435067 -0.776575 -0.761712 10 1 0 0.336540 -1.187141 -1.774067 11 1 0 -0.712634 -2.387453 0.150381 12 1 0 -0.712400 2.387554 0.150060 13 6 0 -2.038560 -0.778051 -0.556394 14 1 0 -2.103508 -1.168213 -1.579999 15 1 0 -2.903048 -1.169481 -0.012110 16 6 0 -2.038444 0.778196 -0.556560 17 1 0 -2.103227 1.168155 -1.580254 18 1 0 -2.902929 1.169876 -0.012452 19 8 0 1.727106 1.142823 -0.282517 20 8 0 1.726971 -1.143128 -0.282555 21 6 0 2.342547 -0.000192 0.275851 22 1 0 3.404532 -0.000260 0.002276 23 1 0 2.236896 -0.000203 1.370447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511396 0.000000 3 C 2.397887 2.588863 0.000000 4 C 1.338631 2.397884 1.511398 0.000000 5 H 1.086785 2.276561 3.434982 2.145284 0.000000 6 H 2.145284 3.434980 2.276562 1.086785 2.555701 7 C 2.490745 1.549119 2.533826 2.877950 3.339250 8 H 3.441034 2.173647 3.297128 3.875397 4.256654 9 C 2.877998 2.533831 1.549121 2.490755 3.888427 10 H 3.875400 3.297072 2.173635 3.441031 4.917995 11 H 3.337791 3.682146 1.093782 2.179190 4.296049 12 H 2.179190 1.093782 3.682146 3.337789 2.500507 13 C 2.874577 2.540715 1.557664 2.485971 3.881756 14 H 3.868500 3.289744 2.184876 3.440604 4.908351 15 H 3.287241 3.286728 2.178651 2.770326 4.150524 16 C 2.485981 1.557664 2.540713 2.874621 3.330313 17 H 3.440598 2.184859 3.289673 3.868495 4.256873 18 H 2.770412 2.178662 3.286801 3.287402 3.353990 19 O 2.984448 2.495374 3.484921 3.459283 3.517431 20 O 3.459450 3.484995 2.495385 2.984529 4.267984 21 C 3.277804 3.339503 3.339434 3.277728 3.809817 22 H 4.349725 4.335542 4.335492 4.349659 4.799838 23 H 2.944835 3.473124 3.472991 2.944712 3.239057 6 7 8 9 10 6 H 0.000000 7 C 3.888366 0.000000 8 H 4.917976 1.096875 0.000000 9 C 3.339256 1.553004 2.211352 0.000000 10 H 4.256666 2.211354 2.374075 1.096875 0.000000 11 H 2.500508 3.487069 4.193023 2.178086 2.499002 12 H 4.296048 2.178096 2.498992 3.487080 4.192969 13 C 3.330305 2.928820 3.314590 2.482134 2.700218 14 H 4.256861 3.300922 3.396994 2.695800 2.447826 15 H 3.353911 3.936031 4.376551 3.443732 3.687781 16 C 3.881815 2.482125 2.700269 2.928764 3.314426 17 H 4.908364 2.695718 2.447802 3.300746 3.396681 18 H 4.150725 3.443729 3.687794 3.936024 4.376412 19 O 4.267773 1.425830 2.039577 2.362855 3.096309 20 O 3.517506 2.362850 3.096228 1.425822 2.039570 21 C 3.809690 2.306042 3.103998 2.306033 3.104042 22 H 4.799722 3.162917 3.738460 3.162921 3.738537 23 H 3.238842 2.897527 3.861111 2.897489 3.861107 11 12 13 14 15 11 H 0.000000 12 H 4.775008 0.000000 13 C 2.201769 3.504117 0.000000 14 H 2.532842 4.191869 1.097366 0.000000 15 H 2.511528 4.180639 1.093984 1.759983 0.000000 16 C 3.504123 2.201758 1.556247 2.200039 2.199412 17 H 4.191801 2.532849 2.200043 2.336368 2.926317 18 H 4.180730 2.511488 2.199415 2.926250 2.339357 19 O 4.313071 2.772665 4.236155 4.658106 5.182490 20 O 2.772625 4.313166 3.793085 4.044324 4.637986 21 C 3.879290 3.879414 4.526786 4.957404 5.382046 22 H 4.761479 4.761579 5.526692 5.848608 6.415049 23 H 3.985882 3.986110 4.753660 5.376661 5.449560 16 17 18 19 20 16 C 0.000000 17 H 1.097367 0.000000 18 H 1.093984 1.759980 0.000000 19 O 3.793076 4.044282 4.637984 0.000000 20 O 4.236144 4.657947 5.182559 2.285950 0.000000 21 C 4.526796 4.957325 5.382119 1.413161 1.413171 22 H 5.526689 5.848505 6.415100 2.049757 2.049753 23 H 4.753714 5.376650 5.449706 2.073326 2.073334 21 22 23 21 C 0.000000 22 H 1.096657 0.000000 23 H 1.099683 1.798685 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636822 0.669414 1.480424 2 6 0 -0.731006 1.294437 0.107545 3 6 0 -0.730937 -1.294426 0.107714 4 6 0 -0.636744 -0.669217 1.480508 5 1 0 -0.575160 1.278010 2.378705 6 1 0 -0.575010 -1.277691 2.378868 7 6 0 0.441621 0.776480 -0.762189 8 1 0 0.349928 1.186979 -1.775212 9 6 0 0.441630 -0.776524 -0.762137 10 1 0 0.349847 -1.187096 -1.775123 11 1 0 -0.711963 -2.387496 0.142327 12 1 0 -0.712109 2.387512 0.142014 13 6 0 -2.033304 -0.778198 -0.573218 14 1 0 -2.091434 -1.168364 -1.597232 15 1 0 -2.901349 -1.169698 -0.034677 16 6 0 -2.033312 0.778049 -0.573382 17 1 0 -2.091339 1.168004 -1.597482 18 1 0 -2.901416 1.169659 -0.035015 19 8 0 1.730311 1.142976 -0.274385 20 8 0 1.730358 -1.142974 -0.274427 21 6 0 2.342128 0.000010 0.288049 22 1 0 3.405904 0.000027 0.021518 23 1 0 2.229224 -0.000011 1.381920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400976 1.1612074 1.0588921 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8120223987 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000672 -0.000005 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700889 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133398 0.000141923 -0.000074206 2 6 -0.000096173 0.000002685 0.000340679 3 6 -0.000091618 -0.000003015 0.000341115 4 6 0.000127762 -0.000142298 -0.000073457 5 1 -0.000002182 -0.000024563 -0.000076270 6 1 -0.000003444 0.000024616 -0.000076416 7 6 0.000250386 0.000266026 -0.000242940 8 1 0.000013413 0.000033838 -0.000067727 9 6 0.000246482 -0.000264642 -0.000244646 10 1 0.000014923 -0.000033292 -0.000067863 11 1 -0.000005446 -0.000090360 -0.000029079 12 1 -0.000003936 0.000090386 -0.000029090 13 6 0.000250698 0.000136017 -0.000056826 14 1 -0.000037675 -0.000047442 -0.000024182 15 1 -0.000018952 -0.000070509 0.000043802 16 6 0.000250372 -0.000135335 -0.000057416 17 1 -0.000038742 0.000046416 -0.000024177 18 1 -0.000018676 0.000070329 0.000044353 19 8 -0.000526603 0.000194883 0.000159982 20 8 -0.000523160 -0.000192018 0.000163367 21 6 0.000249399 -0.000003966 0.000263540 22 1 -0.000059545 0.000000283 -0.000269956 23 1 -0.000110681 0.000000040 0.000057412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526603 RMS 0.000163967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385426 RMS 0.000088049 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-05 DEPred=-3.09D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 8.4853D-01 1.2614D-01 Trust test= 9.92D-01 RLast= 4.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01044 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04609 0.04834 0.04886 Eigenvalues --- 0.04944 0.05005 0.05548 0.06534 0.06854 Eigenvalues --- 0.07467 0.07565 0.07737 0.07813 0.08225 Eigenvalues --- 0.08376 0.08839 0.09666 0.10131 0.10209 Eigenvalues --- 0.11744 0.12147 0.12400 0.15084 0.16000 Eigenvalues --- 0.16866 0.18519 0.21755 0.23578 0.24234 Eigenvalues --- 0.25355 0.25539 0.27285 0.28069 0.28770 Eigenvalues --- 0.29826 0.32488 0.32904 0.33018 0.33086 Eigenvalues --- 0.33192 0.33195 0.33347 0.33379 0.33763 Eigenvalues --- 0.33933 0.34895 0.35914 0.36215 0.36248 Eigenvalues --- 0.37241 0.39068 0.51347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.99570392D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98649 0.03297 -0.01946 Iteration 1 RMS(Cart)= 0.00126997 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05346 R4 2.92741 -0.00010 -0.00006 0.00026 0.00020 2.92761 R5 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R6 2.94356 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R7 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R8 2.92741 -0.00010 -0.00006 0.00026 0.00019 2.92761 R9 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R10 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R11 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R13 2.93475 0.00025 0.00001 0.00176 0.00177 2.93652 R14 2.69443 -0.00039 -0.00026 -0.00112 -0.00139 2.69304 R15 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R16 2.69441 -0.00038 -0.00026 -0.00111 -0.00138 2.69304 R17 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R18 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R19 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R20 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R21 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06758 R22 2.67049 0.00021 -0.00027 0.00043 0.00016 2.67064 R23 2.67051 0.00021 -0.00027 0.00042 0.00014 2.67065 R24 2.07238 0.00001 0.00006 0.00025 0.00031 2.07269 R25 2.07810 0.00007 0.00010 0.00041 0.00052 2.07862 A1 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A2 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12109 A3 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A4 1.90132 -0.00006 -0.00003 -0.00084 -0.00087 1.90046 A5 1.96446 0.00001 0.00006 0.00027 0.00034 1.96479 A6 1.88819 0.00005 0.00005 0.00071 0.00076 1.88895 A7 1.91639 0.00001 0.00004 -0.00011 -0.00007 1.91632 A8 1.85105 -0.00005 -0.00014 -0.00005 -0.00019 1.85085 A9 1.93855 0.00003 0.00000 -0.00001 -0.00001 1.93854 A10 1.90133 -0.00006 -0.00003 -0.00083 -0.00086 1.90047 A11 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A12 1.88817 0.00005 0.00005 0.00071 0.00076 1.88893 A13 1.91637 0.00002 0.00004 -0.00009 -0.00005 1.91632 A14 1.85105 -0.00005 -0.00014 -0.00006 -0.00020 1.85085 A15 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A16 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A17 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A18 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12109 A19 1.90722 0.00009 -0.00013 0.00092 0.00079 1.90800 A20 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A21 1.98902 -0.00024 -0.00004 -0.00205 -0.00209 1.98692 A22 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A23 1.87059 0.00008 0.00029 0.00066 0.00095 1.87154 A24 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A25 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91151 A26 1.90720 0.00010 -0.00013 0.00093 0.00080 1.90799 A27 1.98904 -0.00024 -0.00004 -0.00205 -0.00209 1.98695 A28 1.95442 -0.00002 -0.00012 0.00061 0.00049 1.95490 A29 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A30 1.87059 0.00008 0.00029 0.00065 0.00094 1.87153 A31 1.91175 0.00000 -0.00008 0.00023 0.00015 1.91190 A32 1.90670 -0.00006 -0.00009 -0.00030 -0.00039 1.90631 A33 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A34 1.86513 -0.00001 0.00010 -0.00027 -0.00016 1.86496 A35 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A36 1.93683 0.00000 0.00005 -0.00010 -0.00006 1.93677 A37 1.90865 0.00003 0.00002 0.00021 0.00023 1.90889 A38 1.91173 0.00000 -0.00008 0.00024 0.00016 1.91189 A39 1.90672 -0.00006 -0.00009 -0.00030 -0.00039 1.90632 A40 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A41 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A42 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A43 1.89607 -0.00012 -0.00002 0.00093 0.00091 1.89698 A44 1.89606 -0.00012 -0.00002 0.00094 0.00091 1.89697 A45 1.88423 0.00009 0.00009 0.00054 0.00062 1.88485 A46 1.89993 -0.00009 0.00015 -0.00087 -0.00072 1.89921 A47 1.92993 -0.00005 0.00010 -0.00014 -0.00004 1.92988 A48 1.89991 -0.00009 0.00015 -0.00086 -0.00071 1.89920 A49 1.92993 -0.00005 0.00010 -0.00013 -0.00004 1.92989 A50 1.91914 0.00019 -0.00056 0.00142 0.00086 1.92000 D1 -0.99544 -0.00003 0.00006 -0.00083 -0.00078 -0.99622 D2 -3.12520 -0.00002 -0.00001 -0.00029 -0.00030 -3.12550 D3 1.00936 -0.00010 -0.00009 -0.00096 -0.00105 1.00831 D4 2.14605 0.00000 0.00007 -0.00079 -0.00072 2.14533 D5 0.01629 0.00002 0.00000 -0.00024 -0.00025 0.01604 D6 -2.13233 -0.00006 -0.00009 -0.00091 -0.00100 -2.13333 D7 -0.00006 0.00000 0.00000 0.00005 0.00006 0.00000 D8 3.14149 0.00004 0.00000 0.00004 0.00004 3.14153 D9 -3.14155 -0.00004 0.00000 0.00001 0.00000 -3.14155 D10 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 D11 3.09202 0.00004 -0.00026 0.00168 0.00141 3.09344 D12 0.94511 0.00001 -0.00005 0.00047 0.00041 0.94552 D13 -1.09931 0.00005 -0.00002 0.00183 0.00181 -1.09750 D14 -1.03256 0.00003 -0.00018 0.00139 0.00121 -1.03134 D15 3.10371 0.00000 0.00003 0.00018 0.00021 3.10392 D16 1.05930 0.00004 0.00007 0.00154 0.00161 1.06091 D17 1.06329 0.00004 -0.00024 0.00129 0.00106 1.06435 D18 -1.08363 0.00001 -0.00003 0.00008 0.00006 -1.08357 D19 -3.12804 0.00005 0.00001 0.00144 0.00145 -3.12659 D20 -0.95590 0.00009 0.00009 0.00082 0.00091 -0.95499 D21 -3.07871 0.00004 0.00013 0.00027 0.00041 -3.07830 D22 1.16702 0.00008 0.00011 0.00063 0.00073 1.16775 D23 1.08169 0.00002 0.00001 0.00016 0.00017 1.08186 D24 -1.04112 -0.00004 0.00005 -0.00038 -0.00033 -1.04145 D25 -3.07858 0.00000 0.00002 -0.00003 0.00000 -3.07858 D26 -3.12015 0.00002 -0.00003 0.00000 -0.00003 -3.12018 D27 1.04023 -0.00004 0.00002 -0.00055 -0.00053 1.03969 D28 -0.99723 0.00000 -0.00001 -0.00019 -0.00020 -0.99744 D29 0.99551 0.00003 -0.00006 0.00077 0.00070 0.99621 D30 -2.14604 0.00000 -0.00006 0.00078 0.00072 -2.14533 D31 3.12526 0.00001 0.00001 0.00024 0.00025 3.12551 D32 -0.01629 -0.00002 0.00001 0.00026 0.00027 -0.01603 D33 -1.00930 0.00010 0.00009 0.00090 0.00099 -1.00831 D34 2.13233 0.00006 0.00009 0.00091 0.00100 2.13333 D35 -0.94502 -0.00001 0.00005 -0.00050 -0.00045 -0.94547 D36 -3.09193 -0.00004 0.00026 -0.00172 -0.00146 -3.09338 D37 1.09941 -0.00005 0.00002 -0.00186 -0.00185 1.09756 D38 -3.10362 0.00000 -0.00003 -0.00023 -0.00027 -3.10388 D39 1.03266 -0.00003 0.00018 -0.00145 -0.00127 1.03139 D40 -1.05919 -0.00004 -0.00007 -0.00159 -0.00166 -1.06085 D41 1.08371 -0.00001 0.00002 -0.00012 -0.00009 1.08361 D42 -1.06320 -0.00004 0.00024 -0.00134 -0.00110 -1.06430 D43 3.12813 -0.00005 -0.00001 -0.00148 -0.00149 3.12664 D44 3.07882 -0.00003 -0.00014 -0.00033 -0.00047 3.07835 D45 -1.16690 -0.00008 -0.00011 -0.00069 -0.00080 -1.16770 D46 0.95600 -0.00009 -0.00009 -0.00088 -0.00097 0.95503 D47 1.04123 0.00004 -0.00005 0.00032 0.00026 1.04149 D48 3.07870 0.00000 -0.00003 -0.00004 -0.00007 3.07862 D49 -1.08159 -0.00002 -0.00001 -0.00022 -0.00024 -1.08183 D50 -1.04012 0.00004 -0.00002 0.00048 0.00046 -1.03965 D51 0.99735 0.00000 0.00001 0.00012 0.00013 0.99748 D52 3.12025 -0.00002 0.00003 -0.00006 -0.00004 3.12021 D53 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00003 D54 2.11861 0.00011 -0.00022 0.00146 0.00124 2.11985 D55 -2.14164 0.00023 0.00004 0.00257 0.00261 -2.13903 D56 -2.11877 -0.00010 0.00022 -0.00138 -0.00116 -2.11993 D57 -0.00009 0.00000 0.00000 0.00004 0.00005 -0.00005 D58 2.02284 0.00013 0.00026 0.00115 0.00142 2.02426 D59 2.14148 -0.00023 -0.00004 -0.00250 -0.00254 2.13894 D60 -2.02302 -0.00013 -0.00026 -0.00108 -0.00134 -2.02436 D61 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00006 D62 1.85755 -0.00004 0.00000 0.00190 0.00190 1.85945 D63 -2.31326 -0.00001 0.00000 0.00224 0.00224 -2.31102 D64 -0.23315 0.00004 -0.00002 0.00329 0.00327 -0.22988 D65 -1.85741 0.00004 0.00000 -0.00195 -0.00195 -1.85936 D66 0.23329 -0.00004 0.00002 -0.00334 -0.00333 0.22997 D67 2.31341 0.00001 -0.00001 -0.00230 -0.00230 2.31111 D68 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D69 2.10912 0.00004 -0.00008 0.00062 0.00054 2.10966 D70 -2.10472 0.00005 0.00007 0.00036 0.00043 -2.10430 D71 -2.10930 -0.00004 0.00009 -0.00051 -0.00042 -2.10973 D72 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D73 2.06924 0.00001 0.00016 -0.00020 -0.00005 2.06919 D74 2.10454 -0.00005 -0.00006 -0.00025 -0.00031 2.10422 D75 -2.06945 -0.00001 -0.00015 0.00032 0.00017 -2.06928 D76 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D77 0.38954 -0.00005 0.00006 -0.00558 -0.00552 0.38402 D78 2.44933 -0.00016 0.00036 -0.00678 -0.00642 2.44291 D79 -1.72379 -0.00001 -0.00018 -0.00567 -0.00584 -1.72964 D80 -0.38960 0.00005 -0.00006 0.00560 0.00554 -0.38406 D81 -2.44940 0.00016 -0.00036 0.00680 0.00644 -2.44296 D82 1.72373 0.00001 0.00018 0.00569 0.00586 1.72960 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005908 0.001800 NO RMS Displacement 0.001270 0.001200 NO Predicted change in Energy=-5.059023D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627443 0.669517 1.487271 2 6 0 -0.732053 1.294712 0.115605 3 6 0 -0.732209 -1.294623 0.115780 4 6 0 -0.627522 -0.669254 1.487362 5 1 0 -0.558856 1.277637 2.385206 6 1 0 -0.558993 -1.277261 2.385377 7 6 0 0.434966 0.776885 -0.761899 8 1 0 0.337880 1.187941 -1.774401 9 6 0 0.434856 -0.777056 -0.761818 10 1 0 0.337665 -1.188205 -1.774272 11 1 0 -0.713362 -2.387874 0.150157 12 1 0 -0.713074 2.387966 0.149834 13 6 0 -2.038566 -0.777985 -0.556798 14 1 0 -2.103660 -1.168357 -1.580383 15 1 0 -2.903152 -1.169423 -0.012415 16 6 0 -2.038461 0.778141 -0.556925 17 1 0 -2.103460 1.168353 -1.580578 18 1 0 -2.903017 1.169788 -0.012645 19 8 0 1.724938 1.143145 -0.279481 20 8 0 1.724801 -1.143448 -0.279436 21 6 0 2.341738 -0.000176 0.276963 22 1 0 3.402792 -0.000251 -0.000850 23 1 0 2.239450 -0.000145 1.372153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511053 0.000000 3 C 2.397876 2.589335 0.000000 4 C 1.338771 2.397875 1.511053 0.000000 5 H 1.086647 2.276264 3.434657 2.145047 0.000000 6 H 2.145047 3.434656 2.276264 1.086647 2.554899 7 C 2.489780 1.549223 2.534514 2.877389 3.338069 8 H 3.440802 2.174461 3.298636 3.875599 4.256115 9 C 2.877405 2.534517 1.549224 2.489795 3.887543 10 H 3.875595 3.298608 2.174454 3.440807 4.917864 11 H 3.338098 3.682796 1.093954 2.179252 4.295962 12 H 2.179252 1.093954 3.682796 3.338097 2.500700 13 C 2.874848 2.540704 1.557513 2.486253 3.882076 14 H 3.868785 3.290044 2.184900 3.440805 4.908686 15 H 3.287797 3.286643 2.178326 2.770919 4.151194 16 C 2.486264 1.557513 2.540704 2.874858 3.330895 17 H 3.440808 2.184894 3.290017 3.868778 4.257368 18 H 2.770966 2.178334 3.286673 3.287852 3.355057 19 O 2.979838 2.493164 3.483750 3.455516 3.512031 20 O 3.455597 3.483793 2.493180 2.979909 4.263457 21 C 3.275572 3.339306 3.339270 3.275551 3.806697 22 H 4.348091 4.334448 4.334424 4.348077 4.798012 23 H 2.946316 3.476406 3.476334 2.946270 3.238753 6 7 8 9 10 6 H 0.000000 7 C 3.887521 0.000000 8 H 4.917862 1.097066 0.000000 9 C 3.338080 1.553942 2.212678 0.000000 10 H 4.256126 2.212679 2.376147 1.097066 0.000000 11 H 2.500700 3.488009 4.194698 2.178265 2.499458 12 H 4.295962 2.178264 2.499449 3.488011 4.194668 13 C 3.330887 2.928831 3.315859 2.481906 2.701296 14 H 4.257359 3.301288 3.398661 2.695780 2.449093 15 H 3.355014 3.936099 4.377905 3.443524 3.688820 16 C 3.882094 2.481906 2.701329 2.928809 3.315785 17 H 4.908687 2.695754 2.449100 3.301217 3.398526 18 H 4.151266 3.443527 3.688838 3.936097 4.377840 19 O 4.263353 1.425097 2.039785 2.363077 3.097438 20 O 3.512101 2.363076 3.097394 1.425094 2.039776 21 C 3.806652 2.306261 3.104056 2.306254 3.104076 22 H 4.797977 3.160875 3.735100 3.160877 3.735139 23 H 3.238662 2.900709 3.863718 2.900686 3.863711 11 12 13 14 15 11 H 0.000000 12 H 4.775840 0.000000 13 C 2.201748 3.504212 0.000000 14 H 2.532769 4.192232 1.097430 0.000000 15 H 2.511222 4.180644 1.094114 1.760032 0.000000 16 C 3.504213 2.201748 1.556126 2.200129 2.199361 17 H 4.192204 2.532776 2.200130 2.336710 2.926404 18 H 4.180676 2.511216 2.199363 2.926379 2.339211 19 O 4.312539 2.770883 4.234573 4.657633 5.180590 20 O 2.770881 4.312586 3.791230 4.043537 4.635723 21 C 3.879538 3.879596 4.526280 4.957413 5.381427 22 H 4.760911 4.760950 5.524702 5.846401 6.413426 23 H 3.989187 3.989303 4.756817 5.380036 5.452577 16 17 18 19 20 16 C 0.000000 17 H 1.097431 0.000000 18 H 1.094114 1.760030 0.000000 19 O 3.791223 4.043528 4.635717 0.000000 20 O 4.234578 4.657572 5.180631 2.286594 0.000000 21 C 4.526289 4.957389 5.381463 1.413243 1.413245 22 H 5.524704 5.846365 6.413451 2.049436 2.049430 23 H 4.756847 5.380044 5.452648 2.073579 2.073584 21 22 23 21 C 0.000000 22 H 1.096821 0.000000 23 H 1.099956 1.799584 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633737 0.669446 1.480089 2 6 0 -0.730918 1.294671 0.107890 3 6 0 -0.730883 -1.294664 0.107994 4 6 0 -0.633717 -0.669325 1.480143 5 1 0 -0.570088 1.277547 2.378401 6 1 0 -0.570037 -1.277352 2.378502 7 6 0 0.440903 0.776954 -0.763256 8 1 0 0.349305 1.188031 -1.776261 9 6 0 0.440909 -0.776987 -0.763218 10 1 0 0.349266 -1.188116 -1.776197 11 1 0 -0.712142 -2.387915 0.142445 12 1 0 -0.712207 2.387925 0.142252 13 6 0 -2.033595 -0.778105 -0.571677 14 1 0 -2.093081 -1.168453 -1.595612 15 1 0 -2.901105 -1.169621 -0.032024 16 6 0 -2.033604 0.778022 -0.571762 17 1 0 -2.093053 1.168257 -1.595743 18 1 0 -2.901141 1.169590 -0.032190 19 8 0 1.728201 1.143296 -0.273807 20 8 0 1.728233 -1.143297 -0.273824 21 6 0 2.342045 0.000005 0.285959 22 1 0 3.404597 0.000016 0.013931 23 1 0 2.233790 -0.000002 1.380575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400909 1.1622032 1.0594418 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9023282072 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000436 0.000003 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707232 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022970 -0.000097224 0.000004990 2 6 -0.000077542 0.000026630 -0.000001945 3 6 -0.000077422 -0.000026884 -0.000001343 4 6 0.000025388 0.000096983 0.000004626 5 1 0.000012294 0.000045004 -0.000011780 6 1 0.000011558 -0.000044908 -0.000011766 7 6 -0.000024263 -0.000053654 -0.000168104 8 1 0.000002112 -0.000042916 0.000022353 9 6 -0.000025500 0.000053835 -0.000169004 10 1 0.000002171 0.000043163 0.000022049 11 1 0.000004572 0.000022852 -0.000017186 12 1 0.000004616 -0.000022799 -0.000017062 13 6 0.000059553 0.000033498 0.000041009 14 1 -0.000010093 -0.000025778 0.000014115 15 1 0.000006725 -0.000023204 -0.000016867 16 6 0.000060096 -0.000033388 0.000040658 17 1 -0.000010325 0.000025569 0.000014257 18 1 0.000006958 0.000023177 -0.000016379 19 8 -0.000128027 0.000133384 0.000146544 20 8 -0.000127951 -0.000132372 0.000148614 21 6 0.000419313 -0.000001174 0.000187651 22 1 -0.000082932 0.000000267 -0.000079140 23 1 -0.000074273 -0.000000061 -0.000136290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419313 RMS 0.000083806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135159 RMS 0.000032822 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.34D-06 DEPred=-5.06D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5259D-02 Trust test= 1.25D+00 RLast= 1.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00720 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05473 0.06535 0.06674 Eigenvalues --- 0.07456 0.07566 0.07740 0.07889 0.08383 Eigenvalues --- 0.08481 0.08780 0.09212 0.10140 0.10354 Eigenvalues --- 0.11746 0.12151 0.12554 0.15308 0.16000 Eigenvalues --- 0.16853 0.18523 0.21838 0.23891 0.24231 Eigenvalues --- 0.25539 0.25941 0.27248 0.28070 0.28845 Eigenvalues --- 0.30001 0.32693 0.32904 0.33018 0.33082 Eigenvalues --- 0.33194 0.33200 0.33361 0.33379 0.33877 Eigenvalues --- 0.34481 0.35562 0.35926 0.36215 0.37146 Eigenvalues --- 0.39079 0.39466 0.52168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.46739278D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39877 -0.35863 -0.06369 0.02355 Iteration 1 RMS(Cart)= 0.00122670 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05346 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92780 R5 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R6 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R7 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R8 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92780 R9 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R10 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R11 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R13 2.93652 -0.00006 0.00076 -0.00057 0.00020 2.93672 R14 2.69304 0.00006 -0.00031 0.00003 -0.00028 2.69277 R15 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R16 2.69304 0.00006 -0.00031 0.00004 -0.00027 2.69277 R17 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R18 2.06758 -0.00001 0.00021 -0.00013 0.00008 2.06765 R19 2.94065 0.00001 -0.00025 0.00006 -0.00019 2.94046 R20 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R21 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R22 2.67064 0.00014 0.00036 0.00009 0.00044 2.67108 R23 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R24 2.07269 -0.00006 0.00011 -0.00014 -0.00003 2.07266 R25 2.07862 -0.00013 0.00015 -0.00039 -0.00024 2.07837 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12092 A3 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A4 1.90046 -0.00003 -0.00030 -0.00031 -0.00061 1.89984 A5 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A6 1.88895 0.00001 0.00023 0.00014 0.00037 1.88932 A7 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A8 1.85085 0.00002 0.00011 0.00017 0.00028 1.85113 A9 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A10 1.90047 -0.00003 -0.00030 -0.00032 -0.00062 1.89985 A11 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A12 1.88893 0.00001 0.00023 0.00015 0.00038 1.88932 A13 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A14 1.85085 0.00002 0.00010 0.00017 0.00027 1.85113 A15 1.93854 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A16 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A17 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A18 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A19 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A20 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A21 1.98692 -0.00007 -0.00071 -0.00047 -0.00118 1.98575 A22 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A23 1.87154 0.00003 0.00003 0.00058 0.00062 1.87216 A24 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A25 1.91151 0.00000 -0.00015 0.00007 -0.00007 1.91144 A26 1.90799 0.00003 0.00047 0.00003 0.00050 1.90850 A27 1.98695 -0.00007 -0.00071 -0.00048 -0.00119 1.98576 A28 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A29 1.83077 0.00003 0.00003 0.00016 0.00019 1.83095 A30 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A31 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A32 1.90631 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A33 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A34 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A35 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A36 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A37 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A38 1.91189 -0.00001 0.00016 -0.00026 -0.00009 1.91180 A39 1.90632 -0.00001 0.00000 -0.00008 -0.00009 1.90623 A40 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A41 1.93678 0.00002 -0.00013 0.00028 0.00015 1.93693 A42 1.86496 -0.00001 -0.00017 -0.00011 -0.00028 1.86468 A43 1.89698 0.00001 0.00050 0.00059 0.00108 1.89805 A44 1.89697 0.00001 0.00050 0.00059 0.00108 1.89805 A45 1.88485 -0.00005 0.00012 0.00010 0.00021 1.88506 A46 1.89921 0.00002 -0.00042 0.00048 0.00007 1.89927 A47 1.92988 -0.00004 -0.00012 -0.00061 -0.00073 1.92916 A48 1.89920 0.00002 -0.00041 0.00049 0.00008 1.89927 A49 1.92989 -0.00004 -0.00012 -0.00061 -0.00072 1.92916 A50 1.92000 0.00009 0.00092 0.00018 0.00110 1.92110 D1 -0.99622 -0.00002 -0.00039 -0.00017 -0.00056 -0.99678 D2 -3.12550 0.00000 -0.00011 0.00011 0.00000 -3.12551 D3 1.00831 -0.00001 -0.00030 -0.00006 -0.00036 1.00795 D4 2.14533 -0.00002 -0.00042 -0.00075 -0.00116 2.14417 D5 0.01604 0.00000 -0.00014 -0.00047 -0.00060 0.01544 D6 -2.13333 0.00000 -0.00033 -0.00063 -0.00096 -2.13429 D7 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 D8 3.14153 0.00000 -0.00002 -0.00058 -0.00061 3.14093 D9 -3.14155 0.00000 0.00004 0.00058 0.00062 -3.14093 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 3.09344 0.00001 0.00083 -0.00020 0.00063 3.09407 D12 0.94552 0.00002 0.00023 0.00023 0.00045 0.94597 D13 -1.09750 0.00002 0.00074 0.00026 0.00100 -1.09650 D14 -1.03134 0.00000 0.00064 -0.00031 0.00034 -1.03100 D15 3.10392 0.00001 0.00004 0.00012 0.00016 3.10408 D16 1.06091 0.00000 0.00055 0.00015 0.00071 1.06161 D17 1.06435 0.00000 0.00065 -0.00030 0.00035 1.06470 D18 -1.08357 0.00001 0.00005 0.00012 0.00017 -1.08340 D19 -3.12659 0.00001 0.00056 0.00016 0.00072 -3.12587 D20 -0.95499 0.00001 0.00025 0.00002 0.00028 -0.95471 D21 -3.07830 0.00000 0.00003 -0.00002 0.00001 -3.07830 D22 1.16775 0.00002 0.00014 0.00031 0.00045 1.16820 D23 1.08186 -0.00001 0.00007 -0.00018 -0.00011 1.08175 D24 -1.04145 -0.00002 -0.00015 -0.00023 -0.00038 -1.04183 D25 -3.07858 0.00000 -0.00004 0.00011 0.00006 -3.07852 D26 -3.12018 -0.00001 0.00004 -0.00024 -0.00020 -3.12038 D27 1.03969 -0.00002 -0.00019 -0.00028 -0.00047 1.03922 D28 -0.99744 0.00001 -0.00008 0.00005 -0.00003 -0.99747 D29 0.99621 0.00002 0.00038 0.00019 0.00057 0.99678 D30 -2.14533 0.00002 0.00041 0.00075 0.00116 -2.14417 D31 3.12551 0.00000 0.00011 -0.00009 0.00001 3.12552 D32 -0.01603 0.00000 0.00014 0.00046 0.00060 -0.01543 D33 -1.00831 0.00001 0.00029 0.00008 0.00037 -1.00795 D34 2.13333 0.00000 0.00032 0.00063 0.00096 2.13429 D35 -0.94547 -0.00002 -0.00024 -0.00024 -0.00048 -0.94595 D36 -3.09338 -0.00001 -0.00085 0.00018 -0.00067 -3.09405 D37 1.09756 -0.00002 -0.00075 -0.00028 -0.00104 1.09652 D38 -3.10388 -0.00001 -0.00006 -0.00012 -0.00019 -3.10407 D39 1.03139 0.00000 -0.00067 0.00029 -0.00037 1.03102 D40 -1.06085 0.00000 -0.00057 -0.00017 -0.00074 -1.06160 D41 1.08361 -0.00001 -0.00007 -0.00013 -0.00020 1.08342 D42 -1.06430 0.00000 -0.00067 0.00029 -0.00038 -1.06468 D43 3.12664 -0.00001 -0.00058 -0.00017 -0.00075 3.12589 D44 3.07835 0.00000 -0.00005 0.00000 -0.00005 3.07830 D45 -1.16770 -0.00002 -0.00017 -0.00033 -0.00050 -1.16820 D46 0.95503 -0.00001 -0.00028 -0.00004 -0.00031 0.95472 D47 1.04149 0.00002 0.00013 0.00021 0.00034 1.04183 D48 3.07862 0.00000 0.00002 -0.00012 -0.00010 3.07852 D49 -1.08183 0.00001 -0.00010 0.00017 0.00008 -1.08175 D50 -1.03965 0.00002 0.00016 0.00027 0.00043 -1.03922 D51 0.99748 -0.00001 0.00005 -0.00006 -0.00001 0.99747 D52 3.12021 0.00001 -0.00006 0.00023 0.00017 3.12038 D53 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D54 2.11985 0.00002 0.00072 -0.00016 0.00055 2.12041 D55 -2.13903 0.00006 0.00092 0.00044 0.00136 -2.13767 D56 -2.11993 -0.00002 -0.00069 0.00018 -0.00051 -2.12044 D57 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00002 D58 2.02426 0.00004 0.00022 0.00061 0.00084 2.02509 D59 2.13894 -0.00006 -0.00090 -0.00042 -0.00131 2.13763 D60 -2.02436 -0.00004 -0.00019 -0.00058 -0.00078 -2.02514 D61 -0.00006 0.00000 0.00001 0.00002 0.00003 -0.00003 D62 1.85945 0.00002 0.00095 0.00204 0.00299 1.86244 D63 -2.31102 0.00003 0.00112 0.00219 0.00331 -2.30770 D64 -0.22988 0.00003 0.00151 0.00210 0.00362 -0.22626 D65 -1.85936 -0.00002 -0.00097 -0.00206 -0.00303 -1.86240 D66 0.22997 -0.00003 -0.00153 -0.00213 -0.00366 0.22630 D67 2.31111 -0.00003 -0.00114 -0.00222 -0.00336 2.30774 D68 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 D69 2.10966 0.00000 0.00031 -0.00021 0.00010 2.10975 D70 -2.10430 0.00000 0.00006 -0.00006 0.00000 -2.10430 D71 -2.10973 0.00000 -0.00026 0.00023 -0.00004 -2.10976 D72 -0.00004 0.00000 0.00002 0.00001 0.00004 0.00000 D73 2.06919 0.00000 -0.00022 0.00016 -0.00006 2.06913 D74 2.10422 0.00000 -0.00002 0.00008 0.00007 2.10429 D75 -2.06928 0.00000 0.00027 -0.00013 0.00014 -2.06914 D76 -0.00004 0.00000 0.00002 0.00001 0.00004 0.00000 D77 0.38402 -0.00007 -0.00260 -0.00364 -0.00623 0.37779 D78 2.44291 -0.00007 -0.00325 -0.00274 -0.00599 2.43692 D79 -1.72964 0.00003 -0.00245 -0.00259 -0.00503 -1.73467 D80 -0.38406 0.00007 0.00261 0.00365 0.00625 -0.37781 D81 -2.44296 0.00007 0.00326 0.00275 0.00601 -2.43694 D82 1.72960 -0.00003 0.00246 0.00260 0.00505 1.73465 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008374 0.001800 NO RMS Displacement 0.001226 0.001200 NO Predicted change in Energy=-1.534531D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627791 0.669526 1.487066 2 6 0 -0.732780 1.294685 0.115527 3 6 0 -0.732947 -1.294601 0.115701 4 6 0 -0.627874 -0.669272 1.487156 5 1 0 -0.558401 1.277782 2.384818 6 1 0 -0.558559 -1.277416 2.384989 7 6 0 0.434848 0.776929 -0.761392 8 1 0 0.338865 1.187902 -1.774050 9 6 0 0.434740 -0.777117 -0.761298 10 1 0 0.338681 -1.188202 -1.773903 11 1 0 -0.714124 -2.387892 0.149867 12 1 0 -0.713808 2.387978 0.149547 13 6 0 -2.038939 -0.777929 -0.557122 14 1 0 -2.103815 -1.168536 -1.580649 15 1 0 -2.903672 -1.169552 -0.013022 16 6 0 -2.038836 0.778095 -0.557230 17 1 0 -2.103656 1.168569 -1.580812 18 1 0 -2.903521 1.169907 -0.013188 19 8 0 1.723703 1.143418 -0.276602 20 8 0 1.723558 -1.143722 -0.276495 21 6 0 2.342903 -0.000167 0.277222 22 1 0 3.402802 -0.000249 -0.004906 23 1 0 2.243881 -0.000107 1.372584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510948 0.000000 3 C 2.397811 2.589287 0.000000 4 C 1.338798 2.397811 1.510948 0.000000 5 H 1.086622 2.276043 3.434605 2.145144 0.000000 6 H 2.145144 3.434605 2.276043 1.086622 2.555198 7 C 2.489237 1.549327 2.534615 2.876950 3.337070 8 H 3.440642 2.174932 3.298904 3.875455 4.255508 9 C 2.876958 2.534618 1.549326 2.489242 3.886770 10 H 3.875454 3.298895 2.174928 3.440643 4.917397 11 H 3.338167 3.682785 1.093986 2.179320 4.296093 12 H 2.179319 1.093986 3.682785 3.338167 2.500625 13 C 2.874921 2.540519 1.557323 2.486359 3.882390 14 H 3.868850 3.290017 2.184669 3.440798 4.908942 15 H 3.288177 3.286603 2.178131 2.771293 4.152032 16 C 2.486359 1.557322 2.540522 2.874926 3.331219 17 H 3.440799 2.184668 3.290016 3.868852 4.257460 18 H 2.771298 2.178130 3.286610 3.288187 3.355839 19 O 2.977351 2.492179 3.483241 3.453491 3.508448 20 O 3.453529 3.483262 2.492188 2.977382 4.260705 21 C 3.276771 3.341050 3.341033 3.276760 3.806924 22 H 4.349742 4.335251 4.335240 4.349734 4.799507 23 H 2.950935 3.480976 3.480945 2.950913 3.241975 6 7 8 9 10 6 H 0.000000 7 C 3.886760 0.000000 8 H 4.917395 1.097082 0.000000 9 C 3.337074 1.554045 2.212726 0.000000 10 H 4.255512 2.212728 2.376104 1.097081 0.000000 11 H 2.500625 3.488068 4.194824 2.178235 2.499709 12 H 4.296093 2.178233 2.499706 3.488069 4.194813 13 C 3.331220 2.928981 3.316528 2.482091 2.702214 14 H 4.257459 3.301640 3.399543 2.696073 2.450209 15 H 3.355837 3.936313 4.378682 3.443678 3.689703 16 C 3.882396 2.482095 2.702232 2.928977 3.316506 17 H 4.908945 2.696078 2.450230 3.301628 3.399510 18 H 4.152046 3.443682 3.689719 3.936312 4.378661 19 O 4.260659 1.424951 2.040125 2.363220 3.097846 20 O 3.508480 2.363218 3.097825 1.424951 2.040121 21 C 3.806905 2.307222 3.104093 2.307219 3.104102 22 H 4.799492 3.159909 3.732195 3.159911 3.732213 23 H 3.241937 2.903487 3.865457 2.903478 3.865454 11 12 13 14 15 11 H 0.000000 12 H 4.775870 0.000000 13 C 2.201579 3.504043 0.000000 14 H 2.532343 4.192194 1.097448 0.000000 15 H 2.510977 4.180664 1.094156 1.759894 0.000000 16 C 3.504044 2.201580 1.556024 2.200223 2.199416 17 H 4.192191 2.532346 2.200223 2.337105 2.926567 18 H 4.180667 2.510980 2.199416 2.926564 2.339458 19 O 4.312195 2.769837 4.234116 4.657850 5.179952 20 O 2.769844 4.312212 3.790638 4.043540 4.634797 21 C 3.881090 3.881111 4.527867 4.958838 5.383145 22 H 4.761708 4.761719 5.524696 5.845570 6.413964 23 H 3.993288 3.993332 4.761441 5.384169 5.457546 16 17 18 19 20 16 C 0.000000 17 H 1.097448 0.000000 18 H 1.094156 1.759894 0.000000 19 O 3.790635 4.043548 4.634791 0.000000 20 O 4.234124 4.657843 5.179968 2.287140 0.000000 21 C 4.527874 4.958843 5.383156 1.413476 1.413474 22 H 5.524699 5.845570 6.413972 2.049674 2.049670 23 H 4.761454 5.384183 5.457567 2.073173 2.073175 21 22 23 21 C 0.000000 22 H 1.096805 0.000000 23 H 1.099828 1.800160 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632574 0.669428 1.479897 2 6 0 -0.731221 1.294644 0.107913 3 6 0 -0.731203 -1.294642 0.107964 4 6 0 -0.632563 -0.669371 1.479923 5 1 0 -0.567409 1.277645 2.377991 6 1 0 -0.567385 -1.277553 2.378040 7 6 0 0.440515 0.777013 -0.763584 8 1 0 0.349219 1.188028 -1.776659 9 6 0 0.440518 -0.777032 -0.763564 10 1 0 0.349205 -1.188077 -1.776625 11 1 0 -0.712460 -2.387933 0.142166 12 1 0 -0.712486 2.387937 0.142072 13 6 0 -2.034085 -0.778032 -0.570908 14 1 0 -2.094166 -1.168595 -1.594745 15 1 0 -2.901314 -1.169742 -0.030859 16 6 0 -2.034093 0.777993 -0.570942 17 1 0 -2.094174 1.168510 -1.594797 18 1 0 -2.901330 1.169717 -0.030915 19 8 0 1.727073 1.143571 -0.272780 20 8 0 1.727091 -1.143569 -0.272782 21 6 0 2.343768 0.000004 0.283867 22 1 0 3.404970 0.000011 0.006677 23 1 0 2.239647 0.000005 1.378756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404784 1.1623272 1.0593459 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9088411875 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000236 0.000001 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709200 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014492 -0.000122922 0.000037211 2 6 -0.000010410 0.000041186 -0.000102009 3 6 -0.000011361 -0.000041300 -0.000102021 4 6 0.000014634 0.000122965 0.000037036 5 1 0.000004192 0.000033945 0.000013946 6 1 0.000004020 -0.000033943 0.000014051 7 6 -0.000046477 -0.000167440 -0.000033061 8 1 -0.000001549 -0.000024817 0.000026272 9 6 -0.000045635 0.000167828 -0.000033136 10 1 -0.000001525 0.000025016 0.000026066 11 1 0.000003201 0.000043413 0.000003967 12 1 0.000002849 -0.000043446 0.000004013 13 6 -0.000019321 -0.000026780 0.000028327 14 1 -0.000003105 0.000002616 0.000007361 15 1 0.000015018 0.000007352 -0.000019197 16 6 -0.000019307 0.000026454 0.000028193 17 1 -0.000003071 -0.000002597 0.000007371 18 1 0.000014966 -0.000007303 -0.000019200 19 8 0.000066402 0.000093367 0.000070636 20 8 0.000065540 -0.000094103 0.000071110 21 6 -0.000025192 0.000000582 -0.000001537 22 1 -0.000045250 0.000000069 -0.000008137 23 1 0.000026890 -0.000000142 -0.000057262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167828 RMS 0.000050782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111032 RMS 0.000021412 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.97D-06 DEPred=-1.53D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4853D-01 5.1912D-02 Trust test= 1.28D+00 RLast= 1.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04843 0.04894 Eigenvalues --- 0.04943 0.05013 0.05515 0.06536 0.06880 Eigenvalues --- 0.07491 0.07567 0.07741 0.07924 0.08389 Eigenvalues --- 0.08443 0.08791 0.09264 0.10145 0.10581 Eigenvalues --- 0.11747 0.12149 0.12699 0.15084 0.16000 Eigenvalues --- 0.16847 0.18526 0.21788 0.24088 0.24230 Eigenvalues --- 0.25539 0.25925 0.27387 0.28070 0.28678 Eigenvalues --- 0.30313 0.32823 0.32904 0.33018 0.33147 Eigenvalues --- 0.33195 0.33211 0.33379 0.33383 0.33903 Eigenvalues --- 0.34217 0.35733 0.35939 0.36215 0.37042 Eigenvalues --- 0.39091 0.39567 0.52342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.58108605D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34808 -0.40150 0.04045 0.01296 0.00001 Iteration 1 RMS(Cart)= 0.00072044 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R13 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R14 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R15 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R16 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R17 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R19 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R20 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R22 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12092 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A4 1.89984 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.88932 0.00001 0.00009 0.00008 0.00017 1.88949 A7 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A8 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A9 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A10 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A11 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A12 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A13 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A14 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A15 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A18 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A19 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90862 A20 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A21 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A22 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A23 1.87216 0.00000 0.00016 -0.00003 0.00014 1.87229 A24 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A25 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A26 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A27 1.98576 -0.00002 -0.00034 -0.00009 -0.00044 1.98532 A28 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A29 1.83095 0.00003 0.00008 0.00019 0.00027 1.83123 A30 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A31 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91180 A32 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A34 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A35 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A36 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A38 1.91180 0.00000 -0.00004 0.00006 0.00001 1.91181 A39 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A40 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A43 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00046 0.00050 1.88557 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A50 1.92110 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -0.99678 -0.00001 -0.00015 -0.00013 -0.00027 -0.99705 D2 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D3 1.00795 0.00001 -0.00007 0.00002 -0.00005 1.00791 D4 2.14417 -0.00001 -0.00034 -0.00014 -0.00048 2.14369 D5 0.01544 0.00000 -0.00017 0.00003 -0.00015 0.01529 D6 -2.13429 0.00001 -0.00026 0.00001 -0.00025 -2.13454 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 3.14093 0.00000 -0.00019 -0.00001 -0.00021 3.14072 D9 -3.14093 0.00000 0.00020 0.00002 0.00022 -3.14071 D10 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D11 3.09407 0.00001 0.00017 0.00005 0.00023 3.09430 D12 0.94597 0.00002 0.00014 0.00015 0.00029 0.94626 D13 -1.09650 0.00000 0.00025 -0.00005 0.00020 -1.09630 D14 -1.03100 -0.00001 0.00008 -0.00016 -0.00008 -1.03108 D15 3.10408 0.00000 0.00004 -0.00007 -0.00002 3.10406 D16 1.06161 -0.00002 0.00016 -0.00027 -0.00011 1.06150 D17 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D18 -1.08340 0.00000 0.00006 0.00005 0.00011 -1.08329 D19 -3.12587 -0.00002 0.00018 -0.00015 0.00002 -3.12585 D20 -0.95471 -0.00001 0.00005 -0.00004 0.00000 -0.95471 D21 -3.07830 0.00000 -0.00003 0.00005 0.00002 -3.07828 D22 1.16820 0.00000 0.00013 -0.00005 0.00008 1.16828 D23 1.08175 -0.00002 -0.00005 -0.00010 -0.00016 1.08159 D24 -1.04183 -0.00001 -0.00014 -0.00001 -0.00014 -1.04198 D25 -3.07852 -0.00001 0.00003 -0.00011 -0.00008 -3.07860 D26 -3.12038 -0.00001 -0.00008 0.00001 -0.00006 -3.12044 D27 1.03922 0.00000 -0.00016 0.00011 -0.00005 1.03918 D28 -0.99747 0.00000 0.00001 0.00001 0.00001 -0.99745 D29 0.99678 0.00001 0.00015 0.00011 0.00026 0.99704 D30 -2.14417 0.00001 0.00034 0.00014 0.00047 -2.14370 D31 3.12552 0.00000 -0.00002 -0.00005 -0.00007 3.12545 D32 -0.01543 0.00000 0.00017 -0.00003 0.00014 -0.01529 D33 -1.00795 -0.00001 0.00008 -0.00004 0.00003 -1.00791 D34 2.13429 -0.00001 0.00026 -0.00002 0.00025 2.13454 D35 -0.94595 -0.00002 -0.00014 -0.00016 -0.00030 -0.94625 D36 -3.09405 -0.00001 -0.00018 -0.00006 -0.00025 -3.09430 D37 1.09652 0.00000 -0.00026 0.00005 -0.00022 1.09630 D38 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D39 1.03102 0.00001 -0.00009 0.00016 0.00007 1.03108 D40 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D41 1.08342 0.00000 -0.00006 -0.00006 -0.00013 1.08329 D42 -1.06468 0.00001 -0.00010 0.00003 -0.00007 -1.06475 D43 3.12589 0.00002 -0.00019 0.00015 -0.00004 3.12585 D44 3.07830 0.00000 0.00002 -0.00005 -0.00003 3.07827 D45 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16829 D46 0.95472 0.00001 -0.00006 0.00004 -0.00001 0.95470 D47 1.04183 0.00001 0.00013 0.00001 0.00013 1.04197 D48 3.07852 0.00001 -0.00004 0.00011 0.00007 3.07859 D49 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D50 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D51 0.99747 0.00000 -0.00002 -0.00001 -0.00002 0.99744 D52 3.12038 0.00001 0.00007 -0.00002 0.00005 3.12043 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 2.12041 0.00000 0.00015 -0.00005 0.00010 2.12050 D55 -2.13767 0.00001 0.00037 -0.00001 0.00036 -2.13731 D56 -2.12044 0.00000 -0.00014 0.00007 -0.00007 -2.12051 D57 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D58 2.02509 0.00001 0.00023 0.00005 0.00028 2.02537 D59 2.13763 -0.00001 -0.00036 0.00003 -0.00033 2.13730 D60 -2.02514 -0.00001 -0.00021 -0.00003 -0.00024 -2.02538 D61 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D62 1.86244 0.00002 0.00084 0.00090 0.00173 1.86417 D63 -2.30770 0.00001 0.00091 0.00080 0.00170 -2.30600 D64 -0.22626 0.00001 0.00098 0.00079 0.00177 -0.22449 D65 -1.86240 -0.00002 -0.00085 -0.00092 -0.00176 -1.86416 D66 0.22630 -0.00001 -0.00100 -0.00080 -0.00180 0.22450 D67 2.30774 -0.00001 -0.00092 -0.00081 -0.00173 2.30601 D68 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D69 2.10975 -0.00001 0.00001 -0.00001 0.00000 2.10975 D70 -2.10430 -0.00001 -0.00001 -0.00008 -0.00009 -2.10439 D71 -2.10976 0.00001 0.00000 0.00002 0.00002 -2.10974 D72 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D73 2.06913 0.00000 -0.00001 -0.00007 -0.00008 2.06905 D74 2.10429 0.00001 0.00002 0.00009 0.00011 2.10440 D75 -2.06914 0.00000 0.00003 0.00008 0.00011 -2.06903 D76 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D77 0.37779 0.00000 -0.00170 -0.00126 -0.00296 0.37483 D78 2.43692 -0.00001 -0.00160 -0.00146 -0.00306 2.43386 D79 -1.73467 -0.00003 -0.00126 -0.00185 -0.00311 -1.73778 D80 -0.37781 0.00000 0.00170 0.00127 0.00297 -0.37484 D81 -2.43694 0.00001 0.00161 0.00147 0.00308 -2.43387 D82 1.73465 0.00003 0.00126 0.00186 0.00312 1.73777 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005549 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-3.137761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628094 0.669498 1.487110 2 6 0 -0.733131 1.294596 0.115467 3 6 0 -0.733305 -1.294515 0.115638 4 6 0 -0.628188 -0.669251 1.487200 5 1 0 -0.558489 1.277942 2.384752 6 1 0 -0.558668 -1.277584 2.384922 7 6 0 0.434854 0.776806 -0.760942 8 1 0 0.339383 1.187647 -1.773675 9 6 0 0.434748 -0.776999 -0.760840 10 1 0 0.339217 -1.187961 -1.773519 11 1 0 -0.714420 -2.387762 0.149774 12 1 0 -0.714094 2.387845 0.149458 13 6 0 -2.039181 -0.777905 -0.557334 14 1 0 -2.103915 -1.168506 -1.580874 15 1 0 -2.904014 -1.169560 -0.013455 16 6 0 -2.039077 0.778074 -0.557434 17 1 0 -2.103768 1.168552 -1.581024 18 1 0 -2.903856 1.169913 -0.013600 19 8 0 1.723261 1.143674 -0.275194 20 8 0 1.723110 -1.143978 -0.275055 21 6 0 2.343435 -0.000161 0.277169 22 1 0 3.402634 -0.000249 -0.007396 23 1 0 2.246818 -0.000086 1.372661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 H 1.086650 2.276056 3.434671 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555526 7 C 2.488998 1.549318 2.534435 2.876678 3.336653 8 H 3.440525 2.174990 3.298681 3.875250 4.255213 9 C 2.876677 2.534435 1.549318 2.489001 3.886393 10 H 3.875248 3.298679 2.174988 3.440526 4.917089 11 H 3.338078 3.682565 1.093943 2.179317 4.296140 12 H 2.179317 1.093943 3.682565 3.338078 2.500527 13 C 2.875047 2.540410 1.557269 2.486529 3.882631 14 H 3.868959 3.289908 2.184630 3.440946 4.909139 15 H 3.288411 3.286551 2.178131 2.771581 4.152487 16 C 2.486529 1.557269 2.540412 2.875045 3.331436 17 H 3.440947 2.184631 3.289913 3.868960 4.257609 18 H 2.771577 2.178130 3.286548 3.288402 3.356264 19 O 2.976480 2.491838 3.483136 3.452831 3.507096 20 O 3.452837 3.483141 2.491843 2.976493 4.259807 21 C 3.277558 3.341826 3.341823 3.277560 3.807442 22 H 4.350733 4.335467 4.335465 4.350736 4.800691 23 H 2.954074 3.483796 3.483789 2.954075 3.244599 6 7 8 9 10 6 H 0.000000 7 C 3.886395 0.000000 8 H 4.917091 1.097057 0.000000 9 C 3.336657 1.553806 2.212412 0.000000 10 H 4.255215 2.212412 2.375608 1.097057 0.000000 11 H 2.500527 3.487797 4.194486 2.178156 2.499746 12 H 4.296140 2.178154 2.499746 3.487796 4.194483 13 C 3.331436 2.929067 3.316692 2.482285 2.702597 14 H 4.257608 3.301800 3.399755 2.696395 2.450794 15 H 3.356267 3.936384 4.378861 3.443839 3.690083 16 C 3.882628 2.482288 2.702603 2.929068 3.316691 17 H 4.909138 2.696405 2.450808 3.301808 3.399762 18 H 4.152475 3.443841 3.690092 3.936383 4.378859 19 O 4.259802 1.424968 2.040220 2.363282 3.097914 20 O 3.507112 2.363282 3.097909 1.424969 2.040218 21 C 3.807445 2.307387 3.103720 2.307386 3.103720 22 H 4.800696 3.159013 3.730194 3.159014 3.730198 23 H 3.244599 2.905002 3.866322 2.904999 3.866321 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201507 3.503909 0.000000 14 H 2.532277 4.192050 1.097449 0.000000 15 H 2.510973 4.180600 1.094137 1.759819 0.000000 16 C 3.503909 2.201508 1.555979 2.200184 2.199388 17 H 4.192054 2.532279 2.200183 2.337058 2.926505 18 H 4.180595 2.510977 2.199387 2.926510 2.339473 19 O 4.312068 2.769295 4.234151 4.658139 5.179888 20 O 2.769302 4.312070 3.790583 4.043747 4.634584 21 C 3.881668 3.881671 4.528643 4.959464 5.384021 22 H 4.761834 4.761832 5.524539 5.844891 6.414136 23 H 3.995670 3.995677 4.764417 5.386786 5.460775 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 O 3.790582 4.043756 4.634581 0.000000 20 O 4.234156 4.658148 5.179891 2.287652 0.000000 21 C 4.528645 4.959474 5.384021 1.413534 1.413532 22 H 5.524541 5.844900 6.414136 2.049529 2.049527 23 H 4.764420 5.386795 5.460774 2.073096 2.073096 21 22 23 21 C 0.000000 22 H 1.096759 0.000000 23 H 1.099745 1.800130 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632217 0.669382 1.479897 2 6 0 -0.731377 1.294556 0.107850 3 6 0 -0.731374 -1.294555 0.107865 4 6 0 -0.632219 -0.669366 1.479905 5 1 0 -0.566528 1.277776 2.377867 6 1 0 -0.566532 -1.277750 2.377882 7 6 0 0.440415 0.776899 -0.763541 8 1 0 0.349286 1.187795 -1.776652 9 6 0 0.440416 -0.776906 -0.763533 10 1 0 0.349284 -1.187813 -1.776639 11 1 0 -0.712561 -2.387803 0.142017 12 1 0 -0.712563 2.387804 0.141990 13 6 0 -2.034368 -0.777994 -0.570705 14 1 0 -2.094659 -1.168538 -1.594539 15 1 0 -2.901514 -1.169741 -0.030587 16 6 0 -2.034372 0.777985 -0.570711 17 1 0 -2.094671 1.168520 -1.594547 18 1 0 -2.901517 1.169731 -0.030590 19 8 0 1.726689 1.143826 -0.272216 20 8 0 1.726695 -1.143826 -0.272214 21 6 0 2.344552 0.000001 0.282750 22 1 0 3.404969 0.000003 0.002759 23 1 0 2.243208 0.000003 1.377815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406885 1.1622972 1.0592402 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066166540 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000088 0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000769 -0.000043853 0.000021356 2 6 0.000002643 0.000024181 -0.000058635 3 6 0.000001732 -0.000024219 -0.000058764 4 6 0.000001694 0.000043927 0.000021231 5 1 0.000001097 0.000011055 0.000005427 6 1 0.000001205 -0.000011040 0.000005449 7 6 -0.000056284 -0.000081801 -0.000014349 8 1 -0.000008319 -0.000006839 0.000005227 9 6 -0.000055590 0.000081739 -0.000014388 10 1 -0.000008495 0.000006886 0.000005121 11 1 0.000002487 0.000015213 0.000005282 12 1 0.000002221 -0.000015202 0.000005291 13 6 -0.000011493 -0.000032016 0.000011124 14 1 0.000003024 0.000002710 0.000004475 15 1 0.000009780 0.000003208 -0.000003584 16 6 -0.000011562 0.000031778 0.000011080 17 1 0.000003178 -0.000002569 0.000004486 18 1 0.000009769 -0.000003180 -0.000003621 19 8 0.000045672 -0.000012232 0.000043454 20 8 0.000044773 0.000011499 0.000043451 21 6 -0.000004016 0.000000829 -0.000060942 22 1 0.000015738 0.000000020 0.000024652 23 1 0.000009977 -0.000000094 -0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081801 RMS 0.000026839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066453 RMS 0.000011593 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.04D-07 DEPred=-3.14D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.84D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05011 0.05547 0.06536 0.06874 Eigenvalues --- 0.07563 0.07568 0.07741 0.07959 0.08392 Eigenvalues --- 0.08444 0.08784 0.09661 0.10147 0.10451 Eigenvalues --- 0.11750 0.12152 0.12470 0.14623 0.16000 Eigenvalues --- 0.16845 0.18528 0.20203 0.24230 0.24780 Eigenvalues --- 0.25539 0.25807 0.27425 0.28070 0.28578 Eigenvalues --- 0.30134 0.32886 0.32904 0.33018 0.33191 Eigenvalues --- 0.33195 0.33228 0.33338 0.33379 0.33906 Eigenvalues --- 0.34487 0.35073 0.35946 0.36215 0.36340 Eigenvalues --- 0.39097 0.39364 0.51249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.17721182D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12358 -0.02475 -0.18750 0.08290 0.00577 Iteration 1 RMS(Cart)= 0.00014228 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R6 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94277 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R13 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R14 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R15 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R16 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A5 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A10 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A11 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A12 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A13 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A14 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A15 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A16 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A20 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A21 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A22 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A23 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A24 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A25 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A26 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A27 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A28 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A29 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A30 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A31 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A32 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A33 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A35 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A36 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A37 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A39 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A45 1.88557 -0.00002 0.00003 0.00001 0.00004 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -0.99705 0.00001 -0.00002 0.00002 0.00000 -0.99705 D2 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12538 D3 1.00791 0.00001 0.00005 0.00000 0.00005 1.00795 D4 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D5 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D6 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D7 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D8 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D9 -3.14071 0.00000 0.00008 -0.00006 0.00002 -3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D12 0.94626 0.00000 0.00004 0.00000 0.00005 0.94631 D13 -1.09630 0.00000 -0.00004 0.00005 0.00001 -1.09629 D14 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D15 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D16 1.06150 0.00000 -0.00008 -0.00001 -0.00010 1.06141 D17 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06476 D18 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D19 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D20 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D21 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D22 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16826 D23 1.08159 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D24 -1.04198 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D25 -3.07860 0.00000 0.00000 -0.00006 -0.00007 -3.07867 D26 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D27 1.03918 0.00000 -0.00001 0.00004 0.00003 1.03921 D28 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D29 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D30 -2.14370 0.00000 0.00010 -0.00006 0.00003 -2.14366 D31 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12539 D32 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D33 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D34 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D35 -0.94625 0.00000 -0.00004 -0.00001 -0.00005 -0.94630 D36 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D37 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D38 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D39 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D40 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D41 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D42 -1.06475 0.00000 0.00004 -0.00004 -0.00001 -1.06475 D43 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D44 3.07827 0.00000 0.00004 -0.00003 0.00001 3.07828 D45 -1.16829 0.00000 0.00001 0.00001 0.00002 -1.16827 D46 0.95470 0.00001 0.00005 -0.00001 0.00005 0.95475 D47 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D48 3.07859 0.00000 0.00000 0.00007 0.00007 3.07867 D49 -1.08160 0.00001 0.00005 0.00005 0.00010 -1.08150 D50 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D51 0.99744 0.00000 -0.00002 0.00000 -0.00001 0.99743 D52 3.12043 0.00000 0.00003 -0.00002 0.00001 3.12045 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12050 0.00000 -0.00003 0.00000 -0.00003 2.12047 D55 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D56 -2.12051 0.00000 0.00003 0.00000 0.00003 -2.12048 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D59 2.13730 0.00000 0.00004 -0.00010 -0.00006 2.13724 D60 -2.02538 0.00000 0.00001 -0.00010 -0.00009 -2.02547 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.86417 0.00001 0.00030 0.00014 0.00044 1.86461 D63 -2.30600 0.00001 0.00028 0.00010 0.00038 -2.30562 D64 -0.22449 0.00000 0.00024 0.00016 0.00040 -0.22409 D65 -1.86416 -0.00001 -0.00030 -0.00015 -0.00045 -1.86461 D66 0.22450 0.00000 -0.00024 -0.00016 -0.00040 0.22410 D67 2.30601 -0.00001 -0.00029 -0.00011 -0.00039 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 -0.00004 -0.00001 -0.00004 2.10971 D70 -2.10439 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D71 -2.10974 0.00000 0.00003 0.00000 0.00004 -2.10971 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06905 0.00000 -0.00001 0.00003 0.00002 2.06907 D74 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D75 -2.06903 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37483 -0.00001 -0.00041 -0.00027 -0.00068 0.37415 D78 2.43386 0.00001 -0.00034 -0.00008 -0.00042 2.43345 D79 -1.73778 0.00000 -0.00028 -0.00028 -0.00056 -1.73834 D80 -0.37484 0.00001 0.00042 0.00027 0.00069 -0.37415 D81 -2.43387 -0.00001 0.00034 0.00008 0.00042 -2.43345 D82 1.73777 0.00000 0.00028 0.00028 0.00057 1.73834 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001170 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-4.945366D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5124 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8343 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2598 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7825 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0768 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0691 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8346 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2598 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7827 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0766 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5124 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3556 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7503 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9964 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2746 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9215 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3556 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7506 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9964 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9215 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2743 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5383 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2239 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8463 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.98 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3727 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5385 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2239 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8462 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.98 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8328 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.035 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5274 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8076 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5277 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0782 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1268 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0752 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7487 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8245 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8761 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2999 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9499 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9496 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2903 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2166 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8132 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0768 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8495 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8197 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0058 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0679 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0978 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7008 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3723 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9375 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9707 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7008 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.391 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.788 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5404 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1498 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1263 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8247 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0751 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.876 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7491 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2999 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2164 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2901 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8136 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8495 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0767 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8196 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0681 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0056 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0981 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.372 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9379 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7005 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7004 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3905 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9711 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5408 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1493 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7877 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0001 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.496 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4587 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4963 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0002 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0451 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4581 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0458 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0004 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8091 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1241 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8624 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8085 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8631 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.1248 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0003 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.88 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5728 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8793 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0004 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5476 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5734 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5469 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0003 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.4764 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4499 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5675 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4767 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4502 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 99.5671 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628094 0.669498 1.487110 2 6 0 -0.733131 1.294596 0.115467 3 6 0 -0.733305 -1.294515 0.115638 4 6 0 -0.628188 -0.669251 1.487200 5 1 0 -0.558489 1.277942 2.384752 6 1 0 -0.558668 -1.277584 2.384922 7 6 0 0.434854 0.776806 -0.760942 8 1 0 0.339383 1.187647 -1.773675 9 6 0 0.434748 -0.776999 -0.760840 10 1 0 0.339217 -1.187961 -1.773519 11 1 0 -0.714420 -2.387762 0.149774 12 1 0 -0.714094 2.387845 0.149458 13 6 0 -2.039181 -0.777905 -0.557334 14 1 0 -2.103915 -1.168506 -1.580874 15 1 0 -2.904014 -1.169560 -0.013455 16 6 0 -2.039077 0.778074 -0.557434 17 1 0 -2.103768 1.168552 -1.581024 18 1 0 -2.903856 1.169913 -0.013600 19 8 0 1.723261 1.143674 -0.275194 20 8 0 1.723110 -1.143978 -0.275055 21 6 0 2.343435 -0.000161 0.277169 22 1 0 3.402634 -0.000249 -0.007396 23 1 0 2.246818 -0.000086 1.372661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 H 1.086650 2.276056 3.434671 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555526 7 C 2.488998 1.549318 2.534435 2.876678 3.336653 8 H 3.440525 2.174990 3.298681 3.875250 4.255213 9 C 2.876677 2.534435 1.549318 2.489001 3.886393 10 H 3.875248 3.298679 2.174988 3.440526 4.917089 11 H 3.338078 3.682565 1.093943 2.179317 4.296140 12 H 2.179317 1.093943 3.682565 3.338078 2.500527 13 C 2.875047 2.540410 1.557269 2.486529 3.882631 14 H 3.868959 3.289908 2.184630 3.440946 4.909139 15 H 3.288411 3.286551 2.178131 2.771581 4.152487 16 C 2.486529 1.557269 2.540412 2.875045 3.331436 17 H 3.440947 2.184631 3.289913 3.868960 4.257609 18 H 2.771577 2.178130 3.286548 3.288402 3.356264 19 O 2.976480 2.491838 3.483136 3.452831 3.507096 20 O 3.452837 3.483141 2.491843 2.976493 4.259807 21 C 3.277558 3.341826 3.341823 3.277560 3.807442 22 H 4.350733 4.335467 4.335465 4.350736 4.800691 23 H 2.954074 3.483796 3.483789 2.954075 3.244599 6 7 8 9 10 6 H 0.000000 7 C 3.886395 0.000000 8 H 4.917091 1.097057 0.000000 9 C 3.336657 1.553806 2.212412 0.000000 10 H 4.255215 2.212412 2.375608 1.097057 0.000000 11 H 2.500527 3.487797 4.194486 2.178156 2.499746 12 H 4.296140 2.178154 2.499746 3.487796 4.194483 13 C 3.331436 2.929067 3.316692 2.482285 2.702597 14 H 4.257608 3.301800 3.399755 2.696395 2.450794 15 H 3.356267 3.936384 4.378861 3.443839 3.690083 16 C 3.882628 2.482288 2.702603 2.929068 3.316691 17 H 4.909138 2.696405 2.450808 3.301808 3.399762 18 H 4.152475 3.443841 3.690092 3.936383 4.378859 19 O 4.259802 1.424968 2.040220 2.363282 3.097914 20 O 3.507112 2.363282 3.097909 1.424969 2.040218 21 C 3.807445 2.307387 3.103720 2.307386 3.103720 22 H 4.800696 3.159013 3.730194 3.159014 3.730198 23 H 3.244599 2.905002 3.866322 2.904999 3.866321 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201507 3.503909 0.000000 14 H 2.532277 4.192050 1.097449 0.000000 15 H 2.510973 4.180600 1.094137 1.759819 0.000000 16 C 3.503909 2.201508 1.555979 2.200184 2.199388 17 H 4.192054 2.532279 2.200183 2.337058 2.926505 18 H 4.180595 2.510977 2.199387 2.926510 2.339473 19 O 4.312068 2.769295 4.234151 4.658139 5.179888 20 O 2.769302 4.312070 3.790583 4.043747 4.634584 21 C 3.881668 3.881671 4.528643 4.959464 5.384021 22 H 4.761834 4.761832 5.524539 5.844891 6.414136 23 H 3.995670 3.995677 4.764417 5.386786 5.460775 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 O 3.790582 4.043756 4.634581 0.000000 20 O 4.234156 4.658148 5.179891 2.287652 0.000000 21 C 4.528645 4.959474 5.384021 1.413534 1.413532 22 H 5.524541 5.844900 6.414136 2.049529 2.049527 23 H 4.764420 5.386795 5.460774 2.073096 2.073096 21 22 23 21 C 0.000000 22 H 1.096759 0.000000 23 H 1.099745 1.800130 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632217 0.669382 1.479897 2 6 0 -0.731377 1.294556 0.107850 3 6 0 -0.731374 -1.294555 0.107865 4 6 0 -0.632219 -0.669366 1.479905 5 1 0 -0.566528 1.277776 2.377867 6 1 0 -0.566532 -1.277750 2.377882 7 6 0 0.440415 0.776899 -0.763541 8 1 0 0.349286 1.187795 -1.776652 9 6 0 0.440416 -0.776906 -0.763533 10 1 0 0.349284 -1.187813 -1.776639 11 1 0 -0.712561 -2.387803 0.142017 12 1 0 -0.712563 2.387804 0.141990 13 6 0 -2.034368 -0.777994 -0.570705 14 1 0 -2.094659 -1.168538 -1.594539 15 1 0 -2.901514 -1.169741 -0.030587 16 6 0 -2.034372 0.777985 -0.570711 17 1 0 -2.094671 1.168520 -1.594547 18 1 0 -2.901517 1.169731 -0.030590 19 8 0 1.726689 1.143826 -0.272216 20 8 0 1.726695 -1.143826 -0.272214 21 6 0 2.344552 0.000001 0.282750 22 1 0 3.404969 0.000003 0.002759 23 1 0 2.243208 0.000003 1.377815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406885 1.1622972 1.0592402 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.360505 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360505 5.082384 0.008009 -0.045470 -0.042708 0.005446 3 C -0.045469 0.008009 5.082384 0.360505 0.005446 -0.042708 4 C 0.664726 -0.045470 0.360505 4.941696 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.026687 0.343219 -0.048107 -0.028431 0.002309 0.000063 8 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 9 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.002309 10 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 11 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 12 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 13 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.003026 14 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 15 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 16 C -0.029883 0.327552 -0.043914 -0.030770 0.003026 -0.000116 17 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 19 O 0.005344 -0.049862 0.000023 -0.000935 0.000132 -0.000027 20 O -0.000935 0.000024 -0.049861 0.005344 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026687 0.005960 -0.028431 0.000872 0.006232 -0.036686 2 C 0.343219 -0.064674 -0.048107 0.002838 0.000148 0.369219 3 C -0.048107 0.002838 0.343219 -0.064674 0.369219 0.000148 4 C -0.028431 0.000872 -0.026687 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892629 0.365725 0.331144 -0.034798 0.005480 -0.037270 8 H 0.365725 0.627301 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331144 -0.034798 4.892628 0.365725 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365725 0.627300 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033795 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001858 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033795 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001858 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246286 -0.041649 -0.036360 0.002296 -0.000065 0.000432 20 O -0.036360 0.002296 0.246286 -0.041649 0.000432 -0.000065 21 C -0.059601 0.006308 -0.059601 0.006309 -0.000365 -0.000365 22 H 0.003252 0.000260 0.003252 0.000260 -0.000004 -0.000004 23 H 0.001235 -0.000527 0.001235 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327552 -0.036319 -0.025572 3 C 0.327552 -0.036319 -0.025572 -0.043914 0.001133 0.001518 4 C -0.029883 0.005205 -0.004543 -0.030770 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 13 C 5.111681 0.360620 0.367223 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111679 0.360620 0.367223 17 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001422 2 C -0.049862 0.000024 0.000408 -0.000444 0.002649 3 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 4 C -0.000935 0.005344 0.001171 0.000368 0.001422 5 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.246286 -0.036360 -0.059601 0.003252 0.001235 8 H -0.041649 0.002296 0.006308 0.000260 -0.000527 9 C -0.036360 0.246286 -0.059601 0.003252 0.001235 10 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 11 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247639 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247637 0.264798 -0.034085 -0.049625 21 C 0.264797 0.264798 4.639603 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627353 -0.069858 23 H -0.049626 -0.049625 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113997 2 C -0.147984 3 C -0.147984 4 C -0.113997 5 H 0.131078 6 H 0.131078 7 C 0.129724 8 H 0.133402 9 C 0.129724 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508717 20 O -0.508716 21 C 0.211413 22 H 0.138805 23 H 0.126466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016118 3 C -0.016119 4 C 0.017081 7 C 0.263126 9 C 0.263126 13 C 0.006286 16 C 0.006286 19 O -0.508717 20 O -0.508716 21 C 0.476685 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= -6.8157 XXY= 0.0000 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7036 YYYY= -445.6099 ZZZZ= -349.6680 XXXY= 0.0001 XXXZ= 5.4136 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -2.3189 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066166540D+02 E-N=-2.515053763004D+03 KE= 4.960199770535D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d)|C9H12O2|WL5015|09- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-0.6280936673,0.6694983799,1.487 1104506|C,-0.7331311034,1.2945956062,0.1154665735|C,-0.7333053704,-1.2 94514983,0.1156384444|C,-0.6281878182,-0.6692505038,1.4871995582|H,-0. 5584885998,1.2779415143,2.3847516972|H,-0.5586682485,-1.2775842023,2.3 8492155|C,0.434854266,0.7768060968,-0.7609419342|H,0.339382523,1.18764 71211,-1.7736751106|C,0.4347482896,-0.7769994268,-0.7608403926|H,0.339 2174637,-1.1879606573,-1.7735189048|H,-0.714420115,-2.3877621045,0.149 7743002|H,-0.714094379,2.3878446027,0.1494581565|C,-2.0391805753,-0.77 79050376,-0.5573342888|H,-2.1039154728,-1.1685064376,-1.5808744627|H,- 2.90401435,-1.1695600642,-0.0134552871|C,-2.0390774773,0.7780738024,-0 .5574339573|H,-2.1037676171,1.168551654,-1.5810240117|H,-2.9038562656, 1.1699125275,-0.0135998139|O,1.7232612221,1.143673854,-0.2751944767|O, 1.7231101481,-1.143977905,-0.2750546601|C,2.3434353117,-0.0001607742,0 .2771690262|H,3.4026342301,-0.0002485272,-0.0073956472|H,2.2468176053, -0.0000855353,1.372661191||Version=EM64W-G09RevD.01|State=1-A|HF=-500. 5857096|RMSD=4.216e-009|RMSF=2.684e-005|Dipole=-0.659005,0.0000433,0.0 375121|Quadrupole=-0.6956053,-1.3340983,2.0297035,0.0000533,1.4606062, 0.0001061|PG=C01 [X(C9H12O2)]||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 9 minutes 26.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 16:38:08 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-opt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6280936673,0.6694983799,1.4871104506 C,0,-0.7331311034,1.2945956062,0.1154665735 C,0,-0.7333053704,-1.294514983,0.1156384444 C,0,-0.6281878182,-0.6692505038,1.4871995582 H,0,-0.5584885998,1.2779415143,2.3847516972 H,0,-0.5586682485,-1.2775842023,2.38492155 C,0,0.434854266,0.7768060968,-0.7609419342 H,0,0.339382523,1.1876471211,-1.7736751106 C,0,0.4347482896,-0.7769994268,-0.7608403926 H,0,0.3392174637,-1.1879606573,-1.7735189048 H,0,-0.714420115,-2.3877621045,0.1497743002 H,0,-0.714094379,2.3878446027,0.1494581565 C,0,-2.0391805753,-0.7779050376,-0.5573342888 H,0,-2.1039154728,-1.1685064376,-1.5808744627 H,0,-2.90401435,-1.1695600642,-0.0134552871 C,0,-2.0390774773,0.7780738024,-0.5574339573 H,0,-2.1037676171,1.168551654,-1.5810240117 H,0,-2.9038562656,1.1699125275,-0.0135998139 O,0,1.7232612221,1.143673854,-0.2751944767 O,0,1.7231101481,-1.143977905,-0.2750546601 C,0,2.3434353117,-0.0001607742,0.2771690262 H,0,3.4026342301,-0.0002485272,-0.0073956472 H,0,2.2468176053,-0.0000855353,1.372661191 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5538 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.425 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.425 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.556 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5124 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.8343 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.2598 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.7825 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0768 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.0691 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.8346 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.2598 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.7827 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0766 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.069 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4404 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0472 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5124 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3556 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5188 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.7503 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9964 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 107.2746 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9215 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5188 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.3556 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.7506 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9964 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9215 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 107.2743 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.5383 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2239 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.3728 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.8328 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8463 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.98 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.3727 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.5385 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2239 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8462 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.98 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.8328 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.7576 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.7576 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.035 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8076 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5274 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8076 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5277 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0782 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.1268 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.0752 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7487 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.8245 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.8761 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.2999 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9499 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9496 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.2903 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.2166 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.8132 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.0768 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.8495 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 60.8197 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.0058 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.0679 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0978 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7008 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.3723 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.9375 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.9707 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.7008 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -176.391 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.788 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.5404 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.1498 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.1263 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -122.8247 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.0751 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.876 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7491 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.2999 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.2164 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -177.2901 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.8136 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.8495 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.0767 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -60.8196 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.0681 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.0056 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0981 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.372 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9379 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7005 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.7004 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 176.3905 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.9711 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.5408 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.1493 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7877 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0001 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 121.496 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -122.4587 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.4963 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0002 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 116.0451 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 122.4581 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -116.0458 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0004 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 106.8091 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -132.1241 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -12.8624 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -106.8085 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 12.8631 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 132.1248 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0003 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.88 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.5728 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.8793 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0004 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.5476 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.5734 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -118.5469 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0003 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 21.4764 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 139.4499 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -99.5675 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -21.4767 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -139.4502 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 99.5671 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628094 0.669498 1.487110 2 6 0 -0.733131 1.294596 0.115467 3 6 0 -0.733305 -1.294515 0.115638 4 6 0 -0.628188 -0.669251 1.487200 5 1 0 -0.558489 1.277942 2.384752 6 1 0 -0.558668 -1.277584 2.384922 7 6 0 0.434854 0.776806 -0.760942 8 1 0 0.339383 1.187647 -1.773675 9 6 0 0.434748 -0.776999 -0.760840 10 1 0 0.339217 -1.187961 -1.773519 11 1 0 -0.714420 -2.387762 0.149774 12 1 0 -0.714094 2.387845 0.149458 13 6 0 -2.039181 -0.777905 -0.557334 14 1 0 -2.103915 -1.168506 -1.580874 15 1 0 -2.904014 -1.169560 -0.013455 16 6 0 -2.039077 0.778074 -0.557434 17 1 0 -2.103768 1.168552 -1.581024 18 1 0 -2.903856 1.169913 -0.013600 19 8 0 1.723261 1.143674 -0.275194 20 8 0 1.723110 -1.143978 -0.275055 21 6 0 2.343435 -0.000161 0.277169 22 1 0 3.402634 -0.000249 -0.007396 23 1 0 2.246818 -0.000086 1.372661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 H 1.086650 2.276056 3.434671 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555526 7 C 2.488998 1.549318 2.534435 2.876678 3.336653 8 H 3.440525 2.174990 3.298681 3.875250 4.255213 9 C 2.876677 2.534435 1.549318 2.489001 3.886393 10 H 3.875248 3.298679 2.174988 3.440526 4.917089 11 H 3.338078 3.682565 1.093943 2.179317 4.296140 12 H 2.179317 1.093943 3.682565 3.338078 2.500527 13 C 2.875047 2.540410 1.557269 2.486529 3.882631 14 H 3.868959 3.289908 2.184630 3.440946 4.909139 15 H 3.288411 3.286551 2.178131 2.771581 4.152487 16 C 2.486529 1.557269 2.540412 2.875045 3.331436 17 H 3.440947 2.184631 3.289913 3.868960 4.257609 18 H 2.771577 2.178130 3.286548 3.288402 3.356264 19 O 2.976480 2.491838 3.483136 3.452831 3.507096 20 O 3.452837 3.483141 2.491843 2.976493 4.259807 21 C 3.277558 3.341826 3.341823 3.277560 3.807442 22 H 4.350733 4.335467 4.335465 4.350736 4.800691 23 H 2.954074 3.483796 3.483789 2.954075 3.244599 6 7 8 9 10 6 H 0.000000 7 C 3.886395 0.000000 8 H 4.917091 1.097057 0.000000 9 C 3.336657 1.553806 2.212412 0.000000 10 H 4.255215 2.212412 2.375608 1.097057 0.000000 11 H 2.500527 3.487797 4.194486 2.178156 2.499746 12 H 4.296140 2.178154 2.499746 3.487796 4.194483 13 C 3.331436 2.929067 3.316692 2.482285 2.702597 14 H 4.257608 3.301800 3.399755 2.696395 2.450794 15 H 3.356267 3.936384 4.378861 3.443839 3.690083 16 C 3.882628 2.482288 2.702603 2.929068 3.316691 17 H 4.909138 2.696405 2.450808 3.301808 3.399762 18 H 4.152475 3.443841 3.690092 3.936383 4.378859 19 O 4.259802 1.424968 2.040220 2.363282 3.097914 20 O 3.507112 2.363282 3.097909 1.424969 2.040218 21 C 3.807445 2.307387 3.103720 2.307386 3.103720 22 H 4.800696 3.159013 3.730194 3.159014 3.730198 23 H 3.244599 2.905002 3.866322 2.904999 3.866321 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201507 3.503909 0.000000 14 H 2.532277 4.192050 1.097449 0.000000 15 H 2.510973 4.180600 1.094137 1.759819 0.000000 16 C 3.503909 2.201508 1.555979 2.200184 2.199388 17 H 4.192054 2.532279 2.200183 2.337058 2.926505 18 H 4.180595 2.510977 2.199387 2.926510 2.339473 19 O 4.312068 2.769295 4.234151 4.658139 5.179888 20 O 2.769302 4.312070 3.790583 4.043747 4.634584 21 C 3.881668 3.881671 4.528643 4.959464 5.384021 22 H 4.761834 4.761832 5.524539 5.844891 6.414136 23 H 3.995670 3.995677 4.764417 5.386786 5.460775 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 O 3.790582 4.043756 4.634581 0.000000 20 O 4.234156 4.658148 5.179891 2.287652 0.000000 21 C 4.528645 4.959474 5.384021 1.413534 1.413532 22 H 5.524541 5.844900 6.414136 2.049529 2.049527 23 H 4.764420 5.386795 5.460774 2.073096 2.073096 21 22 23 21 C 0.000000 22 H 1.096759 0.000000 23 H 1.099745 1.800130 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632217 0.669382 1.479897 2 6 0 -0.731377 1.294556 0.107850 3 6 0 -0.731374 -1.294555 0.107865 4 6 0 -0.632219 -0.669366 1.479905 5 1 0 -0.566528 1.277776 2.377867 6 1 0 -0.566532 -1.277750 2.377882 7 6 0 0.440415 0.776899 -0.763541 8 1 0 0.349286 1.187795 -1.776652 9 6 0 0.440416 -0.776906 -0.763533 10 1 0 0.349284 -1.187813 -1.776639 11 1 0 -0.712561 -2.387803 0.142017 12 1 0 -0.712563 2.387804 0.141990 13 6 0 -2.034368 -0.777994 -0.570705 14 1 0 -2.094659 -1.168538 -1.594539 15 1 0 -2.901514 -1.169741 -0.030587 16 6 0 -2.034372 0.777985 -0.570711 17 1 0 -2.094671 1.168520 -1.594547 18 1 0 -2.901517 1.169731 -0.030590 19 8 0 1.726689 1.143826 -0.272216 20 8 0 1.726695 -1.143826 -0.272214 21 6 0 2.344552 0.000001 0.282750 22 1 0 3.404969 0.000003 0.002759 23 1 0 2.243208 0.000003 1.377815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406885 1.1622972 1.0592402 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066166540 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.35D-13 8.48D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.75D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.360505 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360505 5.082383 0.008009 -0.045470 -0.042708 0.005446 3 C -0.045469 0.008009 5.082384 0.360505 0.005446 -0.042708 4 C 0.664726 -0.045470 0.360505 4.941697 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.026687 0.343219 -0.048107 -0.028431 0.002309 0.000063 8 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 9 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.002309 10 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 11 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 12 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 13 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.003026 14 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 15 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 16 C -0.029883 0.327552 -0.043914 -0.030770 0.003026 -0.000116 17 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 19 O 0.005344 -0.049862 0.000023 -0.000935 0.000132 -0.000027 20 O -0.000935 0.000024 -0.049861 0.005344 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026687 0.005960 -0.028431 0.000872 0.006232 -0.036686 2 C 0.343219 -0.064674 -0.048107 0.002838 0.000148 0.369219 3 C -0.048107 0.002838 0.343219 -0.064674 0.369219 0.000148 4 C -0.028431 0.000872 -0.026687 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892629 0.365725 0.331144 -0.034798 0.005480 -0.037270 8 H 0.365725 0.627301 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331144 -0.034798 4.892629 0.365725 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365725 0.627300 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033795 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001858 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033795 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001858 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246286 -0.041649 -0.036360 0.002296 -0.000065 0.000432 20 O -0.036360 0.002296 0.246286 -0.041650 0.000432 -0.000065 21 C -0.059601 0.006308 -0.059601 0.006309 -0.000365 -0.000365 22 H 0.003252 0.000260 0.003252 0.000260 -0.000004 -0.000004 23 H 0.001235 -0.000527 0.001235 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327552 -0.036319 -0.025572 3 C 0.327552 -0.036319 -0.025572 -0.043914 0.001133 0.001518 4 C -0.029883 0.005205 -0.004543 -0.030770 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 13 C 5.111682 0.360620 0.367223 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111680 0.360620 0.367223 17 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001422 2 C -0.049862 0.000024 0.000408 -0.000444 0.002649 3 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 4 C -0.000935 0.005344 0.001171 0.000368 0.001422 5 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.246286 -0.036360 -0.059601 0.003252 0.001235 8 H -0.041649 0.002296 0.006308 0.000260 -0.000527 9 C -0.036360 0.246286 -0.059601 0.003252 0.001235 10 H 0.002296 -0.041650 0.006309 0.000260 -0.000527 11 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247639 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247637 0.264798 -0.034085 -0.049625 21 C 0.264797 0.264798 4.639603 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627353 -0.069858 23 H -0.049626 -0.049625 0.358832 -0.069858 0.673621 Mulliken charges: 1 1 C -0.113997 2 C -0.147983 3 C -0.147984 4 C -0.113998 5 H 0.131078 6 H 0.131078 7 C 0.129724 8 H 0.133402 9 C 0.129724 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508717 20 O -0.508716 21 C 0.211413 22 H 0.138805 23 H 0.126466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017081 2 C -0.016118 3 C -0.016118 4 C 0.017080 7 C 0.263126 9 C 0.263126 13 C 0.006286 16 C 0.006286 19 O -0.508717 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C -0.035100 2 C 0.049086 3 C 0.049084 4 C -0.035101 5 H 0.011830 6 H 0.011831 7 C 0.434934 8 H -0.070862 9 C 0.434935 10 H -0.070861 11 H -0.043183 12 H -0.043183 13 C 0.091033 14 H -0.042335 15 H -0.040329 16 C 0.091033 17 H -0.042335 18 H -0.040329 19 O -0.688288 20 O -0.688289 21 C 0.839487 22 H -0.079993 23 H -0.093063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023270 2 C 0.005903 3 C 0.005901 4 C -0.023271 7 C 0.364071 9 C 0.364074 13 C 0.008369 16 C 0.008369 19 O -0.688288 20 O -0.688289 21 C 0.666430 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= -6.8157 XXY= 0.0000 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7037 YYYY= -445.6099 ZZZZ= -349.6679 XXXY= 0.0001 XXXZ= 5.4136 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -2.3189 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066166540D+02 E-N=-2.515053760555D+03 KE= 4.960199761999D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8854 -0.0003 0.0005 0.0005 8.7559 9.6992 Low frequencies --- 82.0104 179.8629 221.6560 Diagonal vibrational polarizability: 11.8388631 3.6652436 7.4614316 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0102 179.8582 221.6555 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1528 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 2 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 3 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 4 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 5 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 6 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 7 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 8 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 9 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 10 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 11 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 12 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 13 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 14 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 15 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 16 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 17 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 18 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 19 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 20 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 22 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.0774 340.8096 349.4031 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9125 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 -0.04 0.06 0.03 0.12 0.00 0.07 2 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 -0.03 0.00 0.07 3 6 -0.02 0.00 -0.11 0.06 0.05 -0.04 -0.03 0.00 0.07 4 6 0.20 0.00 -0.12 0.04 0.06 -0.03 0.12 0.00 0.07 5 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.37 0.00 0.05 6 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.05 7 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 8 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 9 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 10 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 11 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 12 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 13 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 14 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 15 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 16 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 17 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 0.34 0.00 -0.15 18 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 19 8 -0.10 0.02 0.19 0.21 -0.04 -0.10 -0.07 0.00 -0.01 20 8 -0.10 -0.02 0.20 -0.21 -0.04 0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 -0.02 22 1 -0.04 0.00 -0.18 0.00 -0.32 0.00 -0.08 0.00 -0.02 23 1 0.25 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3576 482.8097 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2703 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 2 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 3 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 4 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 5 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 6 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 7 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 8 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 9 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 10 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 11 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 12 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 13 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 14 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 15 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 16 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 17 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 18 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 19 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 21 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3394 652.8397 733.9139 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.23 0.16 -0.10 -0.07 0.13 0.00 -0.03 2 6 -0.02 0.30 0.00 -0.15 0.07 -0.03 0.01 0.03 0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 0.03 0.01 -0.03 0.01 4 6 -0.04 -0.01 -0.23 -0.16 -0.10 0.07 0.13 0.00 -0.03 5 1 0.23 -0.22 -0.10 0.38 -0.09 -0.10 -0.66 -0.03 0.05 6 1 0.23 0.22 -0.10 -0.38 -0.09 0.10 -0.66 0.03 0.05 7 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 -0.04 -0.01 0.05 8 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 -0.02 -0.05 0.03 9 6 -0.08 -0.05 0.19 0.06 0.09 0.06 -0.04 0.01 0.05 10 1 -0.07 0.17 0.10 0.00 0.05 0.08 -0.02 0.05 0.03 11 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 0.01 -0.03 0.01 12 1 -0.06 0.30 0.04 -0.13 0.06 0.16 0.01 0.03 0.01 13 6 0.12 -0.04 0.07 0.17 0.08 0.08 -0.07 -0.01 -0.03 14 1 -0.04 0.03 0.05 0.12 -0.02 0.12 0.03 0.01 -0.05 15 1 0.09 0.09 0.11 0.28 -0.01 0.19 -0.09 -0.06 -0.11 16 6 0.12 0.04 0.07 -0.17 0.08 -0.08 -0.07 0.01 -0.03 17 1 -0.04 -0.03 0.05 -0.12 -0.02 -0.12 0.03 -0.01 -0.05 18 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 -0.09 0.06 -0.11 19 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 -0.06 -0.01 20 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 0.06 -0.01 21 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.03 0.00 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 0.06 0.00 0.03 13 14 15 A A A Frequencies -- 744.3308 791.6757 812.5854 Red. masses -- 7.1272 2.1583 4.8431 Frc consts -- 2.3265 0.7970 1.8841 IR Inten -- 3.8480 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 2 6 -0.02 0.05 0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 3 6 -0.02 -0.05 0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 4 6 0.08 0.00 0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 5 1 -0.36 -0.03 0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 6 1 -0.36 0.03 0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 7 6 0.08 0.14 0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 8 1 0.00 0.01 -0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 9 6 0.08 -0.14 0.03 -0.02 0.08 0.15 0.03 0.20 0.09 10 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 0.06 0.23 0.09 11 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 12 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 13 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 14 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 15 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 16 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 17 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 0.06 0.03 0.09 18 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 0.29 0.05 0.18 19 8 0.05 0.40 0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 20 8 0.05 -0.40 0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 21 6 -0.15 0.00 -0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 -0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7070 859.3930 865.8223 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1443 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 2 6 0.03 0.12 0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 5 1 0.04 -0.02 0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 6 1 0.04 0.02 0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 7 6 0.00 0.06 -0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 8 1 0.05 0.13 -0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 9 6 0.00 -0.06 -0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 10 1 0.05 -0.13 -0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 11 1 0.08 -0.12 0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 12 1 0.08 0.12 0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 13 6 -0.02 -0.09 -0.11 0.03 -0.05 0.01 0.10 0.13 0.00 14 1 -0.37 -0.35 0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 15 1 0.04 0.24 0.23 0.09 -0.12 0.06 0.11 0.34 0.17 16 6 -0.02 0.09 -0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 17 1 -0.37 0.35 0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 18 1 0.04 -0.24 0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 19 8 0.00 -0.03 0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 20 8 0.00 0.03 0.01 0.02 0.01 -0.02 0.02 0.02 0.00 21 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.02 22 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 0.05 0.00 0.01 0.00 0.01 0.00 0.06 0.00 0.02 19 20 21 A A A Frequencies -- 916.2204 959.8049 971.3698 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2327 0.0114 0.7731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 0.04 0.15 -0.11 0.00 0.03 2 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 3 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 4 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 5 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 6 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 7 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 8 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 9 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 10 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 11 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 12 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 13 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 14 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 15 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 16 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 17 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 18 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 19 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 20 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5435 999.6211 1003.2438 Red. masses -- 3.1319 4.9522 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1158 9.9722 3.6495 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 2 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 3 6 -0.05 -0.05 0.02 0.07 0.01 0.02 0.09 -0.08 0.08 4 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 5 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 6 1 0.08 -0.05 -0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 7 6 -0.11 0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 8 1 -0.39 0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 9 6 0.11 0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 10 1 0.39 0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 11 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 12 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 13 6 0.00 0.01 0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 14 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 15 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 16 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 17 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 18 1 0.14 0.01 0.14 0.01 0.11 -0.01 0.22 0.14 0.17 19 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 20 8 0.05 0.11 0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1035.0226 1050.6208 1055.8824 Red. masses -- 3.8594 2.7355 2.4472 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1448 8.9833 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 2 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 3 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 4 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 5 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 6 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 7 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 8 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 9 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 10 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 11 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 12 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 13 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 14 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 15 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 16 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 17 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 18 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 19 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 23 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.7013 1114.8395 1140.4498 Red. masses -- 6.9742 1.7387 2.7902 Frc consts -- 5.0510 1.2732 2.1381 IR Inten -- 18.0139 0.1833 165.7543 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.01 0.03 -0.01 0.01 0.00 0.00 2 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 -0.03 0.00 0.00 3 6 0.06 0.02 0.01 0.03 -0.01 -0.11 -0.03 0.00 0.00 4 6 -0.03 0.00 0.03 -0.01 0.03 0.01 0.01 0.00 0.00 5 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 6 1 0.02 -0.07 -0.02 0.01 0.18 0.11 -0.02 0.03 0.02 7 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 8 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 9 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 10 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 11 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 12 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 13 6 0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 14 1 0.00 0.05 -0.01 0.26 0.10 0.05 0.03 -0.02 0.02 15 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 16 6 -0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 17 1 0.00 0.05 0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 18 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 19 8 -0.18 0.08 -0.11 0.00 0.00 0.02 0.11 -0.05 0.11 20 8 0.18 0.08 0.11 0.00 0.00 -0.02 0.11 0.05 0.11 21 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8561 1175.9757 1195.8863 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5715 14.4135 112.9508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 4 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 5 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 6 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 0.03 0.10 0.05 7 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 8 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 9 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 10 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 11 1 0.07 -0.01 0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 12 1 0.07 0.01 0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 13 6 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 14 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 15 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 16 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 17 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 18 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 0.13 0.19 0.06 19 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 20 8 0.01 0.01 0.01 -0.04 0.01 0.02 0.09 0.01 0.03 21 6 0.00 0.00 -0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 0.02 0.00 0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 23 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 34 35 36 A A A Frequencies -- 1212.2295 1223.0186 1262.4161 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 3 6 -0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 -0.03 0.01 6 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 7 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 8 1 0.02 0.02 0.01 0.01 -0.09 -0.03 0.10 0.17 0.03 9 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 10 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 -0.10 0.17 -0.03 11 1 0.21 0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 12 1 0.21 -0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 13 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 14 1 -0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 15 1 0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 16 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 17 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 0.30 0.08 18 1 0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 19 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1271.8317 1284.1748 1326.5221 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 3 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 5 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 6 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 7 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 8 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 9 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 10 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 11 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 12 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 13 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 14 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 15 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 16 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 17 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 18 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2453 1357.9294 1359.2494 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 2 6 0.01 -0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 3 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 4 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 5 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 6 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 7 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 8 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 9 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 10 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 11 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 12 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 13 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 14 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 15 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.32 0.11 16 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 17 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 18 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 19 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 20 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 43 44 45 A A A Frequencies -- 1369.1235 1377.1701 1416.8266 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 2 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 3 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 4 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 5 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 6 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 7 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 8 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 9 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 10 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 11 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 12 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 13 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 14 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 15 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 16 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 17 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 18 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 19 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 20 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9340 1457.1128 1517.7674 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.04 -0.09 -0.01 0.00 -0.01 -0.01 0.01 -0.01 3 6 0.01 0.04 0.09 0.01 0.00 0.01 0.01 0.01 0.01 4 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 6 1 0.01 0.39 0.18 0.00 0.02 0.01 0.00 0.03 0.01 7 6 0.04 -0.04 -0.01 0.05 0.02 0.01 0.01 0.00 0.00 8 1 -0.35 0.18 0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 9 6 -0.04 -0.04 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 10 1 0.35 0.18 -0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 11 1 0.00 0.04 -0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 12 1 0.00 0.04 0.23 0.04 0.00 -0.01 0.01 0.01 0.01 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 14 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 15 1 -0.01 0.07 0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 17 1 0.08 0.19 0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 18 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 19 8 0.01 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6864 1693.7265 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5879 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 8 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.05 0.02 -0.01 11 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.07 0.28 12 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 0.28 13 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 15 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 16 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 18 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 0.01 0.00 0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0833 3042.4283 3046.0015 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8887 IR Inten -- 105.7858 1.1412 32.8142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 8 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 9 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 10 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 14 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 15 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 16 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 17 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 18 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -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 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9041 3061.7866 3075.8311 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0136 102.5516 88.4870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 8 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 9 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 10 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 11 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 12 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 13 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 14 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 15 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 16 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 17 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 18 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 23 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 58 59 60 A A A Frequencies -- 3093.4881 3098.4033 3099.9985 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4497 68.3977 10.5901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 6 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 11 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 12 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 13 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 14 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 15 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 16 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 17 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 18 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3113.2462 3185.5561 3207.7021 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5172 7.6401 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 5 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 6 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378601552.736431703.80735 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50107 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.24 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.90 4377.37 4382.51 4396.76 4405.22 4425.43 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150380D-76 -76.822811 -176.891059 Total V=0 0.147912D+16 15.170004 34.930225 Vib (Bot) 0.372550D-90 -90.428815 -208.220041 Vib (Bot) 1 0.251040D+01 0.399744 0.920444 Vib (Bot) 2 0.111677D+01 0.047964 0.110442 Vib (Bot) 3 0.891771D+00 -0.049746 -0.114545 Vib (Bot) 4 0.885554D+00 -0.052785 -0.121542 Vib (Bot) 5 0.544556D+00 -0.263957 -0.607784 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062568 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366437D+02 1.564000 3.601243 Vib (V=0) 1 0.305971D+01 0.485681 1.118321 Vib (V=0) 2 0.172359D+01 0.236435 0.544411 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180974 0.416708 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000765 -0.000043735 0.000021324 2 6 0.000002657 0.000024187 -0.000058626 3 6 0.000001727 -0.000024237 -0.000058830 4 6 0.000001693 0.000043887 0.000021238 5 1 0.000001099 0.000011030 0.000005420 6 1 0.000001210 -0.000011055 0.000005472 7 6 -0.000056294 -0.000081776 -0.000014314 8 1 -0.000008321 -0.000006842 0.000005217 9 6 -0.000055584 0.000081729 -0.000014369 10 1 -0.000008500 0.000006882 0.000005110 11 1 0.000002486 0.000015212 0.000005291 12 1 0.000002218 -0.000015229 0.000005291 13 6 -0.000011480 -0.000032032 0.000011119 14 1 0.000003021 0.000002709 0.000004475 15 1 0.000009766 0.000003202 -0.000003575 16 6 -0.000011540 0.000031814 0.000011095 17 1 0.000003173 -0.000002576 0.000004486 18 1 0.000009759 -0.000003185 -0.000003622 19 8 0.000045684 -0.000012272 0.000043471 20 8 0.000044794 0.000011525 0.000043468 21 6 -0.000004056 0.000000844 -0.000060956 22 1 0.000015740 0.000000018 0.000024652 23 1 0.000009985 -0.000000099 -0.000002835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081776 RMS 0.000026839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066441 RMS 0.000011593 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014808 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R5 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R13 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R14 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R15 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R16 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R17 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R18 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00008 -0.00008 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A7 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A10 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A13 1.91607 0.00000 0.00000 0.00002 0.00002 1.91609 A14 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A20 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A21 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A22 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A23 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A24 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A25 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A26 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A27 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A28 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A29 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A31 1.91180 0.00000 0.00000 0.00000 0.00000 1.91181 A32 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A33 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A35 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A36 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A37 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A39 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A40 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A41 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00025 -0.00025 1.92097 D1 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D2 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D3 1.00791 0.00001 0.00000 0.00008 0.00008 1.00798 D4 2.14369 0.00000 0.00000 0.00002 0.00002 2.14371 D5 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D6 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D9 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D12 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D13 -1.09630 0.00000 0.00000 -0.00003 -0.00003 -1.09633 D14 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D15 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D16 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D17 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D18 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D19 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D20 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D21 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D22 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D23 1.08159 -0.00001 0.00000 -0.00011 -0.00011 1.08148 D24 -1.04198 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D25 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D26 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D27 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D28 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D29 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D30 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D31 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D32 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D33 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D34 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D35 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D36 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D37 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D38 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D39 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D40 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D41 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D42 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D43 3.12585 0.00000 0.00000 -0.00001 -0.00001 3.12585 D44 3.07827 0.00000 0.00000 0.00001 0.00001 3.07828 D45 -1.16829 0.00000 0.00000 0.00006 0.00006 -1.16822 D46 0.95470 0.00001 0.00000 0.00007 0.00007 0.95477 D47 1.04197 0.00000 0.00000 0.00006 0.00006 1.04203 D48 3.07859 0.00000 0.00000 0.00011 0.00011 3.07871 D49 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D50 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D51 0.99744 0.00000 0.00000 0.00000 0.00000 0.99744 D52 3.12043 0.00000 0.00000 0.00001 0.00001 3.12044 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12050 0.00000 0.00000 0.00001 0.00001 2.12052 D55 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D56 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D59 2.13730 0.00000 0.00000 -0.00005 -0.00005 2.13724 D60 -2.02538 0.00000 0.00000 -0.00004 -0.00004 -2.02542 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 1.86417 0.00001 0.00000 0.00045 0.00045 1.86462 D63 -2.30600 0.00001 0.00000 0.00038 0.00038 -2.30562 D64 -0.22449 0.00000 0.00000 0.00039 0.00039 -0.22410 D65 -1.86416 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D66 0.22450 0.00000 0.00000 -0.00040 -0.00040 0.22410 D67 2.30601 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D70 -2.10439 0.00000 0.00000 -0.00002 -0.00002 -2.10441 D71 -2.10974 0.00000 0.00000 0.00003 0.00003 -2.10971 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 2.06905 0.00000 0.00000 0.00002 0.00002 2.06907 D74 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D75 -2.06903 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 0.37483 -0.00001 0.00000 -0.00066 -0.00066 0.37417 D78 2.43386 0.00001 0.00000 -0.00035 -0.00035 2.43351 D79 -1.73778 0.00000 0.00000 -0.00061 -0.00061 -1.73839 D80 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D81 -2.43387 -0.00001 0.00000 0.00036 0.00036 -2.43351 D82 1.73777 0.00000 0.00000 0.00061 0.00061 1.73839 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001254 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-6.055719D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5124 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8343 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2598 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7825 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0768 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0691 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8346 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2598 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7827 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0766 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5124 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3556 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7503 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9964 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2746 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9215 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3556 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7506 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9964 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9215 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2743 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5383 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2239 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8463 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.98 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3727 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5385 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2239 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8462 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.98 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8328 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.035 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5274 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8076 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5277 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0782 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1268 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0752 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7487 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8245 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8761 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2999 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9499 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9496 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2903 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2166 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8132 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0768 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8495 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8197 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0058 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0679 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0978 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7008 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3723 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9375 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9707 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7008 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.391 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.788 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5404 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1498 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1263 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8247 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0751 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.876 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7491 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2999 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2164 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2901 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8136 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8495 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0767 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8196 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0681 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0056 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0981 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.372 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9379 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7005 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7004 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3905 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9711 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5408 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1493 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7877 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0001 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.496 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4587 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4963 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0002 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0451 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4581 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0458 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0004 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8091 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1241 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8624 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8085 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8631 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.1248 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0003 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.88 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5728 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8793 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0004 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5476 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5734 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5469 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0003 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.4764 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4499 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5675 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4767 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4502 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 99.5671 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d)|C9H12O2|WL5015|09- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.6280936673,0.6694983799,1.48 71104506|C,-0.7331311034,1.2945956062,0.1154665735|C,-0.7333053704,-1. 294514983,0.1156384444|C,-0.6281878182,-0.6692505038,1.4871995582|H,-0 .5584885998,1.2779415143,2.3847516972|H,-0.5586682485,-1.2775842023,2. 38492155|C,0.434854266,0.7768060968,-0.7609419342|H,0.339382523,1.1876 471211,-1.7736751106|C,0.4347482896,-0.7769994268,-0.7608403926|H,0.33 92174637,-1.1879606573,-1.7735189048|H,-0.714420115,-2.3877621045,0.14 97743002|H,-0.714094379,2.3878446027,0.1494581565|C,-2.0391805753,-0.7 779050376,-0.5573342888|H,-2.1039154728,-1.1685064376,-1.5808744627|H, 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IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 10 minutes 9.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 16:48:17 2018.