Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14468. 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 28-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition Stat es\Excerise 2\Endo\Product\endo_product_min_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72393 -1.30238 0.09892 H -0.70696 -2.40844 0.14455 C -0.60033 -0.67073 1.46969 H -0.52218 -1.30966 2.33464 C -0.60032 0.67064 1.46973 H -0.52216 1.30951 2.33472 C -0.7239 1.30237 0.099 H -0.7069 2.40843 0.1447 C -2.04028 -0.77323 -0.53639 C -2.04028 0.77329 -0.53632 H -2.15657 -1.16532 -1.56049 H -2.90162 1.15586 0.03948 H -2.1566 1.16548 -1.56038 H -2.90165 -1.15585 0.03934 C 2.3254 0. 0.33506 C 0.42769 0.77935 -0.8026 C 0.42769 -0.77932 -0.80263 H 2.10697 0.00001 1.41226 H 0.40478 1.2338 -1.8108 H 0.40483 -1.23373 -1.81084 H 3.38832 -0.00001 0.05858 O 1.72244 -1.15207 -0.28327 O 1.72247 1.15207 -0.2833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 estimate D2E/DX2 ! ! R2 R(1,3) 1.5143 estimate D2E/DX2 ! ! R3 R(1,9) 1.5545 estimate D2E/DX2 ! ! R4 R(1,17) 1.5533 estimate D2E/DX2 ! ! R5 R(3,4) 1.0782 estimate D2E/DX2 ! ! R6 R(3,5) 1.3414 estimate D2E/DX2 ! ! R7 R(5,6) 1.0782 estimate D2E/DX2 ! ! R8 R(5,7) 1.5143 estimate D2E/DX2 ! ! R9 R(7,8) 1.1071 estimate D2E/DX2 ! ! R10 R(7,10) 1.5545 estimate D2E/DX2 ! ! R11 R(7,16) 1.5533 estimate D2E/DX2 ! ! R12 R(9,10) 1.5465 estimate D2E/DX2 ! ! R13 R(9,11) 1.1027 estimate D2E/DX2 ! ! R14 R(9,14) 1.1044 estimate D2E/DX2 ! ! R15 R(10,12) 1.1044 estimate D2E/DX2 ! ! R16 R(10,13) 1.1027 estimate D2E/DX2 ! ! R17 R(15,18) 1.0991 estimate D2E/DX2 ! ! R18 R(15,21) 1.0983 estimate D2E/DX2 ! ! R19 R(15,22) 1.4399 estimate D2E/DX2 ! ! R20 R(15,23) 1.4398 estimate D2E/DX2 ! ! R21 R(16,17) 1.5587 estimate D2E/DX2 ! ! R22 R(16,19) 1.1061 estimate D2E/DX2 ! ! R23 R(16,23) 1.444 estimate D2E/DX2 ! ! R24 R(17,20) 1.1061 estimate D2E/DX2 ! ! R25 R(17,22) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.219 estimate D2E/DX2 ! ! A2 A(2,1,9) 111.709 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.425 estimate D2E/DX2 ! ! A4 A(3,1,9) 107.2821 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.9304 estimate D2E/DX2 ! ! A6 A(9,1,17) 106.0217 estimate D2E/DX2 ! ! A7 A(1,3,4) 119.0068 estimate D2E/DX2 ! ! A8 A(1,3,5) 114.6539 estimate D2E/DX2 ! ! A9 A(4,3,5) 126.3393 estimate D2E/DX2 ! ! A10 A(3,5,6) 126.3394 estimate D2E/DX2 ! ! A11 A(3,5,7) 114.6539 estimate D2E/DX2 ! ! A12 A(6,5,7) 119.0067 estimate D2E/DX2 ! ! A13 A(5,7,8) 112.2188 estimate D2E/DX2 ! ! A14 A(5,7,10) 107.2814 estimate D2E/DX2 ! ! A15 A(5,7,16) 108.9313 estimate D2E/DX2 ! ! A16 A(8,7,10) 111.7095 estimate D2E/DX2 ! ! A17 A(8,7,16) 110.4246 estimate D2E/DX2 ! ! A18 A(10,7,16) 106.0216 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.9001 estimate D2E/DX2 ! ! A20 A(1,9,11) 110.3537 estimate D2E/DX2 ! ! A21 A(1,9,14) 109.2362 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.8301 estimate D2E/DX2 ! ! A23 A(10,9,14) 110.2682 estimate D2E/DX2 ! ! A24 A(11,9,14) 106.1819 estimate D2E/DX2 ! ! A25 A(7,10,9) 109.8999 estimate D2E/DX2 ! ! A26 A(7,10,12) 109.2359 estimate D2E/DX2 ! ! A27 A(7,10,13) 110.3544 estimate D2E/DX2 ! ! A28 A(9,10,12) 110.268 estimate D2E/DX2 ! ! A29 A(9,10,13) 110.8303 estimate D2E/DX2 ! ! A30 A(12,10,13) 106.1816 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.0433 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.734 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.7351 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.2874 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.2872 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.2858 estimate D2E/DX2 ! ! A37 A(7,16,17) 109.6782 estimate D2E/DX2 ! ! A38 A(7,16,19) 112.0474 estimate D2E/DX2 ! ! A39 A(7,16,23) 111.662 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.2569 estimate D2E/DX2 ! ! A41 A(17,16,23) 104.9592 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.9054 estimate D2E/DX2 ! ! A43 A(1,17,16) 109.6781 estimate D2E/DX2 ! ! A44 A(1,17,20) 112.0483 estimate D2E/DX2 ! ! A45 A(1,17,22) 111.6607 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2567 estimate D2E/DX2 ! ! A47 A(16,17,22) 104.9595 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.9058 estimate D2E/DX2 ! ! A49 A(15,22,17) 108.8688 estimate D2E/DX2 ! ! A50 A(15,23,16) 108.8687 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.7062 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.2842 estimate D2E/DX2 ! ! D3 D(9,1,3,4) 122.3555 estimate D2E/DX2 ! ! D4 D(9,1,3,5) -57.6542 estimate D2E/DX2 ! ! D5 D(17,1,3,4) -123.2961 estimate D2E/DX2 ! ! D6 D(17,1,3,5) 56.6942 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 178.1191 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -59.3567 estimate D2E/DX2 ! ! D9 D(2,1,9,14) 57.0202 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 54.7434 estimate D2E/DX2 ! ! D11 D(3,1,9,11) 177.2676 estimate D2E/DX2 ! ! D12 D(3,1,9,14) -66.3555 estimate D2E/DX2 ! ! D13 D(17,1,9,10) -61.5412 estimate D2E/DX2 ! ! D14 D(17,1,9,11) 60.9831 estimate D2E/DX2 ! ! D15 D(17,1,9,14) 177.36 estimate D2E/DX2 ! ! D16 D(2,1,17,16) -177.4366 estimate D2E/DX2 ! ! D17 D(2,1,17,20) 54.57 estimate D2E/DX2 ! ! D18 D(2,1,17,22) -61.5236 estimate D2E/DX2 ! ! D19 D(3,1,17,16) -53.7735 estimate D2E/DX2 ! ! D20 D(3,1,17,20) 178.2331 estimate D2E/DX2 ! ! D21 D(3,1,17,22) 62.1395 estimate D2E/DX2 ! ! D22 D(9,1,17,16) 61.3924 estimate D2E/DX2 ! ! D23 D(9,1,17,20) -66.601 estimate D2E/DX2 ! ! D24 D(9,1,17,22) 177.3054 estimate D2E/DX2 ! ! D25 D(1,3,5,6) -179.9892 estimate D2E/DX2 ! ! D26 D(1,3,5,7) -0.0003 estimate D2E/DX2 ! ! D27 D(4,3,5,6) 0.0002 estimate D2E/DX2 ! ! D28 D(4,3,5,7) 179.9892 estimate D2E/DX2 ! ! D29 D(3,5,7,8) -179.2832 estimate D2E/DX2 ! ! D30 D(3,5,7,10) 57.6552 estimate D2E/DX2 ! ! D31 D(3,5,7,16) -56.6931 estimate D2E/DX2 ! ! D32 D(6,5,7,8) 0.7066 estimate D2E/DX2 ! ! D33 D(6,5,7,10) -122.355 estimate D2E/DX2 ! ! D34 D(6,5,7,16) 123.2967 estimate D2E/DX2 ! ! D35 D(5,7,10,9) -54.7458 estimate D2E/DX2 ! ! D36 D(5,7,10,12) 66.3525 estimate D2E/DX2 ! ! D37 D(5,7,10,13) -177.2707 estimate D2E/DX2 ! ! D38 D(8,7,10,9) -178.1211 estimate D2E/DX2 ! ! D39 D(8,7,10,12) -57.0228 estimate D2E/DX2 ! ! D40 D(8,7,10,13) 59.354 estimate D2E/DX2 ! ! D41 D(16,7,10,9) 61.5393 estimate D2E/DX2 ! ! D42 D(16,7,10,12) -177.3624 estimate D2E/DX2 ! ! D43 D(16,7,10,13) -60.9856 estimate D2E/DX2 ! ! D44 D(5,7,16,17) 53.7709 estimate D2E/DX2 ! ! D45 D(5,7,16,19) -178.236 estimate D2E/DX2 ! ! D46 D(5,7,16,23) -62.1425 estimate D2E/DX2 ! ! D47 D(8,7,16,17) 177.4343 estimate D2E/DX2 ! ! D48 D(8,7,16,19) -54.5727 estimate D2E/DX2 ! ! D49 D(8,7,16,23) 61.5208 estimate D2E/DX2 ! ! D50 D(10,7,16,17) -61.3945 estimate D2E/DX2 ! ! D51 D(10,7,16,19) 66.5986 estimate D2E/DX2 ! ! D52 D(10,7,16,23) -177.3079 estimate D2E/DX2 ! ! D53 D(1,9,10,7) 0.0015 estimate D2E/DX2 ! ! D54 D(1,9,10,12) -120.4748 estimate D2E/DX2 ! ! D55 D(1,9,10,13) 122.2444 estimate D2E/DX2 ! ! D56 D(11,9,10,7) -122.2405 estimate D2E/DX2 ! ! D57 D(11,9,10,12) 117.2832 estimate D2E/DX2 ! ! D58 D(11,9,10,13) 0.0024 estimate D2E/DX2 ! ! D59 D(14,9,10,7) 120.4784 estimate D2E/DX2 ! ! D60 D(14,9,10,12) 0.0021 estimate D2E/DX2 ! ! D61 D(14,9,10,13) -117.2786 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 94.192 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -138.927 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -24.3979 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -94.1891 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 138.9293 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 24.4001 estimate D2E/DX2 ! ! D68 D(7,16,17,1) 0.0017 estimate D2E/DX2 ! ! D69 D(7,16,17,20) 126.7587 estimate D2E/DX2 ! ! D70 D(7,16,17,22) -120.0848 estimate D2E/DX2 ! ! D71 D(19,16,17,1) -126.7544 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0026 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.1591 estimate D2E/DX2 ! ! D74 D(23,16,17,1) 120.0896 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.1534 estimate D2E/DX2 ! ! D76 D(23,16,17,22) 0.0031 estimate D2E/DX2 ! ! D77 D(7,16,23,15) 103.8976 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -14.8634 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -135.1435 estimate D2E/DX2 ! ! D80 D(1,17,22,15) -103.9021 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 14.8582 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 135.1384 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 -0.723928 -1.302378 0.098921 2 1 0 -0.706962 -2.408442 0.144550 3 6 0 -0.600327 -0.670733 1.469685 4 1 0 -0.522179 -1.309655 2.334642 5 6 0 -0.600317 0.670640 1.469727 6 1 0 -0.522156 1.309508 2.334723 7 6 0 -0.723901 1.302372 0.099004 8 1 0 -0.706901 2.408433 0.144703 9 6 0 -2.040282 -0.773232 -0.536385 10 6 0 -2.040278 0.773293 -0.536316 11 1 0 -2.156566 -1.165319 -1.560488 12 1 0 -2.901620 1.155863 0.039477 13 1 0 -2.156603 1.165476 -1.560378 14 1 0 -2.901646 -1.155853 0.039341 15 6 0 2.325403 0.000001 0.335058 16 6 0 0.427690 0.779350 -0.802600 17 6 0 0.427690 -0.779324 -0.802630 18 1 0 2.106974 0.000005 1.412257 19 1 0 0.404780 1.233796 -1.810795 20 1 0 0.404826 -1.233727 -1.810844 21 1 0 3.388316 -0.000012 0.058575 22 8 0 1.722438 -1.152074 -0.283271 23 8 0 1.722466 1.152072 -0.283297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107135 0.000000 3 C 1.514347 2.187918 0.000000 4 H 2.244817 2.457230 1.078183 0.000000 5 C 2.405658 3.353836 1.341373 2.162349 0.000000 6 H 3.444049 4.319047 2.162350 2.619163 1.078183 7 C 2.604750 3.711132 2.405656 3.444046 1.514345 8 H 3.711132 4.816875 3.353833 4.319043 2.187915 9 C 1.554476 2.217054 2.471496 3.291684 2.860551 10 C 2.538644 3.516354 2.860544 3.858199 2.471484 11 H 2.196560 2.560051 3.442157 4.226593 3.869736 12 H 3.284635 4.187103 3.267705 4.124112 2.752645 13 H 3.300929 4.216768 3.869747 4.895794 3.442154 14 H 2.183455 2.529167 2.752689 3.309671 3.267751 15 C 3.324210 3.877129 3.208919 3.717830 3.208904 16 C 2.544122 3.513765 2.884933 3.886963 2.496415 17 C 1.553256 2.199684 2.496403 3.320539 2.884926 18 H 3.381576 3.914835 2.789743 3.078709 2.789709 19 H 3.369447 4.280799 3.924158 4.951065 3.476951 20 H 2.219460 2.537635 3.476948 4.248548 3.924165 21 H 4.313738 4.751761 4.283733 4.710373 4.283727 22 O 2.480598 2.768298 2.949539 3.452044 3.433727 23 O 3.486439 4.331562 3.433793 4.236996 2.949609 6 7 8 9 10 6 H 0.000000 7 C 2.244814 0.000000 8 H 2.457225 1.107135 0.000000 9 C 3.858209 2.538643 3.516359 0.000000 10 C 3.291669 1.554479 2.217062 1.546525 0.000000 11 H 4.895787 3.300900 4.216741 1.102743 2.195602 12 H 3.309624 2.183453 2.529189 2.189732 1.104449 13 H 4.226579 2.196571 2.560055 2.195605 1.102743 14 H 4.124167 3.284662 4.187140 1.104449 2.189735 15 C 3.717803 3.324176 3.877067 4.518463 4.518456 16 C 3.320553 1.553256 2.199680 2.927843 2.482299 17 C 3.886954 2.544123 3.513763 2.482299 2.927868 18 H 3.078647 3.381515 3.914730 4.647024 4.647000 19 H 4.248560 2.219449 2.537633 3.410368 2.795473 20 H 4.951067 3.369472 4.280821 2.795506 3.410438 21 H 4.710359 4.313718 4.751718 5.515571 5.515571 22 O 4.236919 3.486404 4.331519 3.790204 4.234277 23 O 3.452121 2.480616 2.768294 4.234279 3.790216 11 12 13 14 15 11 H 0.000000 12 H 2.915970 0.000000 13 H 2.330795 1.764845 0.000000 14 H 1.764847 2.311716 2.915949 0.000000 15 C 5.003910 5.361451 5.003937 5.361482 0.000000 16 C 3.321823 3.454730 2.720642 3.941872 2.345840 17 C 2.720610 3.941877 3.321897 3.454731 2.345847 18 H 5.326628 5.320390 5.326628 5.320449 1.099122 19 H 3.518366 3.789705 2.574502 4.479495 3.133006 20 H 2.574507 4.479555 3.518498 3.789724 3.132985 21 H 5.892794 6.395288 5.892834 6.395308 1.098284 22 O 4.083887 5.178093 4.695636 4.635326 1.439852 23 O 4.695573 4.635339 4.083906 5.178129 1.439848 16 17 18 19 20 16 C 0.000000 17 C 1.558674 0.000000 18 H 2.886688 2.886706 0.000000 19 H 1.106121 2.251571 3.848086 0.000000 20 H 2.251568 1.106119 3.848088 2.467523 0.000000 21 H 3.180304 3.180300 1.863945 3.730726 3.730683 22 O 2.382535 1.443970 2.085658 3.124408 2.018972 23 O 1.443968 2.382529 2.085667 2.018966 3.124358 21 22 23 21 H 0.000000 22 O 2.054083 0.000000 23 O 2.054076 2.304146 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 -0.723928 -1.302378 0.098921 2 1 0 -0.706962 -2.408442 0.144550 3 6 0 -0.600327 -0.670733 1.469685 4 1 0 -0.522179 -1.309655 2.334642 5 6 0 -0.600317 0.670640 1.469727 6 1 0 -0.522156 1.309508 2.334723 7 6 0 -0.723901 1.302372 0.099004 8 1 0 -0.706901 2.408433 0.144703 9 6 0 -2.040282 -0.773232 -0.536385 10 6 0 -2.040278 0.773293 -0.536316 11 1 0 -2.156566 -1.165319 -1.560488 12 1 0 -2.901620 1.155864 0.039477 13 1 0 -2.156603 1.165476 -1.560378 14 1 0 -2.901646 -1.155852 0.039341 15 6 0 2.325403 0.000001 0.335058 16 6 0 0.427690 0.779350 -0.802600 17 6 0 0.427690 -0.779324 -0.802630 18 1 0 2.106974 0.000005 1.412257 19 1 0 0.404780 1.233796 -1.810795 20 1 0 0.404826 -1.233727 -1.810844 21 1 0 3.388316 -0.000012 0.058575 22 8 0 1.722438 -1.152074 -0.283271 23 8 0 1.722466 1.152072 -0.283297 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270243 1.1691476 1.0616807 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.368025927124 -2.461137321516 0.186933529655 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.368025927124 -2.461137321516 0.186933529655 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.368025927124 -2.461137321516 0.186933529655 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.368025927124 -2.461137321516 0.186933529655 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -1.335965158332 -4.551295371942 0.273159843372 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -1.335965158332 -4.551295371942 0.273159843372 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -1.134453701900 -1.267501294603 2.777302082474 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -1.134453701900 -1.267501294603 2.777302082474 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -1.134453701900 -1.267501294603 2.777302082474 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -1.134453701900 -1.267501294603 2.777302082474 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.986775571677 -2.474888917825 4.411833929196 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -0.986775571677 -2.474888917825 4.411833929196 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.134434410765 1.267326317441 2.777381450971 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -1.134434410765 1.267326317441 2.777381450971 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -1.134434410765 1.267326317441 2.777381450971 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.134434410765 1.267326317441 2.777381450971 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.986731338899 2.474611849555 4.411986997013 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.986731338899 2.474611849555 4.411986997013 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -1.367974139673 2.461126823110 0.187090376924 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 -1.367974139673 2.461126823110 0.187090376924 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 -1.367974139673 2.461126823110 0.187090376924 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -1.367974139673 2.461126823110 0.187090376924 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.335848470636 4.551279194384 0.273448971471 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.335848470636 4.551279194384 0.273448971471 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.855574325677 -1.461195910677 -1.013620820924 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.855574325677 -1.461195910677 -1.013620820924 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.855574325677 -1.461195910677 -1.013620820924 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.855574325677 -1.461195910677 -1.013620820924 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.855566312659 1.461312796983 -1.013490429821 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.855566312659 1.461312796983 -1.013490429821 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.855566312659 1.461312796983 -1.013490429821 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.855566312659 1.461312796983 -1.013490429821 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.075319354443 -2.202132926797 -2.948895022791 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -4.075319354443 -2.202132926797 -2.948895022791 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -5.483266687075 2.184265576561 0.074600649412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -5.483266687075 2.184265576561 0.074600649412 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -4.075388589908 2.202431295113 -2.948687152916 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -4.075388589908 2.202431295113 -2.948687152916 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.483316498754 -2.184244560441 0.074343646658 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.483316498754 -2.184244560441 0.074343646658 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.394374933818 0.000001414316 0.633167789496 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.394374933818 0.000001414316 0.633167789496 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.394374933818 0.000001414316 0.633167789496 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.394374933818 0.000001414316 0.633167789496 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.808217313845 1.472758143489 -1.516694263390 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 0.808217313845 1.472758143489 -1.516694263390 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 0.808217313845 1.472758143489 -1.516694263390 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.808217313845 1.472758143489 -1.516694263390 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 0.808216856165 -1.472708846961 -1.516750955174 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 0.808216856165 -1.472708846961 -1.516750955174 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 0.808216856165 -1.472708846961 -1.516750955174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 0.808216856165 -1.472708846961 -1.516750955174 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 3.981603944339 0.000009037359 2.668778890114 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 3.981603944339 0.000009037359 2.668778890114 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.764923821582 2.331536632401 -3.421906701935 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.764923821582 2.331536632401 -3.421906701935 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.765010024434 -2.331406064209 -3.421999298515 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.765010024434 -2.331406064209 -3.421999298515 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.402989406898 -0.000023464232 0.110690639097 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.402989406898 -0.000023464232 0.110690639097 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.254935877814 -2.177104643177 -0.535304680525 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.254935877814 -2.177104643177 -0.535304680525 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.254935877814 -2.177104643177 -0.535304680525 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.254935877814 -2.177104643177 -0.535304680525 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.254989466723 2.177100266999 -0.535353813404 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.254989466723 2.177100266999 -0.535353813404 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.254989466723 2.177100266999 -0.535353813404 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.254989466723 2.177100266999 -0.535353813404 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4231739977 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= 8.88D-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) = -500.580889069 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -19.14338 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06230 -0.97505 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49655 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31705 -0.30649 -0.30443 -0.26332 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09038 0.11845 0.12094 Alpha virt. eigenvalues -- 0.13802 0.13863 0.14090 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23267 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28710 0.30584 0.34319 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50696 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53520 0.56057 0.56513 0.58068 0.59862 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68665 0.70673 0.73099 0.74872 Alpha virt. eigenvalues -- 0.79250 0.80422 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89105 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97226 0.98341 1.01667 Alpha virt. eigenvalues -- 1.06258 1.10895 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39413 1.39424 1.47813 1.48991 1.50925 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64341 1.68479 1.70443 Alpha virt. eigenvalues -- 1.70814 1.71074 1.74901 1.75290 1.76033 Alpha virt. eigenvalues -- 1.80425 1.82724 1.83031 1.86330 1.86758 Alpha virt. eigenvalues -- 1.92185 1.95441 1.96255 1.96589 1.98467 Alpha virt. eigenvalues -- 2.02646 2.03323 2.05964 2.06126 2.10109 Alpha virt. eigenvalues -- 2.10351 2.13538 2.20953 2.22000 2.22767 Alpha virt. eigenvalues -- 2.24046 2.27075 2.29014 2.30067 2.36065 Alpha virt. eigenvalues -- 2.39367 2.40477 2.43591 2.43875 2.46804 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59418 2.61451 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69378 2.69575 2.70090 2.74811 Alpha virt. eigenvalues -- 2.77600 2.84217 2.86887 2.89216 2.92713 Alpha virt. eigenvalues -- 2.97418 3.13482 4.00083 4.17352 4.18051 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42967 4.43200 4.56437 Alpha virt. eigenvalues -- 4.56631 4.71909 4.98237 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 1 1 C 1S -0.00001 0.00001 0.00005 0.00134 0.00133 2 2S -0.00004 0.00008 0.00020 -0.00023 -0.00047 3 2PX -0.00004 0.00006 -0.00003 -0.00007 0.00021 4 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 5 2PZ -0.00001 0.00001 0.00000 -0.00001 -0.00030 6 3S -0.00014 0.00000 -0.00135 0.00342 0.00608 7 3PX 0.00014 -0.00037 -0.00021 0.00180 0.00276 8 3PY -0.00001 -0.00016 -0.00075 0.00048 0.00163 9 3PZ 0.00002 -0.00026 -0.00046 -0.00055 -0.00020 10 4XX -0.00002 0.00000 0.00001 -0.00021 -0.00012 11 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 12 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 13 4XY 0.00001 -0.00003 -0.00003 0.00002 0.00008 14 4XZ -0.00002 0.00001 -0.00003 0.00006 0.00006 15 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 16 2 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 17 2S 0.00002 -0.00006 -0.00021 0.00004 0.00002 18 3 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 19 2S -0.00003 -0.00006 -0.00013 -0.00027 -0.00058 20 2PX -0.00003 0.00003 -0.00006 -0.00001 0.00004 21 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 22 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 23 3S 0.00022 0.00019 0.00100 -0.00005 0.00293 24 3PX 0.00004 0.00002 0.00004 -0.00002 0.00005 25 3PY 0.00008 0.00005 -0.00010 0.00043 0.00226 26 3PZ -0.00008 -0.00018 -0.00053 -0.00039 -0.00102 27 4XX -0.00005 0.00000 -0.00011 -0.00009 -0.00016 28 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 29 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 30 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 31 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 32 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 33 4 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 34 2S 0.00001 0.00009 0.00000 0.00027 0.00062 35 5 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 36 2S 0.00000 -0.00006 -0.00013 -0.00027 0.00058 37 2PX 0.00004 0.00001 -0.00006 -0.00001 -0.00004 38 2PY 0.00002 0.00004 0.00004 0.00007 0.00006 39 2PZ -0.00002 0.00001 0.00002 0.00016 -0.00024 40 3S -0.00011 0.00027 0.00100 -0.00004 -0.00293 41 3PX -0.00002 0.00004 0.00004 -0.00002 -0.00005 42 3PY 0.00005 -0.00008 0.00010 -0.00044 0.00226 43 3PZ 0.00000 -0.00020 -0.00053 -0.00039 0.00102 44 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 45 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 46 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 47 4XY 0.00002 0.00000 0.00001 -0.00007 0.00009 48 4XZ -0.00002 -0.00002 0.00001 -0.00008 0.00011 49 4YZ 0.00000 0.00000 -0.00003 -0.00003 -0.00008 50 6 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 51 2S 0.00003 0.00008 0.00000 0.00027 -0.00062 52 7 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 53 2S 0.00007 0.00005 0.00020 -0.00024 0.00047 54 2PX 0.00006 0.00004 -0.00003 -0.00007 -0.00021 55 2PY -0.00002 0.00000 -0.00003 0.00004 -0.00002 56 2PZ 0.00002 0.00000 0.00000 -0.00001 0.00030 57 3S 0.00013 -0.00007 -0.00135 0.00345 -0.00607 58 3PX -0.00029 -0.00027 -0.00021 0.00181 -0.00276 59 3PY 0.00006 0.00015 0.00075 -0.00049 0.00163 60 3PZ -0.00013 -0.00022 -0.00046 -0.00055 0.00019 61 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 62 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 63 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 64 4XY 0.00002 0.00002 0.00003 -0.00002 0.00008 65 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 66 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 67 8 H 1S 0.00002 0.00001 0.00001 -0.00017 0.00015 68 2S -0.00004 -0.00005 -0.00021 0.00005 -0.00002 69 9 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 70 2S -0.00008 0.00012 -0.00005 -0.00016 -0.00019 71 2PX -0.00002 0.00003 0.00001 -0.00010 -0.00014 72 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 73 2PZ 0.00001 -0.00001 0.00004 0.00008 0.00002 74 3S 0.00053 -0.00062 0.00020 0.00045 0.00042 75 3PX 0.00036 -0.00035 0.00024 0.00040 0.00083 76 3PY 0.00010 0.00005 0.00011 -0.00009 -0.00040 77 3PZ -0.00011 0.00004 -0.00002 -0.00039 -0.00080 78 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 79 4YY -0.00002 0.00005 -0.00002 -0.00005 -0.00008 80 4ZZ -0.00002 0.00005 -0.00001 -0.00005 -0.00008 81 4XY 0.00001 0.00002 0.00001 -0.00002 0.00003 82 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00005 83 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 84 10 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00007 85 2S 0.00013 0.00007 -0.00005 -0.00016 0.00019 86 2PX 0.00004 0.00002 0.00001 -0.00011 0.00014 87 2PY 0.00000 -0.00002 0.00002 0.00002 0.00004 88 2PZ -0.00002 0.00000 0.00004 0.00008 -0.00002 89 3S -0.00075 -0.00032 0.00020 0.00045 -0.00042 90 3PX -0.00048 -0.00015 0.00024 0.00041 -0.00083 91 3PY 0.00006 -0.00009 -0.00011 0.00009 -0.00040 92 3PZ 0.00012 -0.00001 -0.00002 -0.00040 0.00080 93 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 94 4YY 0.00004 0.00003 -0.00002 -0.00005 0.00008 95 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 96 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00003 97 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 98 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 99 11 H 1S -0.00005 0.00005 -0.00003 -0.00005 -0.00010 100 2S -0.00003 0.00004 0.00000 -0.00036 -0.00049 101 12 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 102 2S -0.00014 -0.00003 0.00009 0.00041 -0.00059 103 13 H 1S 0.00007 0.00002 -0.00003 -0.00005 0.00010 104 2S 0.00005 0.00002 0.00000 -0.00036 0.00049 105 14 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 106 2S 0.00011 -0.00009 0.00009 0.00041 0.00059 107 15 C 1S 0.00001 0.00003 0.99307 0.00008 0.00000 108 2S 0.00008 0.00032 0.04861 -0.00070 0.00000 109 2PX -0.00004 -0.00016 -0.00070 0.00006 0.00000 110 2PY 0.00040 -0.00009 0.00000 0.00000 0.00018 111 2PZ -0.00005 -0.00021 -0.00055 -0.00008 0.00000 112 3S -0.00067 -0.00287 -0.01442 0.00287 0.00001 113 3PX 0.00013 0.00055 0.00115 -0.00176 0.00000 114 3PY -0.00108 0.00025 0.00000 0.00000 0.00002 115 3PZ 0.00018 0.00077 0.00023 -0.00023 0.00000 116 4XX 0.00003 0.00012 -0.00870 0.00004 0.00000 117 4YY 0.00009 0.00040 -0.00876 -0.00007 0.00000 118 4ZZ 0.00003 0.00013 -0.00873 -0.00012 0.00000 119 4XY -0.00014 0.00003 0.00000 0.00000 -0.00001 120 4XZ 0.00002 0.00009 -0.00003 0.00019 0.00000 121 4YZ -0.00018 0.00004 0.00000 0.00000 0.00002 122 16 C 1S 0.00001 -0.00001 -0.00021 0.70358 -0.70124 123 2S 0.00012 0.00011 -0.00042 0.03513 -0.03637 124 2PX 0.00028 0.00014 -0.00001 0.00037 -0.00025 125 2PY 0.00011 0.00007 0.00015 -0.00010 -0.00003 126 2PZ 0.00011 0.00004 -0.00003 0.00039 -0.00046 127 3S -0.00175 -0.00074 0.00127 -0.01069 0.02556 128 3PX -0.00145 -0.00040 0.00063 0.00022 0.00001 129 3PY -0.00035 -0.00031 -0.00049 -0.00071 -0.00485 130 3PZ -0.00039 0.00004 0.00088 -0.00160 0.00470 131 4XX 0.00022 0.00009 0.00008 -0.00614 0.00584 132 4YY 0.00010 -0.00001 -0.00008 -0.00640 0.00576 133 4ZZ 0.00005 0.00001 -0.00008 -0.00608 0.00568 134 4XY 0.00008 0.00006 -0.00004 0.00005 0.00001 135 4XZ 0.00007 0.00004 0.00013 0.00006 -0.00004 136 4YZ 0.00004 0.00004 -0.00001 -0.00012 -0.00001 137 17 C 1S -0.00001 0.00000 -0.00021 0.70089 0.70394 138 2S -0.00005 0.00015 -0.00042 0.03499 0.03651 139 2PX -0.00019 0.00025 -0.00001 0.00037 0.00025 140 2PY 0.00007 -0.00011 -0.00015 0.00010 -0.00003 141 2PZ -0.00008 0.00008 -0.00003 0.00039 0.00046 142 3S 0.00125 -0.00144 0.00127 -0.01059 -0.02560 143 3PX 0.00112 -0.00100 0.00063 0.00022 0.00000 144 3PY -0.00018 0.00043 0.00049 0.00073 -0.00484 145 3PZ 0.00037 -0.00014 0.00088 -0.00158 -0.00471 146 4XX -0.00016 0.00018 0.00008 -0.00612 -0.00586 147 4YY -0.00009 0.00003 -0.00008 -0.00638 -0.00578 148 4ZZ -0.00004 0.00004 -0.00008 -0.00606 -0.00570 149 4XY 0.00004 -0.00009 0.00004 -0.00005 0.00001 150 4XZ -0.00005 0.00006 0.00013 0.00006 0.00004 151 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00001 152 18 H 1S 0.00004 0.00015 -0.00003 -0.00020 0.00000 153 2S -0.00001 -0.00004 0.00288 -0.00057 0.00000 154 19 H 1S 0.00009 0.00006 0.00005 -0.00019 -0.00013 155 2S 0.00002 0.00010 0.00024 0.00150 -0.00097 156 20 H 1S -0.00005 0.00010 0.00005 -0.00020 0.00013 157 2S 0.00003 0.00010 0.00024 0.00150 0.00097 158 21 H 1S 0.00004 0.00017 -0.00020 0.00000 0.00000 159 2S 0.00003 0.00011 0.00232 0.00038 0.00000 160 22 O 1S -0.52488 0.84261 -0.00010 -0.00006 -0.00018 161 2S -0.01355 0.02184 -0.00015 -0.00012 -0.00066 162 2PX 0.00018 -0.00029 -0.00009 0.00008 0.00006 163 2PY -0.00043 0.00066 -0.00002 0.00000 -0.00002 164 2PZ -0.00005 0.00010 -0.00005 0.00006 -0.00001 165 3S -0.00696 0.01113 0.00201 0.00121 0.00549 166 3PX 0.00031 -0.00026 0.00064 -0.00060 -0.00151 167 3PY -0.00012 0.00044 0.00003 -0.00034 0.00063 168 3PZ 0.00006 -0.00008 0.00033 -0.00035 -0.00001 169 4XX 0.00436 -0.00697 -0.00025 -0.00036 -0.00056 170 4YY 0.00433 -0.00705 -0.00052 -0.00004 -0.00048 171 4ZZ 0.00434 -0.00696 -0.00010 -0.00017 -0.00041 172 4XY 0.00001 0.00000 -0.00015 0.00008 0.00009 173 4XZ -0.00001 -0.00004 -0.00016 -0.00020 -0.00026 174 4YZ 0.00002 -0.00002 -0.00023 0.00000 0.00009 175 23 O 1S 0.84260 0.52488 -0.00010 -0.00007 0.00018 176 2S 0.02180 0.01363 -0.00015 -0.00012 0.00066 177 2PX -0.00029 -0.00018 -0.00009 0.00008 -0.00006 178 2PY -0.00068 -0.00040 0.00002 0.00000 -0.00002 179 2PZ 0.00009 0.00007 -0.00005 0.00006 0.00001 180 3S 0.01115 0.00692 0.00201 0.00123 -0.00548 181 3PX -0.00039 -0.00010 0.00064 -0.00061 0.00151 182 3PY -0.00030 -0.00034 -0.00003 0.00034 0.00063 183 3PZ -0.00009 -0.00004 0.00033 -0.00035 0.00001 184 4XX -0.00699 -0.00433 -0.00025 -0.00036 0.00055 185 4YY -0.00699 -0.00442 -0.00052 -0.00004 0.00048 186 4ZZ 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0.00001 -0.00003 16 2 H 1S 0.00010 0.00000 -0.00015 -0.00013 -0.00006 17 2S 0.00028 0.00180 -0.00010 -0.00027 -0.00012 18 3 C 1S -0.00783 0.00826 -0.00114 -0.00093 0.70195 19 2S -0.00022 0.00019 -0.00037 -0.00049 0.03498 20 2PX 0.00004 -0.00003 0.00005 0.00000 0.00008 21 2PY -0.00007 0.00000 -0.00009 0.00004 -0.00011 22 2PZ 0.00024 0.00001 0.00011 0.00014 -0.00031 23 3S -0.01080 0.00326 0.00053 0.00294 -0.00753 24 3PX 0.00054 -0.00005 -0.00013 -0.00025 -0.00015 25 3PY -0.00116 -0.00056 0.00034 0.00151 0.00036 26 3PZ 0.00627 -0.00148 -0.00060 -0.00138 0.00132 27 4XX 0.00012 -0.00022 -0.00009 -0.00009 -0.00664 28 4YY 0.00010 -0.00011 -0.00008 -0.00013 -0.00652 29 4ZZ 0.00008 -0.00021 -0.00007 -0.00007 -0.00655 30 4XY 0.00002 -0.00003 -0.00004 -0.00005 -0.00001 31 4XZ -0.00002 0.00000 0.00008 0.00008 0.00004 32 4YZ 0.00011 -0.00017 0.00004 -0.00003 -0.00014 33 4 H 1S -0.00002 -0.00016 0.00007 0.00007 -0.00038 34 2S -0.00121 0.00015 0.00025 0.00056 0.00116 35 5 C 1S 0.00788 0.00820 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-0.00317 186 4ZZ -0.01073 187 4XY 0.00716 188 4XZ 0.00326 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078232 0.369029 0.358594 -0.044143 -0.042522 0.005173 2 H 0.369029 0.605002 -0.036216 -0.005898 0.005950 -0.000128 3 C 0.358594 -0.036216 4.947628 0.369106 0.660055 -0.046766 4 H -0.044143 -0.005898 0.369106 0.589127 -0.046766 -0.006060 5 C -0.042522 0.005950 0.660055 -0.046766 4.947632 0.369106 6 H 0.005173 -0.000128 -0.046766 -0.006060 0.369106 0.589128 7 C 0.006092 0.000119 -0.042523 0.005173 0.358596 -0.044144 8 H 0.000119 0.000002 0.005950 -0.000128 -0.036216 -0.005898 9 C 0.324318 -0.035480 -0.031765 0.003128 -0.031480 -0.000074 10 C -0.043305 0.005142 -0.031480 -0.000074 -0.031766 0.003128 11 H -0.035457 -0.001910 0.005332 -0.000189 0.000989 0.000019 12 H 0.001584 -0.000131 0.002186 -0.000019 -0.004830 0.000596 13 H 0.001162 -0.000145 0.000989 0.000019 0.005332 -0.000189 14 H -0.025617 -0.002447 -0.004830 0.000595 0.002185 -0.000019 15 C -0.000433 -0.000357 -0.000449 -0.000157 -0.000448 -0.000157 16 C -0.047075 0.005011 -0.027357 0.000100 -0.026567 0.002318 17 C 0.340649 -0.035642 -0.026568 0.002318 -0.027357 0.000100 18 H 0.002878 0.000106 0.001986 0.000419 0.001988 0.000419 19 H 0.002811 -0.000145 0.000678 0.000017 0.005473 -0.000168 20 H -0.057027 -0.003874 0.005473 -0.000168 0.000678 0.000017 21 H -0.000393 -0.000002 0.000436 -0.000003 0.000436 -0.000003 22 O -0.050861 0.000563 0.005853 0.000197 -0.001085 -0.000030 23 O 0.000027 -0.000059 -0.001084 -0.000030 0.005852 0.000197 7 8 9 10 11 12 1 C 0.006092 0.000119 0.324318 -0.043305 -0.035457 0.001584 2 H 0.000119 0.000002 -0.035480 0.005142 -0.001910 -0.000131 3 C -0.042523 0.005950 -0.031765 -0.031480 0.005332 0.002186 4 H 0.005173 -0.000128 0.003128 -0.000074 -0.000189 -0.000019 5 C 0.358596 -0.036216 -0.031480 -0.031766 0.000989 -0.004830 6 H -0.044144 -0.005898 -0.000074 0.003128 0.000019 0.000596 7 C 5.078236 0.369028 -0.043305 0.324315 0.001162 -0.025618 8 H 0.369028 0.605002 0.005142 -0.035479 -0.000145 -0.002446 9 C -0.043305 0.005142 5.119567 0.350663 0.360643 -0.031501 10 C 0.324315 -0.035479 0.350663 5.119569 -0.033265 0.365772 11 H 0.001162 -0.000145 0.360643 -0.033265 0.608067 0.004491 12 H -0.025618 -0.002446 -0.031501 0.365772 0.004491 0.590345 13 H -0.035456 -0.001911 -0.033265 0.360642 -0.008949 -0.037342 14 H 0.001585 -0.000131 0.365772 -0.031501 -0.037342 -0.010915 15 C -0.000434 -0.000358 -0.000067 -0.000067 -0.000004 0.000002 16 C 0.340647 -0.035643 -0.015262 -0.036238 0.001407 0.003857 17 C -0.047076 0.005011 -0.036239 -0.015262 -0.004650 0.000212 18 H 0.002878 0.000106 -0.000109 -0.000109 -0.000003 0.000002 19 H -0.057029 -0.003873 0.000281 0.000328 -0.000351 -0.000217 20 H 0.002812 -0.000145 0.000328 0.000281 0.005100 0.000020 21 H -0.000393 -0.000002 0.000013 0.000013 0.000000 0.000000 22 O 0.000026 -0.000059 0.002987 0.000216 0.000057 0.000001 23 O -0.050858 0.000563 0.000216 0.002987 0.000001 -0.000063 13 14 15 16 17 18 1 C 0.001162 -0.025617 -0.000433 -0.047075 0.340649 0.002878 2 H -0.000145 -0.002447 -0.000357 0.005011 -0.035642 0.000106 3 C 0.000989 -0.004830 -0.000449 -0.027357 -0.026568 0.001986 4 H 0.000019 0.000595 -0.000157 0.000100 0.002318 0.000419 5 C 0.005332 0.002185 -0.000448 -0.026567 -0.027357 0.001988 6 H -0.000189 -0.000019 -0.000157 0.002318 0.000100 0.000419 7 C -0.035456 0.001585 -0.000434 0.340647 -0.047076 0.002878 8 H -0.001911 -0.000131 -0.000358 -0.035643 0.005011 0.000106 9 C -0.033265 0.365772 -0.000067 -0.015262 -0.036239 -0.000109 10 C 0.360642 -0.031501 -0.000067 -0.036238 -0.015262 -0.000109 11 H -0.008949 -0.037342 -0.000004 0.001407 -0.004650 -0.000003 12 H -0.037342 -0.010915 0.000002 0.003857 0.000212 0.000002 13 H 0.608066 0.004491 -0.000004 -0.004650 0.001407 -0.000003 14 H 0.004491 0.590344 0.000002 0.000212 0.003857 0.000002 15 C -0.000004 0.000002 4.664988 -0.054767 -0.054768 0.353340 16 C -0.004650 0.000212 -0.054767 4.900736 0.324464 0.000780 17 C 0.001407 0.003857 -0.054768 0.324464 4.900740 0.000781 18 H -0.000003 0.000002 0.353340 0.000780 0.000781 0.656814 19 H 0.005100 0.000020 0.006336 0.365941 -0.032267 -0.000474 20 H -0.000350 -0.000217 0.006335 -0.032268 0.365940 -0.000474 21 H 0.000000 0.000000 0.363674 0.003502 0.003501 -0.058010 22 O 0.000001 -0.000063 0.254596 -0.036113 0.239124 -0.049127 23 O 0.000057 0.000001 0.254599 0.239126 -0.036115 -0.049125 19 20 21 22 23 1 C 0.002811 -0.057027 -0.000393 -0.050861 0.000027 2 H -0.000145 -0.003874 -0.000002 0.000563 -0.000059 3 C 0.000678 0.005473 0.000436 0.005853 -0.001084 4 H 0.000017 -0.000168 -0.000003 0.000197 -0.000030 5 C 0.005473 0.000678 0.000436 -0.001085 0.005852 6 H -0.000168 0.000017 -0.000003 -0.000030 0.000197 7 C -0.057029 0.002812 -0.000393 0.000026 -0.050858 8 H -0.003873 -0.000145 -0.000002 -0.000059 0.000563 9 C 0.000281 0.000328 0.000013 0.002987 0.000216 10 C 0.000328 0.000281 0.000013 0.000216 0.002987 11 H -0.000351 0.005100 0.000000 0.000057 0.000001 12 H -0.000217 0.000020 0.000000 0.000001 -0.000063 13 H 0.005100 -0.000350 0.000000 0.000001 0.000057 14 H 0.000020 -0.000217 0.000000 -0.000063 0.000001 15 C 0.006336 0.006335 0.363674 0.254596 0.254599 16 C 0.365941 -0.032268 0.003502 -0.036113 0.239126 17 C -0.032267 0.365940 0.003501 0.239124 -0.036115 18 H -0.000474 -0.000474 -0.058010 -0.049127 -0.049125 19 H 0.615800 -0.004907 0.000139 0.002222 -0.042977 20 H -0.004907 0.615802 0.000139 -0.042977 0.002221 21 H 0.000139 0.000139 0.608288 -0.033405 -0.033406 22 O 0.002222 -0.042977 -0.033405 8.276397 -0.048525 23 O -0.042977 0.002221 -0.033406 -0.048525 8.276387 Mulliken charges: 1 1 C -0.143834 2 H 0.131513 3 C -0.115229 4 H 0.133436 5 C -0.115234 6 H 0.133436 7 C -0.143835 8 H 0.131513 9 C -0.274510 10 C -0.274509 11 H 0.134998 12 H 0.144016 13 H 0.134998 14 H 0.144016 15 C 0.208597 16 C 0.127840 17 C 0.127840 18 H 0.134937 19 H 0.137262 20 H 0.137262 21 H 0.145476 22 O -0.519996 23 O -0.519992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012322 3 C 0.018207 5 C 0.018202 7 C -0.012323 9 C 0.004504 10 C 0.004505 15 C 0.489009 16 C 0.265103 17 C 0.265102 22 O -0.519996 23 O -0.519992 Electronic spatial extent (au): = 1341.4509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7065 Y= 0.0000 Z= 0.1966 Tot= 1.7178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1540 YY= -66.7132 ZZ= -61.9968 XY= 0.0000 XZ= 2.0699 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1993 YY= -1.7585 ZZ= 2.9578 XY= 0.0000 XZ= 2.0699 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7800 YYY= -0.0002 ZZZ= -1.9853 XYY= -6.9839 XXY= -0.0003 XXZ= 3.5930 XZZ= 5.4077 YZZ= 0.0001 YYZ= 1.8680 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7441 YYYY= -449.8655 ZZZZ= -349.8606 XXXY= -0.0004 XXXZ= 5.3206 YYYX= 0.0007 YYYZ= -0.0005 ZZZX= -2.1400 ZZZY= 0.0000 XXYY= -251.3968 XXZZ= -221.3081 YYZZ= -127.8328 XXYZ= 0.0002 YYXZ= -1.2544 ZZXY= -0.0004 N-N= 6.734231739977D+02 E-N=-2.512065184284D+03 KE= 4.958027272561D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143382 29.026981 2 O -19.143378 29.026835 3 O -10.270607 15.889598 4 O -10.239831 15.887615 5 O -10.239652 15.895894 6 O -10.194622 15.894946 7 O -10.194595 15.886115 8 O -10.189193 15.882903 9 O -10.189003 15.889559 10 O -10.184175 15.875338 11 O -10.183340 15.888554 12 O -1.062299 2.255738 13 O -0.975050 2.721613 14 O -0.862055 1.367307 15 O -0.749316 1.503028 16 O -0.749017 1.588141 17 O -0.740854 1.500472 18 O -0.635642 1.702970 19 O -0.608708 1.633413 20 O -0.593041 1.371600 21 O -0.591996 1.505018 22 O -0.525716 0.966612 23 O -0.496555 1.162355 24 O -0.496076 1.535607 25 O -0.476913 1.404612 26 O -0.461078 1.153630 27 O -0.430349 1.516092 28 O -0.424518 1.176417 29 O -0.412460 1.269268 30 O -0.399823 1.305351 31 O -0.388166 1.491396 32 O -0.380016 1.268798 33 O -0.375241 1.496508 34 O -0.349135 1.575600 35 O -0.341694 1.546149 36 O -0.317051 2.237302 37 O -0.306494 1.454056 38 O -0.304426 1.567176 39 O -0.263319 1.625506 40 O -0.254037 2.189487 41 O -0.232296 1.765805 42 V 0.014651 1.386307 43 V 0.076409 0.914683 44 V 0.090377 1.350039 45 V 0.118449 0.915370 46 V 0.120944 1.817264 47 V 0.138024 1.108759 48 V 0.138627 1.076003 49 V 0.140896 1.175048 50 V 0.159235 1.440244 51 V 0.160339 1.268310 52 V 0.164348 1.640213 53 V 0.181108 1.309792 54 V 0.183457 1.195502 55 V 0.193299 1.293620 56 V 0.203017 1.864234 57 V 0.209771 1.606385 58 V 0.220322 1.616141 59 V 0.225136 1.275000 60 V 0.232673 2.130789 61 V 0.239157 1.404539 62 V 0.253657 1.723524 63 V 0.287097 2.017765 64 V 0.305838 2.090838 65 V 0.343195 1.933147 66 V 0.408033 2.410746 67 V 0.412389 1.918150 68 V 0.482746 1.607612 69 V 0.506958 2.122413 70 V 0.526590 1.946935 71 V 0.533430 1.863217 72 V 0.535195 2.535944 73 V 0.560567 2.158464 74 V 0.565130 2.150284 75 V 0.580683 1.931200 76 V 0.598616 2.466566 77 V 0.604584 2.211989 78 V 0.615488 2.524668 79 V 0.636346 2.137668 80 V 0.642308 2.751909 81 V 0.655597 2.567422 82 V 0.685630 2.595807 83 V 0.686646 2.198754 84 V 0.706732 2.309871 85 V 0.730991 2.093318 86 V 0.748715 2.239175 87 V 0.792505 2.422604 88 V 0.804222 2.459426 89 V 0.819108 2.390634 90 V 0.821388 2.792954 91 V 0.840746 2.596890 92 V 0.842288 2.616836 93 V 0.850296 2.702201 94 V 0.852733 2.619087 95 V 0.859692 2.396031 96 V 0.867689 2.727239 97 V 0.885343 2.435805 98 V 0.891053 2.855561 99 V 0.900763 2.620502 100 V 0.915171 2.574328 101 V 0.933402 2.636539 102 V 0.947345 2.710844 103 V 0.952838 2.742675 104 V 0.972260 2.646009 105 V 0.983414 2.472677 106 V 1.016669 2.588838 107 V 1.062584 2.431438 108 V 1.108947 2.953696 109 V 1.115769 2.582025 110 V 1.144389 2.617844 111 V 1.173011 2.460269 112 V 1.190632 2.700096 113 V 1.213620 2.298725 114 V 1.262721 2.376100 115 V 1.282976 2.652594 116 V 1.303548 2.449386 117 V 1.394129 2.986172 118 V 1.394241 2.855645 119 V 1.478131 2.625453 120 V 1.489911 2.640379 121 V 1.509255 2.693659 122 V 1.585383 2.838674 123 V 1.621981 2.816922 124 V 1.643413 2.805937 125 V 1.684786 2.915510 126 V 1.704429 2.920818 127 V 1.708143 3.022676 128 V 1.710744 3.001718 129 V 1.749012 3.081673 130 V 1.752897 3.012488 131 V 1.760332 3.012257 132 V 1.804250 3.119757 133 V 1.827235 3.129018 134 V 1.830311 3.007386 135 V 1.863305 3.133848 136 V 1.867577 3.529046 137 V 1.921848 3.403062 138 V 1.954412 3.383494 139 V 1.962551 3.270993 140 V 1.965894 3.687118 141 V 1.984668 3.646782 142 V 2.026459 3.626876 143 V 2.033227 3.577937 144 V 2.059639 3.697543 145 V 2.061257 3.435443 146 V 2.101088 3.471448 147 V 2.103515 3.448340 148 V 2.135380 3.676607 149 V 2.209531 3.849350 150 V 2.219997 3.608398 151 V 2.227668 3.693744 152 V 2.240457 3.931166 153 V 2.270751 3.666337 154 V 2.290144 3.603361 155 V 2.300672 3.686042 156 V 2.360651 3.795550 157 V 2.393668 3.832394 158 V 2.404775 3.767027 159 V 2.435907 3.868942 160 V 2.438752 3.878745 161 V 2.468036 3.905488 162 V 2.477892 3.933409 163 V 2.542282 4.019857 164 V 2.594181 4.087612 165 V 2.614507 4.250319 166 V 2.657462 4.208842 167 V 2.663082 4.129372 168 V 2.693781 4.168842 169 V 2.695749 4.199906 170 V 2.700900 4.188365 171 V 2.748108 4.372068 172 V 2.776001 4.305865 173 V 2.842174 4.448656 174 V 2.868865 4.656322 175 V 2.892163 4.605708 176 V 2.927128 4.640472 177 V 2.974184 4.520308 178 V 3.134821 5.056648 179 V 4.000831 10.711682 180 V 4.173518 10.585723 181 V 4.180508 10.210343 182 V 4.268644 10.215491 183 V 4.300147 10.339914 184 V 4.429667 10.541537 185 V 4.432002 10.746362 186 V 4.564374 10.571721 187 V 4.566313 10.657345 188 V 4.719087 11.136520 189 V 4.982370 11.915072 Total kinetic energy from orbitals= 4.958027272561D+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 -0.001139023 -0.001542174 -0.004366810 2 1 0.000213164 0.008752727 -0.001313514 3 6 0.000442317 0.003019709 -0.006774882 4 1 0.000525129 0.000149032 0.007337822 5 6 0.000444969 -0.003019955 -0.006774555 6 1 0.000525070 -0.000149718 0.007337881 7 6 -0.001139859 0.001543090 -0.004366981 8 1 0.000211982 -0.008752833 -0.001314383 9 6 -0.008724701 -0.008364705 -0.000683775 10 6 -0.008724954 0.008365599 -0.000682503 11 1 0.001663213 0.000834135 0.002905662 12 1 0.005076382 -0.001274832 -0.003089919 13 1 0.001664177 -0.000834776 0.002905630 14 1 0.005076309 0.001275327 -0.003089775 15 6 -0.020027360 -0.000001389 -0.023117297 16 6 0.013406797 0.006354679 0.003680136 17 6 0.013406604 -0.006355528 0.003682606 18 1 0.007758848 0.000000794 -0.001547169 19 1 -0.006647612 -0.005531701 0.005124944 20 1 -0.006648525 0.005530735 0.005124229 21 1 -0.001551265 0.000000184 0.008277473 22 8 0.002094656 0.012020206 0.005371519 23 8 0.002093682 -0.012018607 0.005373661 ------------------------------------------------------------------- Cartesian Forces: Max 0.023117297 RMS 0.006489365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013945280 RMS 0.002958321 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 0.01320 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06870 0.07309 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08527 0.08782 0.09459 0.10154 0.10228 Eigenvalues --- 0.11381 0.11859 0.12318 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20528 0.23538 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 0.27427 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33779 Eigenvalues --- 0.33873 0.35849 0.36050 0.36215 0.36215 Eigenvalues --- 0.39017 0.39106 0.50956 RFO step: Lambda=-7.61191900D-03 EMin= 3.63940522D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204484 RMS(Int)= 0.00079932 Iteration 2 RMS(Cart)= 0.00077157 RMS(Int)= 0.00031594 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09218 -0.00880 0.00000 -0.02612 -0.02612 2.06606 R2 2.86170 -0.00007 0.00000 -0.00160 -0.00174 2.85997 R3 2.93753 0.00090 0.00000 0.00464 0.00463 2.94217 R4 2.93523 -0.00281 0.00000 -0.01013 -0.01001 2.92521 R5 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R6 2.53483 -0.00474 0.00000 -0.01005 -0.01038 2.52445 R7 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R8 2.86170 -0.00007 0.00000 -0.00159 -0.00173 2.85997 R9 2.09218 -0.00880 0.00000 -0.02612 -0.02612 2.06606 R10 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R11 2.93523 -0.00281 0.00000 -0.01013 -0.01002 2.92521 R12 2.92251 0.00292 0.00000 0.01427 0.01425 2.93675 R13 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R14 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R15 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R16 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R17 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 R18 2.07546 -0.00359 0.00000 -0.01035 -0.01035 2.06510 R19 2.72093 -0.01395 0.00000 -0.03393 -0.03379 2.68713 R20 2.72092 -0.01395 0.00000 -0.03393 -0.03379 2.68713 R21 2.94547 -0.00408 0.00000 -0.01631 -0.01613 2.92933 R22 2.09027 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R23 2.72870 -0.00600 0.00000 -0.01528 -0.01533 2.71337 R24 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R25 2.72871 -0.00600 0.00000 -0.01529 -0.01533 2.71338 A1 1.95859 0.00058 0.00000 0.00291 0.00282 1.96141 A2 1.94969 -0.00169 0.00000 -0.01087 -0.01084 1.93885 A3 1.92728 -0.00052 0.00000 -0.01256 -0.01264 1.91464 A4 1.87243 0.00144 0.00000 0.01369 0.01370 1.88612 A5 1.90119 -0.00118 0.00000 0.00102 0.00109 1.90228 A6 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A7 2.07706 0.00461 0.00000 0.03019 0.03017 2.10724 A8 2.00109 -0.00009 0.00000 -0.00594 -0.00591 1.99518 A9 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A10 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A11 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A12 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A13 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A14 1.87241 0.00144 0.00000 0.01370 0.01370 1.88611 A15 1.90121 -0.00118 0.00000 0.00101 0.00108 1.90229 A16 1.94970 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A17 1.92727 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A18 1.85043 0.00147 0.00000 0.00688 0.00677 1.85719 A19 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A20 1.92603 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A21 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A22 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A23 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A24 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A25 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A26 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A27 1.92605 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A28 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A29 1.93435 0.00067 0.00000 0.00215 0.00203 1.93639 A30 1.85322 -0.00006 0.00000 0.00517 0.00513 1.85834 A31 2.02534 -0.00739 0.00000 -0.07087 -0.07085 1.95449 A32 1.91522 0.00088 0.00000 0.00914 0.00886 1.92408 A33 1.91524 0.00088 0.00000 0.00913 0.00885 1.92409 A34 1.87252 0.00105 0.00000 0.01729 0.01662 1.88913 A35 1.87251 0.00105 0.00000 0.01729 0.01661 1.88913 A36 1.85504 0.00453 0.00000 0.02618 0.02586 1.88089 A37 1.91425 0.00012 0.00000 -0.00346 -0.00357 1.91067 A38 1.95560 -0.00292 0.00000 -0.03973 -0.04118 1.91441 A39 1.94887 0.00294 0.00000 0.03685 0.03675 1.98562 A40 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96312 A41 1.83188 -0.00147 0.00000 0.00240 0.00216 1.83404 A42 1.81349 0.00193 0.00000 0.04131 0.04210 1.85559 A43 1.91424 0.00012 0.00000 -0.00346 -0.00357 1.91067 A44 1.95561 -0.00292 0.00000 -0.03974 -0.04119 1.91442 A45 1.94885 0.00294 0.00000 0.03686 0.03676 1.98560 A46 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96311 A47 1.83189 -0.00147 0.00000 0.00239 0.00215 1.83404 A48 1.81350 0.00193 0.00000 0.04131 0.04210 1.85560 A49 1.90012 -0.00070 0.00000 -0.01052 -0.01028 1.88984 A50 1.90012 -0.00070 0.00000 -0.01052 -0.01028 1.88983 D1 -0.01232 -0.00022 0.00000 -0.00746 -0.00753 -0.01985 D2 3.12910 -0.00029 0.00000 -0.00532 -0.00539 3.12371 D3 2.13551 -0.00098 0.00000 -0.00978 -0.00983 2.12568 D4 -1.00626 -0.00105 0.00000 -0.00765 -0.00770 -1.01395 D5 -2.15192 0.00089 0.00000 0.00584 0.00587 -2.14605 D6 0.98950 0.00082 0.00000 0.00797 0.00800 0.99750 D7 3.10876 0.00081 0.00000 0.01124 0.01112 3.11988 D8 -1.03597 0.00034 0.00000 -0.00034 -0.00034 -1.03631 D9 0.99519 0.00019 0.00000 0.00083 0.00078 0.99597 D10 0.95545 0.00018 0.00000 0.00517 0.00522 0.96067 D11 3.09390 -0.00029 0.00000 -0.00641 -0.00624 3.08767 D12 -1.15812 -0.00044 0.00000 -0.00524 -0.00511 -1.16324 D13 -1.07410 0.00014 0.00000 -0.00585 -0.00608 -1.08017 D14 1.06436 -0.00033 0.00000 -0.01744 -0.01753 1.04682 D15 3.09552 -0.00048 0.00000 -0.01626 -0.01641 3.07910 D16 -3.09685 -0.00044 0.00000 -0.00524 -0.00513 -3.10198 D17 0.95243 0.00202 0.00000 0.06751 0.06693 1.01936 D18 -1.07379 -0.00043 0.00000 0.01733 0.01754 -1.05624 D19 -0.93852 -0.00086 0.00000 -0.00919 -0.00915 -0.94767 D20 3.11075 0.00161 0.00000 0.06356 0.06291 -3.10952 D21 1.08454 -0.00085 0.00000 0.01339 0.01352 1.09806 D22 1.07150 0.00100 0.00000 0.01072 0.01086 1.08236 D23 -1.16241 0.00346 0.00000 0.08347 0.08292 -1.07948 D24 3.09456 0.00101 0.00000 0.03329 0.03354 3.12810 D25 -3.14140 0.00007 0.00000 -0.00233 -0.00225 3.13953 D26 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D27 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 3.14140 -0.00007 0.00000 0.00234 0.00226 -3.13952 D29 -3.12908 0.00028 0.00000 0.00530 0.00537 -3.12371 D30 1.00627 0.00105 0.00000 0.00763 0.00768 1.01395 D31 -0.98948 -0.00082 0.00000 -0.00799 -0.00802 -0.99750 D32 0.01233 0.00022 0.00000 0.00745 0.00752 0.01986 D33 -2.13550 0.00098 0.00000 0.00978 0.00983 -2.12567 D34 2.15193 -0.00089 0.00000 -0.00584 -0.00587 2.14606 D35 -0.95549 -0.00018 0.00000 -0.00516 -0.00521 -0.96071 D36 1.15807 0.00044 0.00000 0.00525 0.00512 1.16319 D37 -3.09396 0.00029 0.00000 0.00643 0.00625 -3.08771 D38 -3.10880 -0.00081 0.00000 -0.01124 -0.01111 -3.11991 D39 -0.99524 -0.00019 0.00000 -0.00083 -0.00078 -0.99601 D40 1.03592 -0.00034 0.00000 0.00035 0.00035 1.03627 D41 1.07406 -0.00014 0.00000 0.00586 0.00608 1.08014 D42 -3.09556 0.00048 0.00000 0.01627 0.01642 -3.07914 D43 -1.06440 0.00033 0.00000 0.01744 0.01754 -1.04686 D44 0.93848 0.00086 0.00000 0.00919 0.00915 0.94763 D45 -3.11080 -0.00161 0.00000 -0.06356 -0.06291 3.10947 D46 -1.08459 0.00085 0.00000 -0.01339 -0.01353 -1.09812 D47 3.09681 0.00044 0.00000 0.00524 0.00513 3.10194 D48 -0.95247 -0.00202 0.00000 -0.06751 -0.06693 -1.01940 D49 1.07374 0.00043 0.00000 -0.01733 -0.01754 1.05620 D50 -1.07154 -0.00100 0.00000 -0.01072 -0.01087 -1.08241 D51 1.16237 -0.00346 0.00000 -0.08347 -0.08293 1.07944 D52 -3.09461 -0.00101 0.00000 -0.03330 -0.03354 -3.12815 D53 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D54 -2.10268 -0.00001 0.00000 -0.00347 -0.00341 -2.10609 D55 2.13357 -0.00110 0.00000 -0.01924 -0.01923 2.11434 D56 -2.13350 0.00110 0.00000 0.01923 0.01922 -2.11428 D57 2.04698 0.00109 0.00000 0.01575 0.01580 2.06278 D58 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D59 2.10275 0.00001 0.00000 0.00347 0.00341 2.10616 D60 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D61 -2.04690 -0.00109 0.00000 -0.01576 -0.01581 -2.06271 D62 1.64396 0.00379 0.00000 0.04783 0.04799 1.69195 D63 -2.42473 -0.00415 0.00000 -0.02294 -0.02335 -2.44808 D64 -0.42582 -0.00030 0.00000 0.01731 0.01715 -0.40868 D65 -1.64391 -0.00379 0.00000 -0.04784 -0.04801 -1.69192 D66 2.42477 0.00415 0.00000 0.02294 0.02334 2.44812 D67 0.42586 0.00030 0.00000 -0.01732 -0.01715 0.40871 D68 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D69 2.21236 -0.00402 0.00000 -0.07969 -0.07935 2.13301 D70 -2.09588 -0.00270 0.00000 -0.04309 -0.04296 -2.13884 D71 -2.21228 0.00402 0.00000 0.07969 0.07934 -2.13294 D72 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D73 1.97500 0.00132 0.00000 0.03659 0.03638 2.01138 D74 2.09596 0.00270 0.00000 0.04309 0.04296 2.13892 D75 -1.97490 -0.00132 0.00000 -0.03661 -0.03639 -2.01129 D76 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00005 D77 1.81335 0.00154 0.00000 0.03116 0.03127 1.84462 D78 -0.25942 0.00073 0.00000 0.01460 0.01433 -0.24509 D79 -2.35870 0.00077 0.00000 0.02825 0.02901 -2.32968 D80 -1.81343 -0.00154 0.00000 -0.03115 -0.03126 -1.84469 D81 0.25932 -0.00073 0.00000 -0.01459 -0.01432 0.24501 D82 2.35861 -0.00077 0.00000 -0.02823 -0.02900 2.32961 Item Value Threshold Converged? Maximum Force 0.013945 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178876 0.001800 NO RMS Displacement 0.032082 0.001200 NO Predicted change in Energy=-4.146824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729523 -1.291113 0.110425 2 1 0 -0.708640 -2.383654 0.145715 3 6 0 -0.621966 -0.667990 1.485421 4 1 0 -0.554356 -1.290436 2.373425 5 6 0 -0.621946 0.667890 1.485463 6 1 0 -0.554319 1.290278 2.373507 7 6 0 -0.729495 1.291104 0.110507 8 1 0 -0.708583 2.383642 0.145865 9 6 0 -2.041672 -0.777000 -0.551376 10 6 0 -2.041666 0.777064 -0.551306 11 1 0 -2.119893 -1.169429 -1.573682 12 1 0 -2.903212 1.169715 -0.001066 13 1 0 -2.119920 1.169586 -1.573574 14 1 0 -2.903239 -1.169696 -0.001201 15 6 0 2.343623 0.000004 0.289910 16 6 0 0.435119 0.775079 -0.769015 17 6 0 0.435119 -0.775057 -0.769043 18 1 0 2.201631 0.000012 1.375096 19 1 0 0.349540 1.193928 -1.777612 20 1 0 0.349581 -1.193867 -1.777660 21 1 0 3.401481 -0.000004 0.015754 22 8 0 1.734615 -1.148694 -0.285937 23 8 0 1.734636 1.148698 -0.285958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093310 0.000000 3 C 1.513429 2.178492 0.000000 4 H 2.269770 2.486287 1.086536 0.000000 5 C 2.395829 3.333821 1.335881 2.151299 0.000000 6 H 3.437414 4.299377 2.151299 2.580714 1.086536 7 C 2.582217 3.674986 2.395830 3.437415 1.513429 8 H 3.674986 4.767296 3.333823 4.299379 2.178493 9 C 1.556928 2.200965 2.485154 3.321172 2.872637 10 C 2.537117 3.500419 2.872628 3.878234 2.485147 11 H 2.187270 2.534226 3.442868 4.247964 3.870137 12 H 3.285274 4.179010 3.284949 4.148213 2.768713 13 H 3.289999 4.192038 3.870143 4.907290 3.442867 14 H 2.179964 2.512279 2.768748 3.342257 3.284995 15 C 3.338177 3.875426 3.266525 3.795333 3.266500 16 C 2.529615 3.481739 2.877909 3.888489 2.492298 17 C 1.547956 2.175442 2.492288 3.334634 2.877896 18 H 3.443554 3.957641 2.903635 3.202714 2.903589 19 H 3.302194 4.197383 3.880458 4.921403 3.445020 20 H 2.176875 2.496957 3.445018 4.249463 3.880461 21 H 4.329102 4.753080 4.335234 4.782518 4.335215 22 O 2.499873 2.771452 2.987015 3.511650 3.462834 23 O 3.490254 4.316647 3.462905 4.273309 2.987069 6 7 8 9 10 6 H 0.000000 7 C 2.269770 0.000000 8 H 2.486288 1.093310 0.000000 9 C 3.878246 2.537115 3.500419 0.000000 10 C 3.321163 1.556929 2.200967 1.554064 0.000000 11 H 4.907288 3.289973 4.192011 1.097829 2.200047 12 H 3.342219 2.179960 2.512290 2.198816 1.095080 13 H 4.247954 2.187275 2.534220 2.200048 1.097829 14 H 4.148269 3.285297 4.179037 1.095080 2.198817 15 C 3.795294 3.338141 3.875364 4.532363 4.532354 16 C 3.334646 1.547956 2.175440 2.931008 2.486335 17 C 3.888472 2.529616 3.481738 2.486338 2.931033 18 H 3.202635 3.443488 3.957531 4.724475 4.724448 19 H 4.249475 2.176868 2.496961 3.332583 2.719461 20 H 4.921402 3.302221 4.197408 2.719493 3.332653 21 H 4.782487 4.329077 4.753034 5.527501 5.527499 22 O 4.273224 3.490218 4.316605 3.803808 4.247266 23 O 3.511710 2.499881 2.771440 4.247265 3.803811 11 12 13 14 15 11 H 0.000000 12 H 2.925458 0.000000 13 H 2.339016 1.756795 0.000000 14 H 1.756795 2.339411 2.925438 0.000000 15 C 4.976296 5.383509 4.976315 5.383541 0.000000 16 C 3.310088 3.448178 2.707613 3.939076 2.316129 17 C 2.707593 3.939084 3.310156 3.448182 2.316137 18 H 5.360826 5.414928 5.360817 5.414989 1.094437 19 H 3.424200 3.706359 2.477994 4.395785 3.110703 20 H 2.478004 4.395847 3.424324 3.706377 3.110687 21 H 5.863398 6.412307 5.863426 6.412329 1.092806 22 O 4.063982 5.192842 4.678661 4.646634 1.421969 23 O 4.678604 4.646637 4.063987 5.192872 1.421966 16 17 18 19 20 16 C 0.000000 17 C 1.550136 0.000000 18 H 2.884183 2.884204 0.000000 19 H 1.095457 2.213920 3.846460 0.000000 20 H 2.213917 1.095457 3.846467 2.387795 0.000000 21 H 3.164794 3.164793 1.813133 3.735770 3.735738 22 O 2.371278 1.435857 2.072839 3.103451 2.036074 23 O 1.435855 2.371276 2.072840 2.036067 3.103411 21 22 23 21 H 0.000000 22 O 2.046692 0.000000 23 O 2.046685 2.297392 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 -0.730760 -1.291112 0.103699 2 1 0 -0.710088 -2.383653 0.139110 3 6 0 -0.631373 -0.667993 1.479312 4 1 0 -0.569041 -1.290441 2.367700 5 6 0 -0.631351 0.667888 1.479358 6 1 0 -0.569001 1.290273 2.367789 7 6 0 -0.730728 1.291105 0.103789 8 1 0 -0.710025 2.383643 0.139273 9 6 0 -2.038952 -0.776995 -0.565885 10 6 0 -2.038944 0.777069 -0.565811 11 1 0 -2.111098 -1.169421 -1.588638 12 1 0 -2.903743 1.169720 -0.020698 13 1 0 -2.111122 1.169594 -1.588524 14 1 0 -2.903774 -1.169690 -0.020839 15 6 0 2.341268 -0.000001 0.301444 16 6 0 0.439090 0.775081 -0.768800 17 6 0 0.439088 -0.775056 -0.768832 18 1 0 2.192831 0.000005 1.385768 19 1 0 0.359506 1.193932 -1.777887 20 1 0 0.359544 -1.193863 -1.777940 21 1 0 3.400736 -0.000009 0.033578 22 8 0 1.735690 -1.148696 -0.278014 23 8 0 1.735715 1.148696 -0.278029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391913 1.1590127 1.0566830 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 674.1479744659 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Product\endo_product_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000002 0.003123 0.000001 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.585294522 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -0.000114115 -0.000417092 0.000885811 2 1 -0.000084433 -0.000380048 -0.000025571 3 6 0.000052149 -0.003884392 -0.001276234 4 1 0.000087135 0.001079399 0.000857564 5 6 0.000052391 0.003884628 -0.001275833 6 1 0.000087056 -0.001079439 0.000857497 7 6 -0.000114271 0.000417137 0.000885701 8 1 -0.000084664 0.000380027 -0.000025421 9 6 -0.000730610 -0.001048783 -0.000625561 10 6 -0.000730680 0.001048914 -0.000624985 11 1 0.000553511 0.000229028 0.000030899 12 1 0.000692999 -0.000213491 0.000187149 13 1 0.000553901 -0.000229060 0.000030862 14 1 0.000693089 0.000213355 0.000187355 15 6 -0.007297388 -0.000000765 -0.008430036 16 6 0.005339959 0.002322913 0.001614312 17 6 0.005340006 -0.002322869 0.001615277 18 1 0.002039613 -0.000000004 0.002533156 19 1 -0.001180561 -0.000409278 -0.000774933 20 1 -0.001180747 0.000408951 -0.000774898 21 1 0.002176792 -0.000000242 0.002023196 22 8 -0.003075284 0.005434335 0.001061977 23 8 -0.003075848 -0.005433224 0.001062715 ------------------------------------------------------------------- Cartesian Forces: Max 0.008430036 RMS 0.002241605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005066717 RMS 0.000916445 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3728D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01315 0.01619 Eigenvalues --- 0.01864 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08345 Eigenvalues --- 0.08369 0.08823 0.09278 0.09752 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20625 0.23439 0.24218 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28052 Eigenvalues --- 0.30104 0.32000 0.32905 0.32975 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34374 0.34772 0.35909 0.36215 0.36248 Eigenvalues --- 0.38991 0.39050 0.51772 RFO step: Lambda=-5.08789227D-04 EMin= 3.65912789D-03 Quartic linear search produced a step of 0.16916. Iteration 1 RMS(Cart)= 0.00719032 RMS(Int)= 0.00008112 Iteration 2 RMS(Cart)= 0.00004978 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R2 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R3 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R4 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R5 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R6 2.52445 0.00257 -0.00176 0.00619 0.00438 2.52883 R7 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R8 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R9 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R10 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R11 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R12 2.93675 0.00115 0.00241 0.00265 0.00506 2.94182 R13 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R14 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R15 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R16 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R17 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 R18 2.06510 0.00160 -0.00175 0.00659 0.00484 2.06994 R19 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R20 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R21 2.92933 0.00012 -0.00273 0.00526 0.00253 2.93187 R22 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R23 2.71337 -0.00507 -0.00259 -0.01317 -0.01578 2.69759 R24 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R25 2.71338 -0.00507 -0.00259 -0.01318 -0.01578 2.69759 A1 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A2 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93876 A3 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A4 1.88612 0.00029 0.00232 0.00020 0.00250 1.88863 A5 1.90228 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A6 1.85720 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A7 2.10724 0.00143 0.00510 0.00592 0.01102 2.11826 A8 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A9 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A10 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A11 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A12 2.10723 0.00143 0.00510 0.00592 0.01102 2.11826 A13 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A14 1.88611 0.00029 0.00232 0.00020 0.00250 1.88862 A15 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A16 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93876 A17 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A18 1.85719 -0.00085 0.00114 -0.00791 -0.00679 1.85040 A19 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A20 1.91542 -0.00019 -0.00180 -0.00203 -0.00384 1.91158 A21 1.90826 -0.00025 0.00029 -0.00370 -0.00339 1.90487 A22 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A23 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A24 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A25 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A26 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A27 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A28 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A29 1.93639 -0.00003 0.00034 -0.00149 -0.00117 1.93522 A30 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A31 1.95449 -0.00240 -0.01199 -0.01947 -0.03143 1.92305 A32 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A33 1.92409 0.00046 0.00150 0.00396 0.00537 1.92945 A34 1.88913 0.00061 0.00281 0.00615 0.00877 1.89791 A35 1.88913 0.00061 0.00281 0.00615 0.00878 1.89790 A36 1.88089 0.00036 0.00437 -0.00001 0.00428 1.88518 A37 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A38 1.91441 -0.00036 -0.00697 0.00027 -0.00697 1.90744 A39 1.98562 0.00004 0.00622 -0.00610 0.00010 1.98572 A40 1.96312 -0.00019 -0.00525 -0.00185 -0.00733 1.95578 A41 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A42 1.85559 0.00078 0.00712 0.00761 0.01488 1.87048 A43 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A44 1.91442 -0.00036 -0.00697 0.00027 -0.00698 1.90745 A45 1.98560 0.00004 0.00622 -0.00610 0.00011 1.98571 A46 1.96311 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A47 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A48 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A49 1.88984 0.00050 -0.00174 0.00340 0.00172 1.89155 A50 1.88983 0.00050 -0.00174 0.00340 0.00172 1.89155 D1 -0.01985 -0.00001 -0.00127 0.00289 0.00160 -0.01825 D2 3.12371 -0.00003 -0.00091 0.00189 0.00096 3.12466 D3 2.12568 0.00044 -0.00166 0.00703 0.00536 2.13104 D4 -1.01395 0.00042 -0.00130 0.00602 0.00472 -1.00923 D5 -2.14605 -0.00042 0.00099 -0.00301 -0.00201 -2.14806 D6 0.99750 -0.00044 0.00135 -0.00401 -0.00265 0.99485 D7 3.11988 0.00004 0.00188 -0.00091 0.00094 3.12082 D8 -1.03631 -0.00001 -0.00006 -0.00205 -0.00211 -1.03841 D9 0.99597 0.00011 0.00013 0.00070 0.00082 0.99679 D10 0.96067 -0.00027 0.00088 -0.00559 -0.00471 0.95597 D11 3.08767 -0.00032 -0.00105 -0.00673 -0.00775 3.07992 D12 -1.16324 -0.00021 -0.00087 -0.00399 -0.00483 -1.16806 D13 -1.08017 0.00006 -0.00103 0.00017 -0.00089 -1.08107 D14 1.04682 0.00000 -0.00297 -0.00096 -0.00394 1.04288 D15 3.07910 0.00012 -0.00278 0.00178 -0.00102 3.07809 D16 -3.10198 0.00000 -0.00087 -0.00088 -0.00172 -3.10370 D17 1.01936 0.00024 0.01132 -0.00040 0.01082 1.03018 D18 -1.05624 -0.00053 0.00297 -0.00628 -0.00328 -1.05953 D19 -0.94767 0.00020 -0.00155 0.00415 0.00261 -0.94507 D20 -3.10952 0.00043 0.01064 0.00463 0.01515 -3.09437 D21 1.09806 -0.00033 0.00229 -0.00126 0.00104 1.09911 D22 1.08236 0.00008 0.00184 -0.00058 0.00130 1.08366 D23 -1.07948 0.00031 0.01403 -0.00010 0.01383 -1.06565 D24 3.12810 -0.00045 0.00567 -0.00598 -0.00027 3.12783 D25 3.13953 0.00002 -0.00038 0.00107 0.00070 3.14023 D26 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.13952 -0.00002 0.00038 -0.00108 -0.00070 -3.14023 D29 -3.12371 0.00002 0.00091 -0.00188 -0.00095 -3.12466 D30 1.01395 -0.00042 0.00130 -0.00602 -0.00471 1.00924 D31 -0.99750 0.00044 -0.00136 0.00401 0.00266 -0.99485 D32 0.01986 0.00001 0.00127 -0.00289 -0.00160 0.01825 D33 -2.12567 -0.00044 0.00166 -0.00703 -0.00536 -2.13103 D34 2.14606 0.00042 -0.00099 0.00300 0.00201 2.14807 D35 -0.96071 0.00027 -0.00088 0.00560 0.00472 -0.95599 D36 1.16319 0.00021 0.00087 0.00400 0.00484 1.16803 D37 -3.08771 0.00032 0.00106 0.00674 0.00777 -3.07994 D38 -3.11991 -0.00004 -0.00188 0.00092 -0.00093 -3.12084 D39 -0.99601 -0.00011 -0.00013 -0.00068 -0.00081 -0.99682 D40 1.03627 0.00001 0.00006 0.00206 0.00212 1.03839 D41 1.08014 -0.00006 0.00103 -0.00017 0.00090 1.08105 D42 -3.07914 -0.00012 0.00278 -0.00177 0.00103 -3.07811 D43 -1.04686 0.00000 0.00297 0.00097 0.00395 -1.04291 D44 0.94763 -0.00020 0.00155 -0.00413 -0.00259 0.94504 D45 3.10947 -0.00043 -0.01064 -0.00461 -0.01513 3.09434 D46 -1.09812 0.00033 -0.00229 0.00128 -0.00102 -1.09914 D47 3.10194 0.00000 0.00087 0.00089 0.00174 3.10368 D48 -1.01940 -0.00024 -0.01132 0.00041 -0.01080 -1.03020 D49 1.05620 0.00053 -0.00297 0.00630 0.00330 1.05950 D50 -1.08241 -0.00008 -0.00184 0.00059 -0.00128 -1.08369 D51 1.07944 -0.00031 -0.01403 0.00011 -0.01382 1.06562 D52 -3.12815 0.00045 -0.00567 0.00600 0.00029 -3.12786 D53 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D54 -2.10609 0.00021 -0.00058 0.00319 0.00262 -2.10347 D55 2.11434 -0.00015 -0.00325 -0.00144 -0.00469 2.10965 D56 -2.11428 0.00015 0.00325 0.00142 0.00467 -2.10961 D57 2.06278 0.00036 0.00267 0.00462 0.00730 2.07009 D58 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D59 2.10616 -0.00021 0.00058 -0.00321 -0.00264 2.10351 D60 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D61 -2.06271 -0.00036 -0.00268 -0.00464 -0.00733 -2.07004 D62 1.69195 0.00109 0.00812 0.01015 0.01833 1.71029 D63 -2.44808 -0.00119 -0.00395 -0.00745 -0.01152 -2.45960 D64 -0.40868 0.00004 0.00290 0.00301 0.00590 -0.40278 D65 -1.69192 -0.00109 -0.00812 -0.01016 -0.01834 -1.71026 D66 2.44812 0.00119 0.00395 0.00744 0.01151 2.45962 D67 0.40871 -0.00004 -0.00290 -0.00302 -0.00591 0.40280 D68 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D69 2.13301 -0.00033 -0.01342 0.00084 -0.01251 2.12050 D70 -2.13884 0.00013 -0.00727 0.00746 0.00021 -2.13863 D71 -2.13294 0.00033 0.01342 -0.00086 0.01249 -2.12045 D72 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D73 2.01138 0.00046 0.00615 0.00660 0.01271 2.02409 D74 2.13892 -0.00013 0.00727 -0.00748 -0.00024 2.13868 D75 -2.01129 -0.00046 -0.00616 -0.00663 -0.01274 -2.02403 D76 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00003 D77 1.84462 0.00018 0.00529 -0.00018 0.00512 1.84974 D78 -0.24509 0.00013 0.00242 0.00193 0.00430 -0.24079 D79 -2.32968 0.00029 0.00491 0.00170 0.00676 -2.32293 D80 -1.84469 -0.00018 -0.00529 0.00020 -0.00510 -1.84979 D81 0.24501 -0.00013 -0.00242 -0.00191 -0.00427 0.24073 D82 2.32961 -0.00029 -0.00491 -0.00168 -0.00673 2.32288 Item Value Threshold Converged? Maximum Force 0.005067 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029431 0.001800 NO RMS Displacement 0.007204 0.001200 NO Predicted change in Energy=-3.565431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729159 -1.294304 0.113744 2 1 0 -0.709376 -2.386726 0.147605 3 6 0 -0.621739 -0.669145 1.486664 4 1 0 -0.552838 -1.280515 2.383070 5 6 0 -0.621726 0.669053 1.486705 6 1 0 -0.552815 1.280366 2.383150 7 6 0 -0.729138 1.294299 0.113825 8 1 0 -0.709336 2.386719 0.147753 9 6 0 -2.036993 -0.778342 -0.554792 10 6 0 -2.036988 0.778401 -0.554729 11 1 0 -2.104883 -1.169371 -1.577736 12 1 0 -2.898425 1.171679 -0.007939 13 1 0 -2.104899 1.169512 -1.577640 14 1 0 -2.898446 -1.171660 -0.008054 15 6 0 2.334357 -0.000004 0.280361 16 6 0 0.433469 0.775754 -0.765928 17 6 0 0.433467 -0.775722 -0.765962 18 1 0 2.213443 -0.000010 1.371932 19 1 0 0.333983 1.187370 -1.776794 20 1 0 0.334007 -1.187293 -1.776850 21 1 0 3.397823 -0.000009 0.017932 22 8 0 1.726555 -1.144030 -0.286334 23 8 0 1.726573 1.144035 -0.286325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093126 0.000000 3 C 1.512373 2.179643 0.000000 4 H 2.276208 2.499102 1.087228 0.000000 5 C 2.398194 3.337463 1.338198 2.146866 0.000000 6 H 3.436601 4.297643 2.146866 2.560881 1.087228 7 C 2.588603 3.681234 2.398194 3.436601 1.512373 8 H 3.681234 4.773446 3.337463 4.297644 2.179643 9 C 1.556787 2.200643 2.486445 3.329553 2.875003 10 C 2.540350 3.503406 2.874996 3.882332 2.486439 11 H 2.183880 2.531047 3.441001 4.255489 3.869155 12 H 3.286578 4.180716 3.287214 4.151140 2.769468 13 H 3.289959 4.191753 3.869158 4.909048 3.440999 14 H 2.176162 2.508514 2.769494 3.351298 3.287245 15 C 3.329881 3.870191 3.262119 3.794337 3.262106 16 C 2.531929 3.484525 2.876693 3.888088 2.489815 17 C 1.547420 2.176242 2.489807 3.338266 2.876686 18 H 3.452121 3.967147 2.915332 3.211605 2.915305 19 H 3.295923 4.191190 3.874301 4.917457 3.439835 20 H 2.171663 2.496161 3.439833 4.254424 3.874305 21 H 4.326241 4.752086 4.331489 4.779257 4.331480 22 O 2.492624 2.768819 2.980524 3.512831 3.456207 23 O 3.483700 4.311428 3.456252 4.266126 2.980563 6 7 8 9 10 6 H 0.000000 7 C 2.276208 0.000000 8 H 2.499103 1.093126 0.000000 9 C 3.882340 2.540349 3.503406 0.000000 10 C 3.329546 1.556787 2.200643 1.556743 0.000000 11 H 4.909047 3.289943 4.191735 1.097236 2.201128 12 H 3.351270 2.176159 2.508521 2.200840 1.093491 13 H 4.255480 2.183882 2.531042 2.201128 1.097236 14 H 4.151177 3.286595 4.180735 1.093491 2.200841 15 C 3.794316 3.329859 3.870155 4.517963 4.517958 16 C 3.338275 1.547420 2.176241 2.926256 2.479469 17 C 3.888079 2.531929 3.484525 2.479470 2.926271 18 H 3.211559 3.452080 3.967081 4.731202 4.731185 19 H 4.254433 2.171659 2.496165 3.313433 2.698555 20 H 4.917459 3.295941 4.191208 2.698575 3.313479 21 H 4.779243 4.326227 4.752061 5.520058 5.520057 22 O 4.266072 3.483677 4.311402 3.790790 4.234623 23 O 3.512876 2.492632 2.768816 4.234623 3.790794 11 12 13 14 15 11 H 0.000000 12 H 2.928222 0.000000 13 H 2.338883 1.758877 0.000000 14 H 1.758877 2.343340 2.928209 0.000000 15 C 4.952454 5.370100 4.952467 5.370120 0.000000 16 C 3.299360 3.439887 2.693925 3.932995 2.304322 17 C 2.693911 3.932999 3.299403 3.439888 2.304326 18 H 5.358721 5.422924 5.358716 5.422963 1.098248 19 H 3.397341 3.684774 2.447065 4.375164 3.105357 20 H 2.447071 4.375204 3.397422 3.684784 3.105346 21 H 5.847507 6.404395 5.847528 6.404408 1.095367 22 O 4.043301 5.179812 4.658325 4.633447 1.413988 23 O 4.658288 4.633452 4.043305 5.179833 1.413987 16 17 18 19 20 16 C 0.000000 17 C 1.551476 0.000000 18 H 2.888004 2.888016 0.000000 19 H 1.095982 2.210297 3.854442 0.000000 20 H 2.210296 1.095982 3.854446 2.374663 0.000000 21 H 3.162853 3.162852 1.798909 3.744066 3.744043 22 O 2.363821 1.427505 2.072604 3.097766 2.040270 23 O 1.427504 2.363819 2.072607 2.040265 3.097740 21 22 23 21 H 0.000000 22 O 2.048048 0.000000 23 O 2.048044 2.288064 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 -0.728917 -1.294304 0.107147 2 1 0 -0.709336 -2.386726 0.141137 3 6 0 -0.629712 -0.669132 1.480680 4 1 0 -0.566174 -1.280494 2.377488 5 6 0 -0.629700 0.669066 1.480709 6 1 0 -0.566153 1.280387 2.377545 7 6 0 -0.728898 1.294299 0.107205 8 1 0 -0.709299 2.386720 0.141241 9 6 0 -2.032728 -0.778349 -0.569204 10 6 0 -2.032724 0.778394 -0.569156 11 1 0 -2.094499 -1.169387 -1.592532 12 1 0 -2.897418 1.171677 -0.027532 13 1 0 -2.094515 1.169496 -1.592458 14 1 0 -2.897436 -1.171662 -0.027626 15 6 0 2.333547 0.000000 0.292076 16 6 0 0.438951 0.775747 -0.765573 17 6 0 0.438950 -0.775730 -0.765593 18 1 0 2.206106 0.000003 1.382904 19 1 0 0.345514 1.187354 -1.777020 20 1 0 0.345539 -1.187309 -1.777054 21 1 0 3.398564 -0.000008 0.036012 22 8 0 1.729146 -1.144032 -0.278235 23 8 0 1.729163 1.144032 -0.278247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387980 1.1642234 1.0614587 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 675.1336523541 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Product\endo_product_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000138 -0.000001 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.585670323 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287299 0.000624093 0.000754560 2 1 0.000008645 -0.000485968 0.000036113 3 6 -0.000161225 -0.001030138 -0.000226007 4 1 0.000027267 0.000409677 -0.000182531 5 6 -0.000160698 0.001030124 -0.000225997 6 1 0.000027307 -0.000409693 -0.000182581 7 6 -0.000287414 -0.000624072 0.000754566 8 1 0.000008567 0.000485990 0.000036161 9 6 0.000020351 0.000312566 -0.000024955 10 6 0.000020330 -0.000312563 -0.000024880 11 1 -0.000016244 0.000056648 -0.000164542 12 1 -0.000461746 -0.000083658 0.000175081 13 1 -0.000016165 -0.000056608 -0.000164626 14 1 -0.000461690 0.000083694 0.000175252 15 6 0.000270437 -0.000000471 -0.000764823 16 6 0.001284942 0.001192394 0.000418063 17 6 0.001285027 -0.001192664 0.000418462 18 1 0.000104304 0.000000189 0.000759256 19 1 0.000100963 0.000153475 -0.000575776 20 1 0.000100852 -0.000153535 -0.000575624 21 1 0.000711211 0.000000010 -0.000119148 22 8 -0.001058715 0.001004427 -0.000148395 23 8 -0.001059005 -0.001003916 -0.000147629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285027 RMS 0.000528789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845623 RMS 0.000256538 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= -3.76D-04 DEPred=-3.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5717D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01272 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08309 Eigenvalues --- 0.08389 0.08821 0.09070 0.09870 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14940 0.16000 Eigenvalues --- 0.16846 0.18518 0.20518 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27657 0.28067 Eigenvalues --- 0.30092 0.32585 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33835 Eigenvalues --- 0.34083 0.35495 0.35902 0.36215 0.36487 Eigenvalues --- 0.37868 0.39061 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24310034D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07030 -0.07030 Iteration 1 RMS(Cart)= 0.00577251 RMS(Int)= 0.00002398 Iteration 2 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R2 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R3 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94354 R4 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R5 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R6 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R7 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R8 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R9 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R10 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R11 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R12 2.94182 -0.00027 0.00036 -0.00129 -0.00093 2.94089 R13 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R14 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R15 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R16 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R17 2.07539 0.00075 0.00051 0.00221 0.00272 2.07810 R18 2.06994 0.00072 0.00034 0.00211 0.00245 2.07239 R19 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R20 2.67205 -0.00006 -0.00106 -0.00050 -0.00155 2.67049 R21 2.93187 0.00063 0.00018 0.00268 0.00285 2.93472 R22 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R23 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R24 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R25 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 A1 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A2 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A3 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A4 1.88863 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A5 1.90095 0.00010 -0.00009 0.00045 0.00036 1.90130 A6 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A7 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A8 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A9 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A10 2.16795 -0.00028 -0.00090 -0.00194 -0.00285 2.16511 A11 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A12 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A13 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A14 1.88862 -0.00017 0.00018 -0.00061 -0.00043 1.88819 A15 1.90095 0.00010 -0.00009 0.00044 0.00035 1.90131 A16 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A17 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A18 1.85040 0.00011 -0.00048 0.00114 0.00066 1.85106 A19 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A20 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A21 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A22 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A23 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A24 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A25 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A26 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A27 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A28 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A29 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A30 1.86420 0.00004 0.00041 0.00052 0.00092 1.86512 A31 1.92305 -0.00013 -0.00221 -0.00172 -0.00393 1.91913 A32 1.92945 0.00011 0.00038 0.00007 0.00046 1.92990 A33 1.92945 0.00011 0.00038 0.00007 0.00045 1.92991 A34 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A35 1.89790 0.00027 0.00062 0.00143 0.00204 1.89995 A36 1.88518 -0.00064 0.00030 -0.00122 -0.00095 1.88423 A37 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A38 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A39 1.98572 0.00045 0.00001 0.00326 0.00328 1.98900 A40 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A41 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A42 1.87048 -0.00010 0.00105 -0.00090 0.00014 1.87062 A43 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A44 1.90745 0.00001 -0.00049 0.00027 -0.00023 1.90722 A45 1.98571 0.00045 0.00001 0.00327 0.00328 1.98899 A46 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A47 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A48 1.87048 -0.00010 0.00105 -0.00091 0.00014 1.87062 A49 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A50 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 D1 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01628 D2 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D3 2.13104 -0.00002 0.00038 0.00094 0.00132 2.13236 D4 -1.00923 -0.00001 0.00033 -0.00043 -0.00009 -1.00933 D5 -2.14806 0.00007 -0.00014 0.00219 0.00205 -2.14601 D6 0.99485 0.00008 -0.00019 0.00082 0.00063 0.99548 D7 3.12082 -0.00008 0.00007 -0.00069 -0.00062 3.12020 D8 -1.03841 -0.00008 -0.00015 -0.00161 -0.00176 -1.04018 D9 0.99679 0.00006 0.00006 0.00043 0.00049 0.99728 D10 0.95597 -0.00001 -0.00033 0.00030 -0.00003 0.95594 D11 3.07992 -0.00001 -0.00054 -0.00062 -0.00117 3.07875 D12 -1.16806 0.00013 -0.00034 0.00143 0.00109 -1.16698 D13 -1.08107 -0.00010 -0.00006 -0.00050 -0.00057 -1.08163 D14 1.04288 -0.00010 -0.00028 -0.00143 -0.00170 1.04118 D15 3.07809 0.00004 -0.00007 0.00062 0.00055 3.07864 D16 -3.10370 0.00004 -0.00012 0.00015 0.00003 -3.10367 D17 1.03018 0.00005 0.00076 0.00168 0.00244 1.03262 D18 -1.05953 -0.00012 -0.00023 0.00050 0.00027 -1.05926 D19 -0.94507 0.00005 0.00018 -0.00021 -0.00002 -0.94508 D20 -3.09437 0.00007 0.00106 0.00133 0.00239 -3.09198 D21 1.09911 -0.00010 0.00007 0.00015 0.00021 1.09932 D22 1.08366 -0.00004 0.00009 -0.00010 -0.00001 1.08365 D23 -1.06565 -0.00003 0.00097 0.00143 0.00240 -1.06325 D24 3.12783 -0.00020 -0.00002 0.00025 0.00022 3.12806 D25 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14150 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14150 D29 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D30 1.00924 0.00001 -0.00033 0.00042 0.00009 1.00933 D31 -0.99485 -0.00008 0.00019 -0.00083 -0.00064 -0.99549 D32 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D33 -2.13103 0.00002 -0.00038 -0.00094 -0.00132 -2.13236 D34 2.14807 -0.00007 0.00014 -0.00219 -0.00205 2.14602 D35 -0.95599 0.00001 0.00033 -0.00029 0.00004 -0.95595 D36 1.16803 -0.00013 0.00034 -0.00141 -0.00107 1.16696 D37 -3.07994 0.00001 0.00055 0.00063 0.00118 -3.07876 D38 -3.12084 0.00008 -0.00007 0.00070 0.00063 -3.12021 D39 -0.99682 -0.00006 -0.00006 -0.00042 -0.00048 -0.99730 D40 1.03839 0.00008 0.00015 0.00162 0.00177 1.04016 D41 1.08105 0.00010 0.00006 0.00051 0.00058 1.08162 D42 -3.07811 -0.00004 0.00007 -0.00061 -0.00054 -3.07865 D43 -1.04291 0.00010 0.00028 0.00144 0.00171 -1.04119 D44 0.94504 -0.00005 -0.00018 0.00021 0.00003 0.94507 D45 3.09434 -0.00007 -0.00106 -0.00132 -0.00238 3.09196 D46 -1.09914 0.00010 -0.00007 -0.00014 -0.00020 -1.09934 D47 3.10368 -0.00004 0.00012 -0.00014 -0.00002 3.10365 D48 -1.03020 -0.00005 -0.00076 -0.00167 -0.00243 -1.03263 D49 1.05950 0.00012 0.00023 -0.00049 -0.00026 1.05924 D50 -1.08369 0.00004 -0.00009 0.00011 0.00002 -1.08367 D51 1.06562 0.00003 -0.00097 -0.00142 -0.00239 1.06323 D52 -3.12786 0.00020 0.00002 -0.00024 -0.00021 -3.12808 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -2.10347 -0.00009 0.00018 -0.00134 -0.00115 -2.10462 D55 2.10965 0.00002 -0.00033 -0.00011 -0.00044 2.10921 D56 -2.10961 -0.00002 0.00033 0.00009 0.00042 -2.10919 D57 2.07009 -0.00011 0.00051 -0.00124 -0.00072 2.06936 D58 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D59 2.10351 0.00009 -0.00019 0.00132 0.00114 2.10465 D60 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D61 -2.07004 0.00011 -0.00052 0.00122 0.00071 -2.06933 D62 1.71029 0.00008 0.00129 0.01239 0.01368 1.72396 D63 -2.45960 0.00016 -0.00081 0.01123 0.01042 -2.44918 D64 -0.40278 0.00028 0.00041 0.01304 0.01345 -0.38933 D65 -1.71026 -0.00008 -0.00129 -0.01240 -0.01369 -1.72395 D66 2.45962 -0.00016 0.00081 -0.01124 -0.01043 2.44919 D67 0.40280 -0.00028 -0.00042 -0.01304 -0.01345 0.38935 D68 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D69 2.12050 -0.00005 -0.00088 -0.00090 -0.00178 2.11871 D70 -2.13863 -0.00029 0.00001 -0.00289 -0.00288 -2.14151 D71 -2.12045 0.00005 0.00088 0.00089 0.00177 -2.11868 D72 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D73 2.02409 -0.00024 0.00089 -0.00200 -0.00111 2.02298 D74 2.13868 0.00029 -0.00002 0.00288 0.00286 2.14154 D75 -2.02403 0.00024 -0.00090 0.00198 0.00109 -2.02294 D76 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D77 1.84974 -0.00005 0.00036 0.00748 0.00785 1.85759 D78 -0.24079 0.00007 0.00030 0.00737 0.00768 -0.23311 D79 -2.32293 0.00017 0.00047 0.00923 0.00972 -2.31321 D80 -1.84979 0.00005 -0.00036 -0.00747 -0.00783 -1.85762 D81 0.24073 -0.00007 -0.00030 -0.00735 -0.00766 0.23307 D82 2.32288 -0.00017 -0.00047 -0.00922 -0.00970 2.31318 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045447 0.001800 NO RMS Displacement 0.005772 0.001200 NO Predicted change in Energy=-3.114529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731620 -1.294433 0.115859 2 1 0 -0.712445 -2.387507 0.150233 3 6 0 -0.628007 -0.669361 1.488038 4 1 0 -0.560126 -1.277922 2.385895 5 6 0 -0.627995 0.669272 1.488079 6 1 0 -0.560106 1.277777 2.385974 7 6 0 -0.731603 1.294430 0.115939 8 1 0 -0.712414 2.387502 0.150380 9 6 0 -2.038582 -0.778097 -0.556110 10 6 0 -2.038576 0.778153 -0.556055 11 1 0 -2.103665 -1.168121 -1.579760 12 1 0 -2.902935 1.169696 -0.011648 13 1 0 -2.103670 1.168251 -1.579675 14 1 0 -2.902952 -1.169674 -0.011745 15 6 0 2.342743 -0.000007 0.275224 16 6 0 0.435012 0.776512 -0.761870 17 6 0 0.435008 -0.776475 -0.761909 18 1 0 2.237493 -0.000022 1.369861 19 1 0 0.336345 1.187052 -1.774223 20 1 0 0.336358 -1.186963 -1.774285 21 1 0 3.404640 -0.000008 0.001279 22 8 0 1.727000 -1.142970 -0.282926 23 8 0 1.727015 1.142976 -0.282897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093783 0.000000 3 C 1.511398 2.179192 0.000000 4 H 2.276565 2.500513 1.086785 0.000000 5 C 2.397887 3.337793 1.338634 2.145285 0.000000 6 H 3.434982 4.296051 2.145285 2.555699 1.086785 7 C 2.588863 3.682147 2.397887 3.434982 1.511398 8 H 3.682147 4.775009 3.337794 4.296051 2.179192 9 C 1.557657 2.201763 2.485978 3.330323 2.874604 10 C 2.540711 3.504122 2.874599 3.881795 2.485976 11 H 2.184854 2.532839 3.440598 4.256876 3.868495 12 H 3.286761 4.180687 3.287323 4.150639 2.770372 13 H 3.289707 4.191838 3.868497 4.908364 3.440598 14 H 2.178653 2.511508 2.770385 3.353986 3.287343 15 C 3.339557 3.879427 3.277851 3.809810 3.277840 16 C 2.533821 3.487062 2.877958 3.888371 2.490734 17 C 1.549122 2.178090 2.490730 3.339223 2.877952 18 H 3.473276 3.986190 2.945007 3.239140 2.944987 19 H 3.297079 4.192966 3.875383 4.917962 3.441027 20 H 2.173654 2.499012 3.441026 4.256648 3.875384 21 H 4.335586 4.761589 4.349796 4.799878 4.349788 22 O 2.495352 2.772615 2.984405 3.517352 3.459290 23 O 3.484947 4.313106 3.459321 4.267812 2.984430 6 7 8 9 10 6 H 0.000000 7 C 2.276565 0.000000 8 H 2.500513 1.093783 0.000000 9 C 3.881800 2.540711 3.504122 0.000000 10 C 3.330320 1.557657 2.201763 1.556251 0.000000 11 H 4.908364 3.289698 4.191828 1.097366 2.200044 12 H 3.353971 2.178651 2.511511 2.199419 1.093984 13 H 4.256872 2.184856 2.532836 2.200044 1.097366 14 H 4.150662 3.286771 4.180699 1.093984 2.199420 15 C 3.809794 3.339542 3.879403 4.526870 4.526866 16 C 3.339229 1.549122 2.178090 2.928790 2.482136 17 C 3.888363 2.533820 3.487061 2.482137 2.928799 18 H 3.239107 3.473248 3.986145 4.753902 4.753890 19 H 4.256653 2.173651 2.499014 3.314497 2.700256 20 H 4.917961 3.297090 4.192977 2.700270 3.314525 21 H 4.799866 4.335576 4.761572 5.526732 5.526731 22 O 4.267774 3.484931 4.313088 3.793068 4.236139 23 O 3.517381 2.495358 2.772613 4.236141 3.793071 11 12 13 14 15 11 H 0.000000 12 H 2.926294 0.000000 13 H 2.336373 1.759982 0.000000 14 H 1.759981 2.339370 2.926286 0.000000 15 C 4.957419 5.382160 4.957426 5.382173 0.000000 16 C 3.300821 3.443736 2.695769 3.936029 2.306076 17 C 2.695762 3.936031 3.300847 3.443737 2.306079 18 H 5.376836 5.449845 5.376832 5.449870 1.099685 19 H 3.396808 3.687805 2.447831 4.376475 3.104026 20 H 2.447837 4.376500 3.396858 3.687814 3.104019 21 H 5.848555 6.415129 5.848566 6.415138 1.096664 22 O 4.044305 5.182501 4.658040 4.637963 1.413165 23 O 4.658018 4.637966 4.044307 5.182515 1.413164 16 17 18 19 20 16 C 0.000000 17 C 1.552986 0.000000 18 H 2.897623 2.897632 0.000000 19 H 1.096876 2.211324 3.861188 0.000000 20 H 2.211323 1.096876 3.861191 2.374016 0.000000 21 H 3.162921 3.162921 1.798680 3.738443 3.738428 22 O 2.362844 1.425828 2.073316 3.096270 2.039601 23 O 1.425827 2.362843 2.073317 2.039597 3.096253 21 22 23 21 H 0.000000 22 O 2.049783 0.000000 23 O 2.049780 2.285946 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 -0.730992 -1.294433 0.107605 2 1 0 -0.712052 -2.387506 0.142126 3 6 0 -0.636764 -0.669340 1.480450 4 1 0 -0.575024 -1.277887 2.378760 5 6 0 -0.636754 0.669294 1.480471 6 1 0 -0.575006 1.277812 2.378800 7 6 0 -0.730978 1.294430 0.107645 8 1 0 -0.712026 2.387503 0.142200 9 6 0 -2.033330 -0.778109 -0.573293 10 6 0 -2.033326 0.778142 -0.573261 11 1 0 -2.091412 -1.168149 -1.597358 12 1 0 -2.901387 1.169692 -0.034783 13 1 0 -2.091420 1.168224 -1.597309 14 1 0 -2.901401 -1.169678 -0.034844 15 6 0 2.342208 -0.000001 0.287966 16 6 0 0.441611 0.776499 -0.762160 17 6 0 0.441610 -0.776487 -0.762174 18 1 0 2.229476 0.000000 1.381858 19 1 0 0.349868 1.187024 -1.775170 20 1 0 0.349883 -1.186991 -1.775195 21 1 0 3.405953 -0.000006 0.021287 22 8 0 1.730296 -1.142973 -0.274364 23 8 0 1.730309 1.142973 -0.274370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401213 1.1612030 1.0588841 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 674.8119253752 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Product\endo_product_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000690 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.585701004 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091200 -0.000002537 0.000342764 2 1 -0.000005189 -0.000089867 -0.000029098 3 6 0.000130967 -0.000139835 -0.000073760 4 1 -0.000003265 0.000024559 -0.000076584 5 6 0.000130902 0.000139894 -0.000073788 6 1 -0.000003254 -0.000024552 -0.000076604 7 6 -0.000091219 0.000002584 0.000342749 8 1 -0.000005231 0.000089865 -0.000029050 9 6 0.000250225 0.000136887 -0.000059048 10 6 0.000250227 -0.000136884 -0.000058826 11 1 -0.000039024 -0.000046444 -0.000024524 12 1 -0.000019238 0.000070086 0.000044261 13 1 -0.000038934 0.000046489 -0.000024525 14 1 -0.000019158 -0.000070080 0.000044370 15 6 0.000236125 -0.000000215 0.000267541 16 6 0.000250523 0.000267806 -0.000239537 17 6 0.000250612 -0.000267899 -0.000239307 18 1 -0.000110125 0.000000047 0.000057601 19 1 0.000015806 0.000036009 -0.000066662 20 1 0.000015740 -0.000036120 -0.000066542 21 1 -0.000063230 -0.000000082 -0.000272920 22 8 -0.000520883 -0.000199844 0.000155536 23 8 -0.000521176 0.000200133 0.000155954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521176 RMS 0.000163647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389244 RMS 0.000088602 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=-3.11D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2478D-01 Trust test= 9.85D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01053 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05552 0.06534 0.06860 Eigenvalues --- 0.07468 0.07565 0.07737 0.07810 0.08233 Eigenvalues --- 0.08376 0.08836 0.09662 0.10132 0.10201 Eigenvalues --- 0.11745 0.12148 0.12403 0.15060 0.16000 Eigenvalues --- 0.16866 0.18519 0.21745 0.23610 0.24235 Eigenvalues --- 0.25347 0.25538 0.27290 0.28069 0.28748 Eigenvalues --- 0.29837 0.32515 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33347 0.33381 0.33759 Eigenvalues --- 0.33924 0.34909 0.35921 0.36215 0.36249 Eigenvalues --- 0.37303 0.39088 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00330354D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98062 0.03841 -0.01904 Iteration 1 RMS(Cart)= 0.00124868 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R2 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R3 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R4 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R5 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R6 2.52965 0.00013 0.00007 0.00019 0.00025 2.52991 R7 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R8 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R9 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R10 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R11 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R12 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R13 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R14 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R15 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R16 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R17 2.07810 0.00007 0.00008 0.00042 0.00050 2.07861 R18 2.07239 0.00001 0.00004 0.00025 0.00029 2.07269 R19 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R20 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67065 R21 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93650 R22 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R23 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R24 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R25 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 A1 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A2 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A3 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A4 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A5 1.90130 -0.00006 -0.00003 -0.00081 -0.00085 1.90046 A6 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A7 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A8 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A9 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A10 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A11 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A12 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A13 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A14 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A15 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A16 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A17 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A18 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A19 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A20 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A21 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A22 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A23 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A24 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A25 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A26 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A27 1.91173 0.00000 -0.00008 0.00024 0.00016 1.91190 A28 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A29 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A30 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A31 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92002 A32 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A33 1.92991 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A34 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A35 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89919 A36 1.88423 0.00010 0.00010 0.00054 0.00063 1.88486 A37 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A38 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A39 1.98900 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A40 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A41 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A42 1.87062 0.00007 0.00028 0.00062 0.00090 1.87152 A43 1.91170 0.00000 0.00005 -0.00024 -0.00019 1.91152 A44 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A45 1.98899 -0.00024 -0.00006 -0.00200 -0.00207 1.98692 A46 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A47 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A48 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A49 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 A50 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 D1 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01604 D2 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D3 2.13236 0.00006 0.00008 0.00090 0.00097 2.13333 D4 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D5 -2.14601 0.00000 -0.00008 0.00077 0.00069 -2.14532 D6 0.99548 0.00003 -0.00006 0.00079 0.00073 0.99622 D7 3.12020 -0.00002 0.00003 -0.00003 0.00000 3.12019 D8 -1.04018 0.00004 -0.00001 0.00050 0.00050 -1.03968 D9 0.99728 0.00000 0.00001 0.00016 0.00017 0.99745 D10 0.95594 -0.00009 -0.00009 -0.00083 -0.00092 0.95501 D11 3.07875 -0.00003 -0.00012 -0.00029 -0.00042 3.07833 D12 -1.16698 -0.00008 -0.00011 -0.00064 -0.00075 -1.16773 D13 -1.08163 -0.00002 -0.00001 -0.00020 -0.00020 -1.08184 D14 1.04118 0.00004 -0.00004 0.00034 0.00030 1.04148 D15 3.07864 0.00000 -0.00003 0.00000 -0.00003 3.07861 D16 -3.10367 0.00000 -0.00003 -0.00020 -0.00024 -3.10390 D17 1.03262 -0.00003 0.00016 -0.00142 -0.00126 1.03136 D18 -1.05926 -0.00004 -0.00007 -0.00154 -0.00161 -1.06087 D19 -0.94508 -0.00001 0.00005 -0.00047 -0.00042 -0.94551 D20 -3.09198 -0.00004 0.00024 -0.00169 -0.00144 -3.09343 D21 1.09932 -0.00005 0.00002 -0.00181 -0.00180 1.09752 D22 1.08365 -0.00001 0.00002 -0.00009 -0.00007 1.08358 D23 -1.06325 -0.00004 0.00022 -0.00131 -0.00109 -1.06434 D24 3.12806 -0.00005 -0.00001 -0.00143 -0.00144 3.12661 D25 -3.14150 -0.00004 -0.00002 -0.00002 -0.00004 -3.14153 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14150 0.00004 0.00001 0.00002 0.00004 3.14153 D29 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D30 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D31 -0.99549 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D32 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01604 D33 -2.13236 -0.00006 -0.00008 -0.00090 -0.00097 -2.13333 D34 2.14602 0.00000 0.00008 -0.00077 -0.00070 2.14532 D35 -0.95595 0.00009 0.00009 0.00084 0.00093 -0.95502 D36 1.16696 0.00008 0.00011 0.00064 0.00076 1.16772 D37 -3.07876 0.00003 0.00012 0.00030 0.00043 -3.07834 D38 -3.12021 0.00002 -0.00003 0.00004 0.00001 -3.12020 D39 -0.99730 0.00000 -0.00001 -0.00016 -0.00016 -0.99746 D40 1.04016 -0.00004 0.00001 -0.00050 -0.00049 1.03967 D41 1.08162 0.00002 0.00001 0.00020 0.00021 1.08183 D42 -3.07865 0.00000 0.00003 0.00001 0.00004 -3.07861 D43 -1.04119 -0.00004 0.00004 -0.00034 -0.00029 -1.04148 D44 0.94507 0.00001 -0.00005 0.00048 0.00043 0.94549 D45 3.09196 0.00004 -0.00024 0.00169 0.00145 3.09341 D46 -1.09934 0.00005 -0.00002 0.00182 0.00181 -1.09754 D47 3.10365 0.00000 0.00003 0.00021 0.00024 3.10389 D48 -1.03263 0.00003 -0.00016 0.00142 0.00126 -1.03137 D49 1.05924 0.00004 0.00007 0.00155 0.00162 1.06086 D50 -1.08367 0.00001 -0.00002 0.00010 0.00007 -1.08359 D51 1.06323 0.00004 -0.00022 0.00131 0.00110 1.06433 D52 -3.12808 0.00005 0.00001 0.00144 0.00145 -3.12663 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D54 -2.10462 0.00005 0.00007 0.00029 0.00037 -2.10426 D55 2.10921 0.00004 -0.00008 0.00056 0.00048 2.10970 D56 -2.10919 -0.00004 0.00008 -0.00057 -0.00049 -2.10968 D57 2.06936 0.00001 0.00015 -0.00028 -0.00012 2.06924 D58 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D59 2.10465 -0.00005 -0.00007 -0.00030 -0.00038 2.10427 D60 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D61 -2.06933 -0.00001 -0.00015 0.00027 0.00011 -2.06922 D62 1.72396 0.00001 0.00008 0.00562 0.00570 1.72967 D63 -2.44918 0.00016 -0.00042 0.00673 0.00631 -2.44286 D64 -0.38933 0.00005 -0.00015 0.00550 0.00535 -0.38398 D65 -1.72395 -0.00001 -0.00008 -0.00562 -0.00571 -1.72966 D66 2.44919 -0.00016 0.00042 -0.00674 -0.00632 2.44287 D67 0.38935 -0.00005 0.00015 -0.00551 -0.00536 0.38399 D68 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D69 2.11871 0.00011 -0.00020 0.00140 0.00120 2.11991 D70 -2.14151 0.00023 0.00006 0.00248 0.00254 -2.13897 D71 -2.11868 -0.00011 0.00020 -0.00141 -0.00121 -2.11989 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D73 2.02298 0.00013 0.00026 0.00107 0.00133 2.02431 D74 2.14154 -0.00023 -0.00006 -0.00249 -0.00255 2.13899 D75 -2.02294 -0.00013 -0.00026 -0.00108 -0.00135 -2.02429 D76 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D77 1.85759 -0.00004 -0.00005 0.00190 0.00184 1.85943 D78 -0.23311 0.00004 -0.00007 0.00327 0.00321 -0.22990 D79 -2.31321 -0.00002 -0.00006 0.00224 0.00218 -2.31103 D80 -1.85762 0.00004 0.00005 -0.00189 -0.00183 -1.85946 D81 0.23307 -0.00004 0.00007 -0.00326 -0.00319 0.22988 D82 2.31318 0.00002 0.00006 -0.00222 -0.00216 2.31101 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005755 0.001800 NO RMS Displacement 0.001249 0.001200 NO Predicted change in Energy=-4.993904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732046 -1.294665 0.115746 2 1 0 -0.713125 -2.387917 0.150013 3 6 0 -0.627078 -0.669427 1.487372 4 1 0 -0.558311 -1.277533 2.385304 5 6 0 -0.627070 0.669341 1.487413 6 1 0 -0.558296 1.277391 2.385382 7 6 0 -0.732032 1.294664 0.115826 8 1 0 -0.713099 2.387914 0.150159 9 6 0 -2.038583 -0.778037 -0.556482 10 6 0 -2.038577 0.778091 -0.556429 11 1 0 -2.103871 -1.168294 -1.580098 12 1 0 -2.903017 1.169619 -0.011880 13 1 0 -2.103870 1.168417 -1.580019 14 1 0 -2.903030 -1.169596 -0.011966 15 6 0 2.341898 -0.000010 0.276346 16 6 0 0.434806 0.776983 -0.762002 17 6 0 0.434802 -0.776943 -0.762044 18 1 0 2.239897 -0.000032 1.371557 19 1 0 0.337448 1.188110 -1.774448 20 1 0 0.337453 -1.188014 -1.774513 21 1 0 3.402871 -0.000009 -0.001767 22 8 0 1.724869 -1.143300 -0.279926 23 8 0 1.724881 1.143307 -0.279883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093953 0.000000 3 C 1.511058 2.179252 0.000000 4 H 2.276262 2.500689 1.086648 0.000000 5 C 2.397876 3.338094 1.338768 2.145054 0.000000 6 H 3.434663 4.295967 2.145054 2.554924 1.086648 7 C 2.589330 3.682789 2.397876 3.434663 1.511058 8 H 3.682789 4.775832 3.338095 4.295967 2.179253 9 C 1.557509 2.201747 2.486258 3.330886 2.874852 10 C 2.540701 3.504211 2.874850 3.882083 2.486256 11 H 2.184894 2.532774 3.440808 4.257358 3.868781 12 H 3.286655 4.180658 3.287818 4.151227 2.770937 13 H 3.290030 4.192219 3.868782 4.908687 3.440807 14 H 2.178331 2.511221 2.770945 3.355035 3.287829 15 C 3.339320 3.879591 3.275595 3.806702 3.275589 16 C 2.534505 3.487996 2.877392 3.887526 2.489786 17 C 1.549222 2.178261 2.489783 3.338063 2.877389 18 H 3.476432 3.989299 2.946362 3.238774 2.946350 19 H 3.298610 4.194667 3.875594 4.917857 3.440807 20 H 2.174462 2.499456 3.440806 4.256111 3.875595 21 H 4.334453 4.760941 4.348120 4.798034 4.348115 22 O 2.493170 2.770872 2.979858 3.512033 3.455542 23 O 3.483780 4.312566 3.455562 4.263408 2.979874 6 7 8 9 10 6 H 0.000000 7 C 2.276262 0.000000 8 H 2.500689 1.093953 0.000000 9 C 3.882086 2.540701 3.504211 0.000000 10 C 3.330884 1.557509 2.201747 1.556127 0.000000 11 H 4.908687 3.290025 4.192213 1.097431 2.200131 12 H 3.355026 2.178329 2.511223 2.199364 1.094113 13 H 4.257356 2.184895 2.532772 2.200131 1.097431 14 H 4.151241 3.286661 4.180665 1.094113 2.199364 15 C 3.806693 3.339311 3.879576 4.526316 4.526314 16 C 3.338066 1.549222 2.178261 2.928819 2.481912 17 C 3.887521 2.534505 3.487995 2.481913 2.928824 18 H 3.238754 3.476415 3.989271 4.756891 4.756884 19 H 4.256115 2.174460 2.499458 3.315826 2.701330 20 H 4.917857 3.298617 4.194674 2.701339 3.315843 21 H 4.798028 4.334447 4.760931 5.524713 5.524712 22 O 4.263385 3.483770 4.312555 3.791236 4.234587 23 O 3.512052 2.493174 2.770871 4.234588 3.791237 11 12 13 14 15 11 H 0.000000 12 H 2.926394 0.000000 13 H 2.336711 1.760028 0.000000 14 H 1.760027 2.339215 2.926389 0.000000 15 C 4.957432 5.381472 4.957436 5.381480 0.000000 16 C 3.301252 3.443531 2.695784 3.936099 2.306271 17 C 2.695780 3.936100 3.301267 3.443533 2.306273 18 H 5.380095 5.452664 5.380092 5.452679 1.099951 19 H 3.398596 3.688848 2.449127 4.377879 3.104063 20 H 2.449132 4.377894 3.398626 3.688854 3.104058 21 H 5.846385 6.413451 5.846392 6.413456 1.096818 22 O 4.043553 5.180615 4.657631 4.635724 1.413250 23 O 4.657618 4.635726 4.043553 5.180624 1.413250 16 17 18 19 20 16 C 0.000000 17 C 1.553926 0.000000 18 H 2.900721 2.900726 0.000000 19 H 1.097064 2.212662 3.863722 0.000000 20 H 2.212662 1.097065 3.863723 2.376125 0.000000 21 H 3.160867 3.160867 1.799591 3.735083 3.735073 22 O 2.363080 1.425106 2.073575 3.097420 2.039783 23 O 1.425106 2.363080 2.073576 2.039780 3.097409 21 22 23 21 H 0.000000 22 O 2.049433 0.000000 23 O 2.049432 2.286608 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 -0.730909 -1.294666 0.107922 2 1 0 -0.712180 -2.387917 0.142318 3 6 0 -0.633731 -0.669399 1.480108 4 1 0 -0.570061 -1.277486 2.378428 5 6 0 -0.633725 0.669369 1.480121 6 1 0 -0.570051 1.277438 2.378453 7 6 0 -0.730901 1.294664 0.107947 8 1 0 -0.712164 2.387915 0.142365 9 6 0 -2.033610 -0.778054 -0.571724 10 6 0 -2.033607 0.778074 -0.571704 11 1 0 -2.093084 -1.168332 -1.595687 12 1 0 -2.901125 1.169612 -0.032079 13 1 0 -2.093089 1.168379 -1.595656 14 1 0 -2.901133 -1.169603 -0.032116 15 6 0 2.342071 -0.000001 0.285943 16 6 0 0.440904 0.776967 -0.763232 17 6 0 0.440903 -0.776959 -0.763241 18 1 0 2.233854 0.000000 1.380558 19 1 0 0.349294 1.188073 -1.776222 20 1 0 0.349304 -1.188052 -1.776238 21 1 0 3.404606 -0.000004 0.013858 22 8 0 1.728212 -1.143304 -0.273800 23 8 0 1.728220 1.143304 -0.273803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400980 1.1621974 1.0594350 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 674.9015345336 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Product\endo_product_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000430 -0.000001 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) = -500.585707272 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076749 -0.000025835 0.000002038 2 1 0.000004348 0.000022008 -0.000017270 3 6 0.000024615 0.000093006 0.000003135 4 1 0.000011779 -0.000043575 -0.000011519 5 6 0.000024703 -0.000092967 0.000003088 6 1 0.000011788 0.000043558 -0.000011533 7 6 -0.000076804 0.000025887 0.000002051 8 1 0.000004342 -0.000022024 -0.000017264 9 6 0.000059496 0.000033996 0.000038900 10 6 0.000059515 -0.000033974 0.000039025 11 1 -0.000010020 -0.000025422 0.000013942 12 1 0.000006958 0.000023179 -0.000016025 13 1 -0.000009979 0.000025440 0.000013930 14 1 0.000007001 -0.000023185 -0.000015956 15 6 0.000412652 -0.000000111 0.000182093 16 6 -0.000019599 -0.000047715 -0.000167154 17 6 -0.000019558 0.000047655 -0.000167001 18 1 -0.000072964 0.000000048 -0.000133065 19 1 0.000001141 -0.000042443 0.000021539 20 1 0.000001115 0.000042359 0.000021615 21 1 -0.000080970 -0.000000053 -0.000077764 22 8 -0.000131315 -0.000128304 0.000146433 23 8 -0.000131496 0.000128472 0.000146764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412652 RMS 0.000082430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132167 RMS 0.000032201 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= -6.27D-06 DEPred=-4.99D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4052D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00730 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05467 0.06536 0.06683 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09207 0.10140 0.10339 Eigenvalues --- 0.11747 0.12151 0.12550 0.15288 0.16000 Eigenvalues --- 0.16853 0.18523 0.21836 0.23933 0.24232 Eigenvalues --- 0.25538 0.25942 0.27255 0.28070 0.28820 Eigenvalues --- 0.29993 0.32706 0.32905 0.33014 0.33083 Eigenvalues --- 0.33195 0.33198 0.33362 0.33381 0.33864 Eigenvalues --- 0.34501 0.35550 0.35933 0.36215 0.37136 Eigenvalues --- 0.39099 0.39456 0.52140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.32997576D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39861 -0.35936 -0.06183 0.02258 Iteration 1 RMS(Cart)= 0.00120160 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R2 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R3 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R4 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R5 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R6 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R7 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R8 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R9 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R10 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R11 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R12 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R13 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R14 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R15 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R16 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R17 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R18 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R19 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R20 2.67065 0.00013 0.00034 0.00009 0.00043 2.67108 R21 2.93650 -0.00006 0.00076 -0.00055 0.00022 2.93671 R22 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R23 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R24 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R25 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 A1 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A2 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A3 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A4 1.88894 0.00001 0.00022 0.00015 0.00038 1.88932 A5 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A6 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A7 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A8 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A9 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A10 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A11 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A12 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A13 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A14 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A15 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A16 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A17 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A18 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A19 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A20 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A21 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A22 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A23 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A24 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A25 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A26 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A27 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A28 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A29 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A30 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A31 1.92002 0.00009 0.00091 0.00018 0.00109 1.92112 A32 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A33 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A34 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A35 1.89919 0.00002 -0.00042 0.00049 0.00007 1.89927 A36 1.88486 -0.00005 0.00012 0.00010 0.00020 1.88506 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A39 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A40 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A41 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87152 0.00003 0.00003 0.00060 0.00063 1.87215 A43 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A44 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A45 1.98692 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A46 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A47 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A48 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A49 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A50 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 D1 -0.01604 0.00000 0.00014 0.00046 0.00059 -0.01544 D2 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D3 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D4 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D5 -2.14532 0.00002 0.00040 0.00074 0.00114 -2.14418 D6 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D7 3.12019 0.00001 -0.00005 0.00023 0.00018 3.12038 D8 -1.03968 0.00002 0.00018 0.00028 0.00045 -1.03922 D9 0.99745 -0.00001 0.00007 -0.00006 0.00001 0.99746 D10 0.95501 -0.00001 -0.00026 -0.00003 -0.00030 0.95471 D11 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D12 -1.16773 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D13 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D14 1.04148 0.00002 0.00014 0.00022 0.00036 1.04183 D15 3.07861 0.00000 0.00003 -0.00012 -0.00008 3.07852 D16 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10408 D17 1.03136 0.00000 -0.00065 0.00029 -0.00036 1.03100 D18 -1.06087 0.00000 -0.00056 -0.00017 -0.00073 -1.06160 D19 -0.94551 -0.00002 -0.00023 -0.00023 -0.00046 -0.94597 D20 -3.09343 -0.00001 -0.00082 0.00018 -0.00064 -3.09407 D21 1.09752 -0.00002 -0.00073 -0.00029 -0.00102 1.09651 D22 1.08358 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D23 -1.06434 0.00000 -0.00065 0.00029 -0.00036 -1.06470 D24 3.12661 -0.00001 -0.00056 -0.00017 -0.00073 3.12588 D25 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14094 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14094 D29 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D30 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D31 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D32 0.01604 0.00000 -0.00014 -0.00046 -0.00059 0.01544 D33 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D34 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D35 -0.95502 0.00001 0.00027 0.00004 0.00030 -0.95472 D36 1.16772 0.00002 0.00015 0.00033 0.00048 1.16819 D37 -3.07834 0.00000 0.00004 -0.00001 0.00003 -3.07830 D38 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D39 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D40 1.03967 -0.00002 -0.00017 -0.00027 -0.00045 1.03922 D41 1.08183 -0.00001 0.00009 -0.00017 -0.00008 1.08175 D42 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D43 -1.04148 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D44 0.94549 0.00002 0.00023 0.00024 0.00047 0.94596 D45 3.09341 0.00001 0.00083 -0.00017 0.00065 3.09407 D46 -1.09754 0.00002 0.00073 0.00029 0.00103 -1.09651 D47 3.10389 0.00001 0.00006 0.00012 0.00018 3.10407 D48 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03101 D49 1.06086 0.00000 0.00056 0.00018 0.00074 1.06160 D50 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D51 1.06433 0.00000 0.00066 -0.00029 0.00037 1.06469 D52 -3.12663 0.00001 0.00056 0.00018 0.00074 -3.12588 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10426 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D55 2.10970 0.00000 0.00028 -0.00022 0.00007 2.10976 D56 -2.10968 0.00000 -0.00029 0.00021 -0.00007 -2.10976 D57 2.06924 0.00000 -0.00024 0.00014 -0.00010 2.06914 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10427 0.00000 -0.00005 0.00007 0.00002 2.10429 D60 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D61 -2.06922 0.00000 0.00024 -0.00015 0.00009 -2.06913 D62 1.72967 -0.00003 0.00240 0.00256 0.00495 1.73462 D63 -2.44286 0.00007 0.00319 0.00271 0.00590 -2.43696 D64 -0.38398 0.00007 0.00253 0.00361 0.00614 -0.37784 D65 -1.72966 0.00003 -0.00240 -0.00256 -0.00496 -1.73462 D66 2.44287 -0.00007 -0.00319 -0.00272 -0.00591 2.43697 D67 0.38399 -0.00007 -0.00253 -0.00361 -0.00614 0.37785 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11991 0.00002 0.00069 -0.00017 0.00052 2.12043 D70 -2.13897 0.00006 0.00089 0.00044 0.00133 -2.13764 D71 -2.11989 -0.00002 -0.00070 0.00016 -0.00053 -2.12042 D72 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D73 2.02431 0.00004 0.00020 0.00060 0.00081 2.02512 D74 2.13899 -0.00006 -0.00090 -0.00045 -0.00134 2.13765 D75 -2.02429 -0.00004 -0.00021 -0.00061 -0.00082 -2.02511 D76 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D77 1.85943 0.00002 0.00093 0.00202 0.00295 1.86239 D78 -0.22990 0.00003 0.00148 0.00210 0.00359 -0.22631 D79 -2.31103 0.00003 0.00110 0.00218 0.00328 -2.30776 D80 -1.85946 -0.00002 -0.00092 -0.00202 -0.00294 -1.86240 D81 0.22988 -0.00003 -0.00148 -0.00209 -0.00357 0.22630 D82 2.31101 -0.00003 -0.00109 -0.00217 -0.00326 2.30775 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008155 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-1.504757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732763 -1.294642 0.115669 2 1 0 -0.713860 -2.387934 0.149726 3 6 0 -0.627400 -0.669440 1.487163 4 1 0 -0.557842 -1.277674 2.384917 5 6 0 -0.627394 0.669357 1.487204 6 1 0 -0.557830 1.277536 2.384994 7 6 0 -0.732752 1.294643 0.115748 8 1 0 -0.713840 2.387932 0.149870 9 6 0 -2.038946 -0.777987 -0.556790 10 6 0 -2.038940 0.778038 -0.556741 11 1 0 -2.104045 -1.168494 -1.580342 12 1 0 -2.903514 1.169741 -0.012447 13 1 0 -2.104039 1.168610 -1.580268 14 1 0 -2.903524 -1.169718 -0.012523 15 6 0 2.343021 -0.000013 0.276615 16 6 0 0.434689 0.777043 -0.761506 17 6 0 0.434684 -0.776999 -0.761551 18 1 0 2.244212 -0.000041 1.371993 19 1 0 0.338430 1.188107 -1.774100 20 1 0 0.338428 -1.188004 -1.774169 21 1 0 3.402860 -0.000010 -0.005730 22 8 0 1.723637 -1.143568 -0.277065 23 8 0 1.723647 1.143576 -0.277007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093985 0.000000 3 C 1.510951 2.179320 0.000000 4 H 2.276042 2.500619 1.086623 0.000000 5 C 2.397812 3.338165 1.338797 2.145147 0.000000 6 H 3.434609 4.296096 2.145147 2.555210 1.086623 7 C 2.589285 3.682782 2.397811 3.434609 1.510951 8 H 3.682782 4.775866 3.338165 4.296096 2.179320 9 C 1.557321 2.201579 2.486360 3.331216 2.874924 10 C 2.540520 3.504043 2.874923 3.882391 2.486360 11 H 2.184670 2.532348 3.440802 4.257457 3.868853 12 H 3.286603 4.180662 3.288178 4.152033 2.771292 13 H 3.290018 4.192193 3.868853 4.908944 3.440802 14 H 2.178129 2.510977 2.771295 3.355831 3.288182 15 C 3.341020 3.881081 3.276730 3.806883 3.276728 16 C 2.534612 3.488063 2.876953 3.886767 2.489239 17 C 1.549323 2.178231 2.489238 3.337071 2.876952 18 H 3.480908 3.993265 2.950850 3.241893 2.950845 19 H 3.298898 4.194817 3.875454 4.917398 3.440642 20 H 2.174927 2.499703 3.440642 4.255506 3.875455 21 H 4.335226 4.761694 4.349697 4.799456 4.349695 22 O 2.492180 2.769835 2.977360 3.508457 3.453503 23 O 3.483253 4.312204 3.453512 4.260690 2.977367 6 7 8 9 10 6 H 0.000000 7 C 2.276042 0.000000 8 H 2.500619 1.093985 0.000000 9 C 3.882392 2.540520 3.504043 0.000000 10 C 3.331215 1.557321 2.201579 1.556025 0.000000 11 H 4.908944 3.290016 4.192191 1.097448 2.200224 12 H 3.355827 2.178128 2.510978 2.199416 1.094155 13 H 4.257456 2.184670 2.532347 2.200224 1.097448 14 H 4.152038 3.286606 4.180665 1.094155 2.199416 15 C 3.806879 3.341016 3.881075 4.527852 4.527850 16 C 3.337072 1.549323 2.178231 2.928975 2.482090 17 C 3.886765 2.534612 3.488063 2.482090 2.928977 18 H 3.241884 3.480901 3.993253 4.761391 4.761388 19 H 4.255507 2.174926 2.499703 3.316517 2.702223 20 H 4.917398 3.298901 4.194820 2.702227 3.316524 21 H 4.799453 4.335223 4.761690 5.524687 5.524686 22 O 4.260680 3.483248 4.312199 3.790636 4.234120 23 O 3.508466 2.492182 2.769835 4.234121 3.790637 11 12 13 14 15 11 H 0.000000 12 H 2.926566 0.000000 13 H 2.337104 1.759893 0.000000 14 H 1.759893 2.339459 2.926564 0.000000 15 C 4.958833 5.383123 4.958835 5.383126 0.000000 16 C 3.301632 3.443676 2.696078 3.936308 2.307215 17 C 2.696077 3.936308 3.301638 3.443676 2.307216 18 H 5.384134 5.457486 5.384133 5.457492 1.099825 19 H 3.399528 3.689710 2.450226 4.378671 3.104101 20 H 2.450229 4.378677 3.399541 3.689713 3.104099 21 H 5.845575 6.413947 5.845578 6.413949 1.096803 22 O 4.043550 5.179956 4.657855 4.634790 1.413477 23 O 4.657850 4.634791 4.043550 5.179960 1.413477 16 17 18 19 20 16 C 0.000000 17 C 1.554042 0.000000 18 H 2.903455 2.903457 0.000000 19 H 1.097081 2.212727 3.865437 0.000000 20 H 2.212727 1.097081 3.865437 2.376111 0.000000 21 H 3.159912 3.159912 1.800163 3.732222 3.732218 22 O 2.363221 1.424956 2.073173 3.097841 2.040122 23 O 1.424955 2.363221 2.073173 2.040121 3.097836 21 22 23 21 H 0.000000 22 O 2.049668 0.000000 23 O 2.049667 2.287144 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 -0.731209 -1.294643 0.107931 2 1 0 -0.712470 -2.387933 0.142108 3 6 0 -0.632556 -0.669405 1.479907 4 1 0 -0.567387 -1.277615 2.378006 5 6 0 -0.632554 0.669392 1.479913 6 1 0 -0.567382 1.277595 2.378017 7 6 0 -0.731205 1.294642 0.107942 8 1 0 -0.712463 2.387932 0.142129 9 6 0 -2.034089 -0.778008 -0.570921 10 6 0 -2.034088 0.778017 -0.570913 11 1 0 -2.094181 -1.168542 -1.594769 12 1 0 -2.901314 1.169731 -0.030863 13 1 0 -2.094183 1.168562 -1.594756 14 1 0 -2.901318 -1.169727 -0.030878 15 6 0 2.343747 0.000000 0.283882 16 6 0 0.440513 0.777023 -0.763579 17 6 0 0.440512 -0.777019 -0.763583 18 1 0 2.239583 0.000000 1.378763 19 1 0 0.349205 1.188060 -1.776642 20 1 0 0.349210 -1.188051 -1.776649 21 1 0 3.404954 -0.000002 0.006722 22 8 0 1.727081 -1.143572 -0.272790 23 8 0 1.727085 1.143572 -0.272792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404757 1.1623322 1.0593506 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 674.9093440660 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Product\endo_product_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000236 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=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) = -500.585709201 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011620 -0.000040278 -0.000100447 2 1 0.000003066 0.000042723 0.000003877 3 6 0.000013784 0.000120101 0.000036127 4 1 0.000004277 -0.000033218 0.000014010 5 6 0.000013823 -0.000120133 0.000036122 6 1 0.000004279 0.000033220 0.000014023 7 6 -0.000011665 0.000040313 -0.000100477 8 1 0.000003065 -0.000042716 0.000003872 9 6 -0.000019798 -0.000026135 0.000028253 10 6 -0.000019779 0.000026156 0.000028285 11 1 -0.000002791 0.000002509 0.000007381 12 1 0.000014624 -0.000007304 -0.000019042 13 1 -0.000002779 -0.000002504 0.000007374 14 1 0.000014634 0.000007308 -0.000019027 15 6 -0.000024454 -0.000000045 -0.000003637 16 6 -0.000043621 -0.000164843 -0.000032684 17 6 -0.000043609 0.000164794 -0.000032580 18 1 0.000027558 0.000000037 -0.000056175 19 1 -0.000001654 -0.000025206 0.000025555 20 1 -0.000001673 0.000025169 0.000025589 21 1 -0.000043915 -0.000000018 -0.000007420 22 8 0.000064158 -0.000090845 0.000070419 23 8 0.000064091 0.000090914 0.000070603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164843 RMS 0.000049793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110144 RMS 0.000021023 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= -1.93D-06 DEPred=-1.50D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1088D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06888 Eigenvalues --- 0.07494 0.07567 0.07741 0.07921 0.08389 Eigenvalues --- 0.08445 0.08791 0.09269 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12700 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21797 0.24126 0.24231 Eigenvalues --- 0.25538 0.25943 0.27386 0.28070 0.28666 Eigenvalues --- 0.30317 0.32830 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34231 0.35729 0.35945 0.36215 0.37020 Eigenvalues --- 0.39111 0.39616 0.52329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53487222D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34798 -0.40179 0.04207 0.01163 0.00011 Iteration 1 RMS(Cart)= 0.00072556 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R2 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R3 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R5 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R6 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R7 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R8 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 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 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R12 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R13 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R14 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R15 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R16 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R17 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 R18 2.07266 -0.00004 -0.00005 -0.00003 -0.00009 2.07257 R19 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R20 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R21 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R22 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R23 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R24 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R25 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 A1 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A2 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A3 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A4 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A5 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A6 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A7 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A8 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A9 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A10 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A11 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A12 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A13 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A14 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A15 1.89985 -0.00002 -0.00017 -0.00015 -0.00033 1.89952 A16 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A17 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A18 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A19 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A20 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A21 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A22 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A23 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A24 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A26 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A27 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A28 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A29 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.92112 0.00000 0.00038 -0.00026 0.00012 1.92123 A32 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A33 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A34 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A35 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A36 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A40 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A41 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A42 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A43 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A44 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A45 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A46 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A47 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A48 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A49 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89817 A50 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89817 D1 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D2 3.12551 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D3 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D4 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D5 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D6 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D7 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D8 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D9 0.99746 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D10 0.95471 0.00001 -0.00005 0.00005 -0.00001 0.95471 D11 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D12 -1.16820 0.00000 -0.00014 0.00005 -0.00008 -1.16828 D13 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D14 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D15 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D16 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D17 1.03100 0.00001 -0.00009 0.00017 0.00008 1.03108 D18 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D19 -0.94597 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D20 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D21 1.09651 0.00000 -0.00026 0.00006 -0.00020 1.09630 D22 1.08341 0.00000 -0.00006 -0.00006 -0.00011 1.08329 D23 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D24 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D25 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D29 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D30 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D31 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D32 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D33 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D34 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D35 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D36 1.16819 0.00000 0.00014 -0.00005 0.00009 1.16828 D37 -3.07830 0.00000 -0.00003 0.00005 0.00003 -3.07828 D38 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D39 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D40 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D41 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D42 -3.07852 -0.00001 0.00004 -0.00011 -0.00007 -3.07860 D43 -1.04184 -0.00001 -0.00013 -0.00001 -0.00013 -1.04197 D44 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D45 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D46 -1.09651 0.00000 0.00026 -0.00005 0.00021 -1.09630 D47 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D48 -1.03101 -0.00001 0.00009 -0.00016 -0.00008 -1.03108 D49 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D50 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D51 1.06469 -0.00001 0.00010 -0.00004 0.00006 1.06475 D52 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D55 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D56 -2.10976 0.00001 0.00000 0.00001 0.00001 -2.10975 D57 2.06914 0.00000 -0.00002 -0.00007 -0.00010 2.06904 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10429 0.00001 0.00001 0.00009 0.00010 2.10440 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 D62 1.73462 0.00003 0.00125 0.00187 0.00312 1.73775 D63 -2.43696 0.00001 0.00159 0.00148 0.00307 -2.43389 D64 -0.37784 0.00001 0.00169 0.00129 0.00297 -0.37487 D65 -1.73462 -0.00003 -0.00126 -0.00187 -0.00313 -1.73774 D66 2.43697 -0.00001 -0.00159 -0.00148 -0.00308 2.43389 D67 0.37785 -0.00001 -0.00169 -0.00129 -0.00298 0.37487 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12043 0.00000 0.00014 -0.00006 0.00007 2.12051 D70 -2.13764 0.00001 0.00036 -0.00003 0.00033 -2.13731 D71 -2.12042 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02512 0.00001 0.00022 0.00003 0.00025 2.02537 D74 2.13765 -0.00001 -0.00036 0.00002 -0.00034 2.13731 D75 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86239 0.00002 0.00084 0.00092 0.00176 1.86415 D78 -0.22631 0.00001 0.00099 0.00081 0.00179 -0.22452 D79 -2.30776 0.00001 0.00091 0.00082 0.00173 -2.30603 D80 -1.86240 -0.00002 -0.00083 -0.00092 -0.00175 -1.86415 D81 0.22630 -0.00001 -0.00098 -0.00080 -0.00179 0.22451 D82 2.30775 -0.00001 -0.00090 -0.00082 -0.00172 2.30602 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005606 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-3.109558D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733120 -1.294555 0.115614 2 1 0 -0.714156 -2.387804 0.149641 3 6 0 -0.627720 -0.669415 1.487210 4 1 0 -0.557952 -1.277832 2.384857 5 6 0 -0.627715 0.669333 1.487250 6 1 0 -0.557942 1.277695 2.384934 7 6 0 -0.733111 1.294556 0.115692 8 1 0 -0.714138 2.387803 0.149784 9 6 0 -2.039188 -0.777964 -0.557000 10 6 0 -2.039182 0.778015 -0.556952 11 1 0 -2.104143 -1.168473 -1.580561 12 1 0 -2.903858 1.169749 -0.012879 13 1 0 -2.104135 1.168587 -1.580490 14 1 0 -2.903867 -1.169725 -0.012951 15 6 0 2.343566 -0.000014 0.276551 16 6 0 0.434698 0.776926 -0.761046 17 6 0 0.434693 -0.776881 -0.761091 18 1 0 2.247179 -0.000045 1.372063 19 1 0 0.338957 1.187859 -1.773716 20 1 0 0.338950 -1.187754 -1.773786 21 1 0 3.402704 -0.000010 -0.008240 22 8 0 1.723194 -1.143821 -0.275646 23 8 0 1.723203 1.143829 -0.275581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093943 0.000000 3 C 1.511021 2.179317 0.000000 4 H 2.276055 2.500526 1.086650 0.000000 5 C 2.397781 3.338078 1.338749 2.145231 0.000000 6 H 3.434672 4.296141 2.145231 2.555527 1.086650 7 C 2.589111 3.682566 2.397781 3.434672 1.511021 8 H 3.682566 4.775608 3.338078 4.296141 2.179317 9 C 1.557269 2.201508 2.486527 3.331433 2.875045 10 C 2.540412 3.503910 2.875045 3.882627 2.486527 11 H 2.184630 2.532278 3.440945 4.257605 3.868958 12 H 3.286550 4.180598 3.288404 4.152477 2.771576 13 H 3.289912 4.192053 3.868958 4.909137 3.440945 14 H 2.178130 2.510974 2.771576 3.356261 3.288405 15 C 3.341816 3.881663 3.277550 3.807437 3.277549 16 C 2.534436 3.487798 2.876681 3.886398 2.489003 17 C 1.549318 2.178155 2.489002 3.336658 2.876680 18 H 3.483763 3.995649 2.954041 3.244572 2.954040 19 H 3.298681 4.194486 3.875251 4.917093 3.440526 20 H 2.174988 2.499745 3.440526 4.255215 3.875251 21 H 4.335462 4.761829 4.350723 4.800680 4.350722 22 O 2.491844 2.769303 2.976494 3.507115 3.452840 23 O 3.483141 4.312071 3.452843 4.259816 2.976497 6 7 8 9 10 6 H 0.000000 7 C 2.276055 0.000000 8 H 2.500526 1.093943 0.000000 9 C 3.882627 2.540412 3.503910 0.000000 10 C 3.331433 1.557269 2.201508 1.555979 0.000000 11 H 4.909137 3.289911 4.192053 1.097449 2.200184 12 H 3.356260 2.178130 2.510974 2.199388 1.094137 13 H 4.257605 2.184630 2.532277 2.200184 1.097449 14 H 4.152478 3.286550 4.180598 1.094137 2.199388 15 C 3.807436 3.341815 3.881662 4.528636 4.528636 16 C 3.336658 1.549318 2.178155 2.929067 2.482285 17 C 3.886397 2.534436 3.487798 2.482286 2.929067 18 H 3.244569 3.483761 3.995646 4.764386 4.764386 19 H 4.255216 2.174988 2.499745 3.316690 2.702597 20 H 4.917093 3.298682 4.194487 2.702598 3.316692 21 H 4.800679 4.335461 4.761828 5.524539 5.524539 22 O 4.259813 3.483140 4.312070 3.790584 4.234154 23 O 3.507118 2.491844 2.769303 4.234155 3.790584 11 12 13 14 15 11 H 0.000000 12 H 2.926509 0.000000 13 H 2.337060 1.759819 0.000000 14 H 1.759819 2.339474 2.926508 0.000000 15 C 4.959463 5.384011 4.959463 5.384012 0.000000 16 C 3.301802 3.443838 2.696398 3.936384 2.307384 17 C 2.696398 3.936384 3.301804 3.443839 2.307384 18 H 5.386763 5.460739 5.386762 5.460740 1.099744 19 H 3.399757 3.690084 2.450797 4.378858 3.103723 20 H 2.450798 4.378860 3.399760 3.690085 3.103722 21 H 5.844900 6.414131 5.844901 6.414132 1.096758 22 O 4.043751 5.179891 4.658143 4.634585 1.413533 23 O 4.658142 4.634585 4.043750 5.179892 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 2.904983 2.904983 0.000000 19 H 1.097056 2.212415 3.866310 0.000000 20 H 2.212415 1.097056 3.866310 2.375613 0.000000 21 H 3.159019 3.159019 1.800132 3.730212 3.730211 22 O 2.363283 1.424969 2.073096 3.097912 2.040217 23 O 1.424969 2.363282 2.073096 2.040217 3.097911 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287649 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 -0.731374 -1.294556 0.107856 2 1 0 -0.712562 -2.387804 0.142000 3 6 0 -0.632222 -0.669377 1.479900 4 1 0 -0.566539 -1.277767 2.377873 5 6 0 -0.632221 0.669372 1.479902 6 1 0 -0.566538 1.277760 2.377876 7 6 0 -0.731373 1.294556 0.107860 8 1 0 -0.712560 2.387804 0.142007 9 6 0 -2.034368 -0.777988 -0.570711 10 6 0 -2.034367 0.777991 -0.570709 11 1 0 -2.094661 -1.168527 -1.594547 12 1 0 -2.901513 1.169738 -0.030589 13 1 0 -2.094661 1.168533 -1.594543 14 1 0 -2.901514 -1.169736 -0.030594 15 6 0 2.344543 0.000000 0.282763 16 6 0 0.440417 0.776904 -0.763537 17 6 0 0.440417 -0.776903 -0.763538 18 1 0 2.243169 0.000000 1.377824 19 1 0 0.349285 1.187808 -1.776644 20 1 0 0.349287 -1.187805 -1.776646 21 1 0 3.404966 -0.000001 0.002797 22 8 0 1.726695 -1.143825 -0.272221 23 8 0 1.726696 1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 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 674.9066114541 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Product\endo_product_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000086 0.000000 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) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002117 -0.000024185 -0.000058753 2 1 0.000002363 0.000015238 0.000005301 3 6 0.000001409 0.000043768 0.000021316 4 1 0.000001154 -0.000010992 0.000005536 5 6 0.000001440 -0.000043770 0.000021322 6 1 0.000001153 0.000010992 0.000005534 7 6 0.000002096 0.000024200 -0.000058771 8 1 0.000002368 -0.000015242 0.000005303 9 6 -0.000011658 -0.000031735 0.000011102 10 6 -0.000011654 0.000031744 0.000011124 11 1 0.000003076 0.000002702 0.000004401 12 1 0.000009775 -0.000003289 -0.000003653 13 1 0.000003076 -0.000002706 0.000004401 14 1 0.000009779 0.000003288 -0.000003649 15 6 -0.000004440 -0.000000006 -0.000061570 16 6 -0.000055721 -0.000082384 -0.000014523 17 6 -0.000055712 0.000082377 -0.000014491 18 1 0.000010300 0.000000006 -0.000002757 19 1 -0.000008484 -0.000007029 0.000005080 20 1 -0.000008487 0.000007016 0.000005087 21 1 0.000015839 -0.000000013 0.000024748 22 8 0.000045119 0.000011831 0.000043929 23 8 0.000045092 -0.000011811 0.000043982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082384 RMS 0.000026922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067060 RMS 0.000011627 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.01D-07 DEPred=-3.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.86D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04595 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06536 0.06883 Eigenvalues --- 0.07567 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09658 0.10147 0.10440 Eigenvalues --- 0.11750 0.12153 0.12471 0.14625 0.16000 Eigenvalues --- 0.16845 0.18528 0.20215 0.24231 0.24794 Eigenvalues --- 0.25538 0.25840 0.27423 0.28070 0.28583 Eigenvalues --- 0.30140 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33894 Eigenvalues --- 0.34491 0.35087 0.35953 0.36215 0.36339 Eigenvalues --- 0.39117 0.39446 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19977599D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13231 -0.03235 -0.19070 0.08483 0.00591 Iteration 1 RMS(Cart)= 0.00014815 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R2 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R3 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R6 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R7 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R8 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R11 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R13 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R14 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R15 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R16 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R17 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 R18 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R22 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R23 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R24 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R25 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 A1 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A2 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A3 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A4 1.88949 0.00000 0.00000 0.00001 0.00000 1.88949 A5 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A6 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A7 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A8 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A9 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A10 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A11 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A12 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A13 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A14 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A15 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A16 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A17 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A18 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A19 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A20 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A21 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A22 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A23 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A24 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A25 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A27 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A28 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A29 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A33 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A34 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A35 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A36 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A44 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A45 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A46 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A47 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A49 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 D1 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D2 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D3 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D4 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D5 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D6 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D7 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D8 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D9 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D10 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D11 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D12 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D13 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D14 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D15 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D16 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D17 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D18 -1.06150 0.00000 0.00009 0.00001 0.00010 -1.06141 D19 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94631 D20 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D21 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D22 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D23 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D24 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D25 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D29 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D30 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D31 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D32 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D33 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D34 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D35 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D36 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D37 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D38 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D39 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D40 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D41 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D42 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D43 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D44 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D45 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D46 -1.09630 0.00000 -0.00003 0.00005 0.00002 -1.09629 D47 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D48 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D49 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D50 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D51 1.06475 0.00000 -0.00004 0.00005 0.00000 1.06475 D52 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D55 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D56 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D57 2.06904 0.00000 -0.00001 0.00003 0.00003 2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D62 1.73775 0.00000 0.00031 0.00028 0.00059 1.73834 D63 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D64 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D65 -1.73774 0.00000 -0.00031 -0.00028 -0.00059 -1.73834 D66 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D67 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D70 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D71 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D74 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D75 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86415 0.00001 0.00031 0.00015 0.00046 1.86460 D78 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D79 -2.30603 0.00001 0.00030 0.00010 0.00040 -2.30562 D80 -1.86415 -0.00001 -0.00031 -0.00014 -0.00046 -1.86461 D81 0.22451 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D82 2.30602 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001224 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.011442D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 -DE/DX = 0.0 ! ! R2 R(1,3) 1.511 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5493 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3387 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0866 -DE/DX = 0.0 ! ! R8 R(5,7) 1.511 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5573 -DE/DX = 0.0 ! ! R11 R(7,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.556 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,14) 1.0941 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0941 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 112.5825 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.069 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.7826 -DE/DX = 0.0 ! ! A4 A(3,1,9) 108.2597 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8346 -DE/DX = 0.0 ! ! A6 A(9,1,17) 106.0767 -DE/DX = 0.0 ! ! A7 A(1,3,4) 121.5123 -DE/DX = 0.0 ! ! A8 A(1,3,5) 114.4405 -DE/DX = 0.0 ! ! A9 A(4,3,5) 124.0472 -DE/DX = 0.0 ! ! A10 A(3,5,6) 124.0472 -DE/DX = 0.0 ! ! A11 A(3,5,7) 114.4405 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.5123 -DE/DX = 0.0 ! ! A13 A(5,7,8) 112.5825 -DE/DX = 0.0 ! ! A14 A(5,7,10) 108.2596 -DE/DX = 0.0 ! ! A15 A(5,7,16) 108.8346 -DE/DX = 0.0 ! ! A16 A(8,7,10) 111.069 -DE/DX = 0.0 ! ! A17 A(8,7,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(10,7,16) 106.0766 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.3728 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.5384 -DE/DX = 0.0 ! ! A21 A(1,9,14) 109.2239 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.8463 -DE/DX = 0.0 ! ! A23 A(10,9,14) 110.98 -DE/DX = 0.0 ! ! A24 A(11,9,14) 106.8328 -DE/DX = 0.0 ! ! A25 A(7,10,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(7,10,12) 109.2239 -DE/DX = 0.0 ! ! A27 A(7,10,13) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,10,12) 110.98 -DE/DX = 0.0 ! ! A29 A(9,10,13) 110.8463 -DE/DX = 0.0 ! ! A30 A(12,10,13) 106.8328 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5276 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5276 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8076 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8075 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(7,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(7,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(7,16,23) 113.7507 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(1,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(1,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(1,17,22) 113.7507 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9214 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2743 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7574 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.8761 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.0752 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 122.2998 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -57.749 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) -122.8248 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) 57.1264 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 178.7878 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -59.5406 -DE/DX = 0.0 ! ! D9 D(2,1,9,14) 57.1495 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 54.7007 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 176.3722 -DE/DX = 0.0 ! ! D12 D(3,1,9,14) -66.9377 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) -61.971 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) 59.7005 -DE/DX = 0.0 ! ! D15 D(17,1,9,14) 176.3907 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) -177.8496 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) 59.0766 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) -60.8196 -DE/DX = 0.0 ! ! D19 D(3,1,17,16) -54.2164 -DE/DX = 0.0 ! ! D20 D(3,1,17,20) -177.2902 -DE/DX = 0.0 ! ! D21 D(3,1,17,22) 62.8135 -DE/DX = 0.0 ! ! D22 D(9,1,17,16) 62.068 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) -61.0058 -DE/DX = 0.0 ! ! D24 D(9,1,17,22) 179.0979 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -179.9498 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 179.9498 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -179.0752 -DE/DX = 0.0 ! ! D30 D(3,5,7,10) 57.749 -DE/DX = 0.0 ! ! D31 D(3,5,7,16) -57.1264 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 0.8761 -DE/DX = 0.0 ! ! D33 D(6,5,7,10) -122.2998 -DE/DX = 0.0 ! ! D34 D(6,5,7,16) 122.8248 -DE/DX = 0.0 ! ! D35 D(5,7,10,9) -54.7007 -DE/DX = 0.0 ! ! D36 D(5,7,10,12) 66.9376 -DE/DX = 0.0 ! ! D37 D(5,7,10,13) -176.3723 -DE/DX = 0.0 ! ! D38 D(8,7,10,9) -178.7878 -DE/DX = 0.0 ! ! D39 D(8,7,10,12) -57.1495 -DE/DX = 0.0 ! ! D40 D(8,7,10,13) 59.5406 -DE/DX = 0.0 ! ! D41 D(16,7,10,9) 61.971 -DE/DX = 0.0 ! ! D42 D(16,7,10,12) -176.3907 -DE/DX = 0.0 ! ! D43 D(16,7,10,13) -59.7006 -DE/DX = 0.0 ! ! D44 D(5,7,16,17) 54.2163 -DE/DX = 0.0 ! ! D45 D(5,7,16,19) 177.2901 -DE/DX = 0.0 ! ! D46 D(5,7,16,23) -62.8136 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) 177.8495 -DE/DX = 0.0 ! ! D48 D(8,7,16,19) -59.0767 -DE/DX = 0.0 ! ! D49 D(8,7,16,23) 60.8195 -DE/DX = 0.0 ! ! D50 D(10,7,16,17) -62.0681 -DE/DX = 0.0 ! ! D51 D(10,7,16,19) 61.0057 -DE/DX = 0.0 ! ! D52 D(10,7,16,23) -179.098 -DE/DX = 0.0 ! ! D53 D(1,9,10,7) 0.0 -DE/DX = 0.0 ! ! D54 D(1,9,10,12) -120.573 -DE/DX = 0.0 ! ! D55 D(1,9,10,13) 120.8797 -DE/DX = 0.0 ! ! D56 D(11,9,10,7) -120.8796 -DE/DX = 0.0 ! ! D57 D(11,9,10,12) 118.5473 -DE/DX = 0.0 ! ! D58 D(11,9,10,13) 0.0 -DE/DX = 0.0 ! ! D59 D(14,9,10,7) 120.5731 -DE/DX = 0.0 ! ! D60 D(14,9,10,12) 0.0 -DE/DX = 0.0 ! ! D61 D(14,9,10,13) -118.5472 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 99.5655 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -139.4516 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -21.4783 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -99.5654 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 139.4517 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 21.4784 -DE/DX = 0.0 ! ! D68 D(7,16,17,1) 0.0001 -DE/DX = 0.0 ! ! D69 D(7,16,17,20) 121.4962 -DE/DX = 0.0 ! ! D70 D(7,16,17,22) -122.4586 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) -121.496 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0001 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 116.0453 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) 122.4587 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -116.0451 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0001 -DE/DX = 0.0 ! ! D77 D(7,16,23,15) 106.8077 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -12.8639 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -132.1256 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) -106.8078 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 12.8637 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 132.1254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733120 -1.294555 0.115614 2 1 0 -0.714156 -2.387804 0.149641 3 6 0 -0.627720 -0.669415 1.487210 4 1 0 -0.557952 -1.277832 2.384857 5 6 0 -0.627715 0.669333 1.487250 6 1 0 -0.557942 1.277695 2.384934 7 6 0 -0.733111 1.294556 0.115692 8 1 0 -0.714138 2.387803 0.149784 9 6 0 -2.039188 -0.777964 -0.557000 10 6 0 -2.039182 0.778015 -0.556952 11 1 0 -2.104143 -1.168473 -1.580561 12 1 0 -2.903858 1.169749 -0.012879 13 1 0 -2.104135 1.168587 -1.580490 14 1 0 -2.903867 -1.169725 -0.012951 15 6 0 2.343566 -0.000014 0.276551 16 6 0 0.434698 0.776926 -0.761046 17 6 0 0.434693 -0.776881 -0.761091 18 1 0 2.247179 -0.000045 1.372063 19 1 0 0.338957 1.187859 -1.773716 20 1 0 0.338950 -1.187754 -1.773786 21 1 0 3.402704 -0.000010 -0.008240 22 8 0 1.723194 -1.143821 -0.275646 23 8 0 1.723203 1.143829 -0.275581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093943 0.000000 3 C 1.511021 2.179317 0.000000 4 H 2.276055 2.500526 1.086650 0.000000 5 C 2.397781 3.338078 1.338749 2.145231 0.000000 6 H 3.434672 4.296141 2.145231 2.555527 1.086650 7 C 2.589111 3.682566 2.397781 3.434672 1.511021 8 H 3.682566 4.775608 3.338078 4.296141 2.179317 9 C 1.557269 2.201508 2.486527 3.331433 2.875045 10 C 2.540412 3.503910 2.875045 3.882627 2.486527 11 H 2.184630 2.532278 3.440945 4.257605 3.868958 12 H 3.286550 4.180598 3.288404 4.152477 2.771576 13 H 3.289912 4.192053 3.868958 4.909137 3.440945 14 H 2.178130 2.510974 2.771576 3.356261 3.288405 15 C 3.341816 3.881663 3.277550 3.807437 3.277549 16 C 2.534436 3.487798 2.876681 3.886398 2.489003 17 C 1.549318 2.178155 2.489002 3.336658 2.876680 18 H 3.483763 3.995649 2.954041 3.244572 2.954040 19 H 3.298681 4.194486 3.875251 4.917093 3.440526 20 H 2.174988 2.499745 3.440526 4.255215 3.875251 21 H 4.335462 4.761829 4.350723 4.800680 4.350722 22 O 2.491844 2.769303 2.976494 3.507115 3.452840 23 O 3.483141 4.312071 3.452843 4.259816 2.976497 6 7 8 9 10 6 H 0.000000 7 C 2.276055 0.000000 8 H 2.500526 1.093943 0.000000 9 C 3.882627 2.540412 3.503910 0.000000 10 C 3.331433 1.557269 2.201508 1.555979 0.000000 11 H 4.909137 3.289911 4.192053 1.097449 2.200184 12 H 3.356260 2.178130 2.510974 2.199388 1.094137 13 H 4.257605 2.184630 2.532277 2.200184 1.097449 14 H 4.152478 3.286550 4.180598 1.094137 2.199388 15 C 3.807436 3.341815 3.881662 4.528636 4.528636 16 C 3.336658 1.549318 2.178155 2.929067 2.482285 17 C 3.886397 2.534436 3.487798 2.482286 2.929067 18 H 3.244569 3.483761 3.995646 4.764386 4.764386 19 H 4.255216 2.174988 2.499745 3.316690 2.702597 20 H 4.917093 3.298682 4.194487 2.702598 3.316692 21 H 4.800679 4.335461 4.761828 5.524539 5.524539 22 O 4.259813 3.483140 4.312070 3.790584 4.234154 23 O 3.507118 2.491844 2.769303 4.234155 3.790584 11 12 13 14 15 11 H 0.000000 12 H 2.926509 0.000000 13 H 2.337060 1.759819 0.000000 14 H 1.759819 2.339474 2.926508 0.000000 15 C 4.959463 5.384011 4.959463 5.384012 0.000000 16 C 3.301802 3.443838 2.696398 3.936384 2.307384 17 C 2.696398 3.936384 3.301804 3.443839 2.307384 18 H 5.386763 5.460739 5.386762 5.460740 1.099744 19 H 3.399757 3.690084 2.450797 4.378858 3.103723 20 H 2.450798 4.378860 3.399760 3.690085 3.103722 21 H 5.844900 6.414131 5.844901 6.414132 1.096758 22 O 4.043751 5.179891 4.658143 4.634585 1.413533 23 O 4.658142 4.634585 4.043750 5.179892 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 2.904983 2.904983 0.000000 19 H 1.097056 2.212415 3.866310 0.000000 20 H 2.212415 1.097056 3.866310 2.375613 0.000000 21 H 3.159019 3.159019 1.800132 3.730212 3.730211 22 O 2.363283 1.424969 2.073096 3.097912 2.040217 23 O 1.424969 2.363282 2.073096 2.040217 3.097911 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287649 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 -0.731374 -1.294556 0.107856 2 1 0 -0.712562 -2.387804 0.142000 3 6 0 -0.632222 -0.669377 1.479900 4 1 0 -0.566539 -1.277767 2.377873 5 6 0 -0.632221 0.669372 1.479902 6 1 0 -0.566538 1.277760 2.377876 7 6 0 -0.731373 1.294556 0.107860 8 1 0 -0.712560 2.387804 0.142007 9 6 0 -2.034368 -0.777988 -0.570711 10 6 0 -2.034367 0.777991 -0.570709 11 1 0 -2.094661 -1.168527 -1.594547 12 1 0 -2.901513 1.169738 -0.030589 13 1 0 -2.094661 1.168533 -1.594543 14 1 0 -2.901514 -1.169736 -0.030594 15 6 0 2.344543 0.000000 0.282763 16 6 0 0.440417 0.776904 -0.763537 17 6 0 0.440417 -0.776903 -0.763538 18 1 0 2.243169 0.000000 1.377824 19 1 0 0.349285 1.187808 -1.776644 20 1 0 0.349287 -1.187805 -1.776646 21 1 0 3.404966 -0.000001 0.002797 22 8 0 1.726695 -1.143825 -0.272221 23 8 0 1.726696 1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 2 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 3 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 4 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 5 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 6 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 7 3PX 0.00017 -0.00030 -0.00020 0.00182 0.00267 8 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 9 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 10 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 11 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 12 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 13 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 14 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 15 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 16 2 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 17 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 18 3 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 19 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 20 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 21 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 22 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 23 3S 0.00009 0.00025 0.00091 0.00003 0.00294 24 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 25 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 26 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 27 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 28 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 29 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 30 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 31 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 32 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 33 4 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 34 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 35 5 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 36 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 37 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 38 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 39 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 40 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 41 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 42 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 43 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 44 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 45 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 46 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 47 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 48 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 49 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 50 6 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 51 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 52 7 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 53 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 54 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 55 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 56 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 57 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 58 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 59 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 60 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 61 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 62 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 63 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 64 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 65 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 66 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 67 8 H 1S 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10 C 1S 1.99223 85 2S 0.68010 86 2PX 0.69711 87 2PY 0.68298 88 2PZ 0.71298 89 3S 0.59657 90 3PX 0.29641 91 3PY 0.27492 92 3PZ 0.31778 93 4XX 0.00155 94 4YY -0.00242 95 4ZZ 0.00533 96 4XY 0.00710 97 4XZ 0.00687 98 4YZ 0.00696 99 11 H 1S 0.53121 100 2S 0.33292 101 12 H 1S 0.53091 102 2S 0.32221 103 13 H 1S 0.53121 104 2S 0.33292 105 14 H 1S 0.53091 106 2S 0.32221 107 15 C 1S 1.99195 108 2S 0.70945 109 2PX 0.71840 110 2PY 0.53872 111 2PZ 0.73217 112 3S 0.44131 113 3PX 0.23053 114 3PY 0.10519 115 3PZ 0.24303 116 4XX 0.01302 117 4YY 0.00460 118 4ZZ 0.01385 119 4XY 0.01904 120 4XZ 0.00722 121 4YZ 0.02011 122 16 C 1S 1.99261 123 2S 0.69756 124 2PX 0.60435 125 2PY 0.70764 126 2PZ 0.71347 127 3S 0.48199 128 3PX 0.13255 129 3PY 0.23491 130 3PZ 0.25930 131 4XX 0.00637 132 4YY -0.00086 133 4ZZ 0.00668 134 4XY 0.01078 135 4XZ 0.01509 136 4YZ 0.00783 137 17 C 1S 1.99261 138 2S 0.69756 139 2PX 0.60435 140 2PY 0.70764 141 2PZ 0.71347 142 3S 0.48199 143 3PX 0.13255 144 3PY 0.23491 145 3PZ 0.25930 146 4XX 0.00637 147 4YY -0.00086 148 4ZZ 0.00668 149 4XY 0.01078 150 4XZ 0.01509 151 4YZ 0.00783 152 18 H 1S 0.54247 153 2S 0.33106 154 19 H 1S 0.53916 155 2S 0.32744 156 20 H 1S 0.53916 157 2S 0.32744 158 21 H 1S 0.54209 159 2S 0.31911 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87749 163 2PY 0.96183 164 2PZ 1.07858 165 3S 1.01987 166 3PX 0.47568 167 3PY 0.56538 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96183 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082384 0.369219 0.360505 -0.042708 -0.045469 0.005446 2 H 0.369219 0.606830 -0.036686 -0.005661 0.006232 -0.000137 3 C 0.360505 -0.036686 4.941697 0.367828 0.664726 -0.047095 4 H -0.042708 -0.005661 0.367828 0.592201 -0.047095 -0.006758 5 C -0.045469 0.006232 0.664726 -0.047095 4.941697 0.367828 6 H 0.005446 -0.000137 -0.047095 -0.006758 0.367828 0.592201 7 C 0.008008 0.000148 -0.045469 0.005446 0.360505 -0.042708 8 H 0.000148 0.000001 0.006232 -0.000137 -0.036686 -0.005661 9 C 0.327552 -0.036562 -0.029883 0.003026 -0.030771 -0.000116 10 C -0.043913 0.005288 -0.030771 -0.000116 -0.029883 0.003026 11 H -0.036319 -0.001858 0.005205 -0.000170 0.000968 0.000018 12 H 0.001518 -0.000133 0.002201 -0.000009 -0.004543 0.000506 13 H 0.001133 -0.000157 0.000968 0.000018 0.005205 -0.000170 14 H -0.025572 -0.002562 -0.004543 0.000506 0.002201 -0.000009 15 C 0.000408 -0.000365 0.001171 -0.000082 0.001171 -0.000082 16 C -0.048107 0.005480 -0.028431 0.000063 -0.026687 0.002309 17 C 0.343218 -0.037270 -0.026687 0.002309 -0.028431 0.000063 18 H 0.002649 0.000090 0.001422 0.000313 0.001422 0.000313 19 H 0.002838 -0.000193 0.000872 0.000019 0.005960 -0.000173 20 H -0.064674 -0.003932 0.005960 -0.000173 0.000872 0.000019 21 H -0.000444 -0.000004 0.000368 -0.000003 0.000368 -0.000003 22 O -0.049861 0.000432 0.005344 0.000132 -0.000935 -0.000027 23 O 0.000024 -0.000065 -0.000935 -0.000027 0.005344 0.000132 7 8 9 10 11 12 1 C 0.008008 0.000148 0.327552 -0.043913 -0.036319 0.001518 2 H 0.000148 0.000001 -0.036562 0.005288 -0.001858 -0.000133 3 C -0.045469 0.006232 -0.029883 -0.030771 0.005205 0.002201 4 H 0.005446 -0.000137 0.003026 -0.000116 -0.000170 -0.000009 5 C 0.360505 -0.036686 -0.030771 -0.029883 0.000968 -0.004543 6 H -0.042708 -0.005661 -0.000116 0.003026 0.000018 0.000506 7 C 5.082385 0.369219 -0.043913 0.327552 0.001133 -0.025572 8 H 0.369219 0.606830 0.005288 -0.036562 -0.000157 -0.002562 9 C -0.043913 0.005288 5.111681 0.351543 0.360620 -0.030269 10 C 0.327552 -0.036562 0.351543 5.111681 -0.032473 0.367222 11 H 0.001133 -0.000157 0.360620 -0.032473 0.605967 0.004279 12 H -0.025572 -0.002562 -0.030269 0.367222 0.004279 0.583397 13 H -0.036319 -0.001858 -0.032473 0.360620 -0.008683 -0.036783 14 H 0.001518 -0.000133 0.367222 -0.030269 -0.036783 -0.009863 15 C 0.000408 -0.000365 -0.000047 -0.000047 -0.000008 0.000002 16 C 0.343218 -0.037270 -0.016249 -0.033795 0.001435 0.003783 17 C -0.048107 0.005480 -0.033795 -0.016249 -0.005205 0.000220 18 H 0.002649 0.000090 -0.000086 -0.000086 -0.000003 0.000001 19 H -0.064674 -0.003932 0.000491 0.000160 -0.000441 -0.000230 20 H 0.002838 -0.000193 0.000160 0.000491 0.006535 0.000020 21 H -0.000444 -0.000004 0.000014 0.000014 0.000000 0.000000 22 O 0.000024 -0.000065 0.002811 0.000215 0.000069 0.000001 23 O -0.049861 0.000432 0.000215 0.002811 0.000001 -0.000061 13 14 15 16 17 18 1 C 0.001133 -0.025572 0.000408 -0.048107 0.343218 0.002649 2 H -0.000157 -0.002562 -0.000365 0.005480 -0.037270 0.000090 3 C 0.000968 -0.004543 0.001171 -0.028431 -0.026687 0.001422 4 H 0.000018 0.000506 -0.000082 0.000063 0.002309 0.000313 5 C 0.005205 0.002201 0.001171 -0.026687 -0.028431 0.001422 6 H -0.000170 -0.000009 -0.000082 0.002309 0.000063 0.000313 7 C -0.036319 0.001518 0.000408 0.343218 -0.048107 0.002649 8 H -0.001858 -0.000133 -0.000365 -0.037270 0.005480 0.000090 9 C -0.032473 0.367222 -0.000047 -0.016249 -0.033795 -0.000086 10 C 0.360620 -0.030269 -0.000047 -0.033795 -0.016249 -0.000086 11 H -0.008683 -0.036783 -0.000008 0.001435 -0.005205 -0.000003 12 H -0.036783 -0.009863 0.000002 0.003783 0.000220 0.000001 13 H 0.605967 0.004279 -0.000008 -0.005205 0.001435 -0.000003 14 H 0.004279 0.583397 0.000002 0.000220 0.003783 0.000001 15 C -0.000008 0.000002 4.639607 -0.059602 -0.059602 0.358832 16 C -0.005205 0.000220 -0.059602 4.892630 0.331143 0.001235 17 C 0.001435 0.003783 -0.059602 0.331143 4.892630 0.001235 18 H -0.000003 0.000001 0.358832 0.001235 0.001235 0.673620 19 H 0.006535 0.000020 0.006309 0.365726 -0.034798 -0.000527 20 H -0.000441 -0.000230 0.006309 -0.034798 0.365726 -0.000527 21 H 0.000000 0.000000 0.364983 0.003252 0.003252 -0.069857 22 O 0.000001 -0.000061 0.264797 -0.036361 0.246287 -0.049626 23 O 0.000069 0.000001 0.264797 0.246287 -0.036361 -0.049626 19 20 21 22 23 1 C 0.002838 -0.064674 -0.000444 -0.049861 0.000024 2 H -0.000193 -0.003932 -0.000004 0.000432 -0.000065 3 C 0.000872 0.005960 0.000368 0.005344 -0.000935 4 H 0.000019 -0.000173 -0.000003 0.000132 -0.000027 5 C 0.005960 0.000872 0.000368 -0.000935 0.005344 6 H -0.000173 0.000019 -0.000003 -0.000027 0.000132 7 C -0.064674 0.002838 -0.000444 0.000024 -0.049861 8 H -0.003932 -0.000193 -0.000004 -0.000065 0.000432 9 C 0.000491 0.000160 0.000014 0.002811 0.000215 10 C 0.000160 0.000491 0.000014 0.000215 0.002811 11 H -0.000441 0.006535 0.000000 0.000069 0.000001 12 H -0.000230 0.000020 0.000000 0.000001 -0.000061 13 H 0.006535 -0.000441 0.000000 0.000001 0.000069 14 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 15 C 0.006309 0.006309 0.364983 0.264797 0.264797 16 C 0.365726 -0.034798 0.003252 -0.036361 0.246287 17 C -0.034798 0.365726 0.003252 0.246287 -0.036361 18 H -0.000527 -0.000527 -0.069857 -0.049626 -0.049626 19 H 0.627299 -0.005568 0.000260 0.002296 -0.041649 20 H -0.005568 0.627299 0.000260 -0.041649 0.002296 21 H 0.000260 0.000260 0.627349 -0.034084 -0.034084 22 O 0.002296 -0.041649 -0.034084 8.247638 -0.048662 23 O -0.041649 0.002296 -0.034084 -0.048662 8.247638 Mulliken charges: 1 1 C -0.147984 2 H 0.131865 3 C -0.113998 4 H 0.131078 5 C -0.113998 6 H 0.131078 7 C -0.147984 8 H 0.131865 9 C -0.276459 10 C -0.276459 11 H 0.135870 12 H 0.146875 13 H 0.135870 14 H 0.146875 15 C 0.211411 16 C 0.129724 17 C 0.129724 18 H 0.126467 19 H 0.133402 20 H 0.133402 21 H 0.138806 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 3 C 0.017080 5 C 0.017080 7 C -0.016119 9 C 0.006286 10 C 0.006286 15 C 0.476684 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7019 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= 5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066114541D+02 E-N=-2.515053752042D+03 KE= 4.960199763160D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149503 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410118 1.247952 30 O -0.400081 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418582 34 O -0.348714 1.567187 35 O -0.344940 1.574101 36 O -0.325571 2.237077 37 O -0.309059 1.459703 38 O -0.302317 1.580024 39 O -0.261942 1.612209 40 O -0.257652 2.138171 41 O -0.232180 1.732964 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647516 47 V 0.139419 1.036994 48 V 0.145294 1.227537 49 V 0.145501 1.326064 50 V 0.161939 1.279273 51 V 0.163583 1.437119 52 V 0.165199 1.462186 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720956 57 V 0.211609 1.642390 58 V 0.224739 1.678882 59 V 0.228396 1.345012 60 V 0.238406 2.262717 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908822 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084211 67 V 0.414580 2.306764 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527165 1.955131 71 V 0.535601 1.884555 72 V 0.540798 2.627000 73 V 0.559943 2.117024 74 V 0.564685 2.336914 75 V 0.581442 1.864690 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488713 79 V 0.637085 2.072867 80 V 0.639006 2.727388 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258092 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815878 91 V 0.838850 2.570431 92 V 0.841881 2.706107 93 V 0.854250 2.520541 94 V 0.856024 2.398335 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818867 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697230 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964051 2.503738 105 V 0.977223 2.597612 106 V 1.008642 2.595914 107 V 1.070070 2.655764 108 V 1.107316 2.604108 109 V 1.108403 2.749575 110 V 1.147202 2.600385 111 V 1.178598 2.470608 112 V 1.195584 2.769828 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421370 116 V 1.300878 2.671131 117 V 1.385275 2.960363 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075334 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421985 140 V 1.999321 3.447028 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043210 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817098 150 V 2.222344 3.630895 151 V 2.245368 3.718288 152 V 2.250939 3.954374 153 V 2.282066 3.635575 154 V 2.285167 3.656076 155 V 2.310645 3.676163 156 V 2.364173 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107260 165 V 2.630359 4.334964 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380072 172 V 2.819703 4.336328 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691727 185 V 4.422059 10.511251 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199763160D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d)|C9H12O2|JJB215|28- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.7331202549,- 1.2945551467,0.1156137908|H,-0.714155742,-2.38780435,0.1496406052|C,-0 .6277201902,-0.6694154657,1.4872101744|H,-0.5579516047,-1.2778317627,2 .3848568336|C,-0.6277151719,0.6693333398,1.4872503901|H,-0.5579420422, 1.2776951512,2.3849336257|C,-0.7331106586,1.2945562287,0.1156916131|H, -0.7141381311,2.3878032517,0.1497840426|C,-2.039187701,-0.777964174,-0 .5569995076|C,-2.0391821515,0.7780153039,-0.5569523903|H,-2.1041429045 ,-1.1684730887,-1.5805608694|H,-2.9038582061,1.1697491265,-0.012879199 6|H,-2.1041351498,1.1685867307,-1.5804900387|H,-2.9038668965,-1.169724 7957,-0.0129506003|C,2.3435660883,-0.0000141287,0.2765513943|C,0.43469 84067,0.7769263768,-0.7610455862|C,0.4346931919,-0.776881209,-0.761091 4978|H,2.2471786607,-0.0000451083,1.3720634688|H,0.3389566676,1.187859 4705,-1.7737155095|H,0.3389502602,-1.1877537043,-1.773785918|H,3.40270 3614,-0.0000097672,-0.0082395795|O,1.7231941692,-1.1438208346,-0.27564 56593|O,1.7232027463,1.1438285559,-0.2755805822||Version=EM64W-G09RevD .01|State=1-A|HF=-500.5857096|RMSD=4.121e-009|RMSF=2.692e-005|Dipole=- 0.659006,0.0000016,0.0376826|Quadrupole=-0.6949563,-1.3340655,2.029021 8,-0.0000446,1.4613101,-0.0001001|PG=C01 [X(C9H12O2)]||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 6 minutes 28.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 13:44:27 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Product\endo_product_min_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7331202549,-1.2945551467,0.1156137908 H,0,-0.714155742,-2.38780435,0.1496406052 C,0,-0.6277201902,-0.6694154657,1.4872101744 H,0,-0.5579516047,-1.2778317627,2.3848568336 C,0,-0.6277151719,0.6693333398,1.4872503901 H,0,-0.5579420422,1.2776951512,2.3849336257 C,0,-0.7331106586,1.2945562287,0.1156916131 H,0,-0.7141381311,2.3878032517,0.1497840426 C,0,-2.039187701,-0.777964174,-0.5569995076 C,0,-2.0391821515,0.7780153039,-0.5569523903 H,0,-2.1041429045,-1.1684730887,-1.5805608694 H,0,-2.9038582061,1.1697491265,-0.0128791996 H,0,-2.1041351498,1.1685867307,-1.5804900387 H,0,-2.9038668965,-1.1697247957,-0.0129506003 C,0,2.3435660883,-0.0000141287,0.2765513943 C,0,0.4346984067,0.7769263768,-0.7610455862 C,0,0.4346931919,-0.776881209,-0.7610914978 H,0,2.2471786607,-0.0000451083,1.3720634688 H,0,0.3389566676,1.1878594705,-1.7737155095 H,0,0.3389502602,-1.1877537043,-1.773785918 H,0,3.402703614,-0.0000097672,-0.0082395795 O,0,1.7231941692,-1.1438208346,-0.2756456593 O,0,1.7232027463,1.1438285559,-0.2755805822 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5573 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3387 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0866 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.511 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.556 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0974 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0997 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5538 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.425 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.5825 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 111.069 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.7826 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 108.2597 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.8346 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 106.0767 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.5123 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 114.4405 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 124.0472 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 124.0472 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 114.4405 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.5123 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 112.5825 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 108.2596 calculate D2E/DX2 analytically ! ! A15 A(5,7,16) 108.8346 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 111.069 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 109.7826 calculate D2E/DX2 analytically ! ! A18 A(10,7,16) 106.0766 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.3728 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 109.5384 calculate D2E/DX2 analytically ! ! A21 A(1,9,14) 109.2239 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.8463 calculate D2E/DX2 analytically ! ! A23 A(10,9,14) 110.98 calculate D2E/DX2 analytically ! ! A24 A(11,9,14) 106.8328 calculate D2E/DX2 analytically ! ! A25 A(7,10,9) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(7,10,12) 109.2239 calculate D2E/DX2 analytically ! ! A27 A(7,10,13) 109.5384 calculate D2E/DX2 analytically ! ! A28 A(9,10,12) 110.98 calculate D2E/DX2 analytically ! ! A29 A(9,10,13) 110.8463 calculate D2E/DX2 analytically ! ! A30 A(12,10,13) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0784 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.5276 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.5276 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.8076 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.8075 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0348 calculate D2E/DX2 analytically ! ! A37 A(7,16,17) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(7,16,19) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(7,16,23) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9214 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(1,17,16) 109.5188 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 109.3555 calculate D2E/DX2 analytically ! ! A45 A(1,17,22) 113.7507 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9965 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9214 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.2743 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.7574 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.7574 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.8761 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.0752 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 122.2998 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -57.749 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) -122.8248 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) 57.1264 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 178.7878 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -59.5406 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,14) 57.1495 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 54.7007 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 176.3722 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,14) -66.9377 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) -61.971 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) 59.7005 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,14) 176.3907 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) -177.8496 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) 59.0766 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) -60.8196 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,16) -54.2164 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,20) -177.2902 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,22) 62.8135 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,16) 62.068 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,20) -61.0058 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,22) 179.0979 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -179.9498 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 179.9498 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -179.0752 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,10) 57.749 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,16) -57.1264 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 0.8761 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,10) -122.2998 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,16) 122.8248 calculate D2E/DX2 analytically ! ! D35 D(5,7,10,9) -54.7007 calculate D2E/DX2 analytically ! ! D36 D(5,7,10,12) 66.9376 calculate D2E/DX2 analytically ! ! D37 D(5,7,10,13) -176.3723 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,9) -178.7878 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,12) -57.1495 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,13) 59.5406 calculate D2E/DX2 analytically ! ! D41 D(16,7,10,9) 61.971 calculate D2E/DX2 analytically ! ! D42 D(16,7,10,12) -176.3907 calculate D2E/DX2 analytically ! ! D43 D(16,7,10,13) -59.7006 calculate D2E/DX2 analytically ! ! D44 D(5,7,16,17) 54.2163 calculate D2E/DX2 analytically ! ! D45 D(5,7,16,19) 177.2901 calculate D2E/DX2 analytically ! ! D46 D(5,7,16,23) -62.8136 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,17) 177.8495 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,19) -59.0767 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,23) 60.8195 calculate D2E/DX2 analytically ! ! D50 D(10,7,16,17) -62.0681 calculate D2E/DX2 analytically ! ! D51 D(10,7,16,19) 61.0057 calculate D2E/DX2 analytically ! ! D52 D(10,7,16,23) -179.098 calculate D2E/DX2 analytically ! ! D53 D(1,9,10,7) 0.0 calculate D2E/DX2 analytically ! ! D54 D(1,9,10,12) -120.573 calculate D2E/DX2 analytically ! ! D55 D(1,9,10,13) 120.8797 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,7) -120.8796 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,12) 118.5473 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D59 D(14,9,10,7) 120.5731 calculate D2E/DX2 analytically ! ! D60 D(14,9,10,12) 0.0 calculate D2E/DX2 analytically ! ! D61 D(14,9,10,13) -118.5472 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 99.5655 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -139.4516 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -21.4783 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -99.5654 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 139.4517 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 21.4784 calculate D2E/DX2 analytically ! ! D68 D(7,16,17,1) 0.0001 calculate D2E/DX2 analytically ! ! D69 D(7,16,17,20) 121.4962 calculate D2E/DX2 analytically ! ! D70 D(7,16,17,22) -122.4586 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,1) -121.496 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0001 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 116.0453 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,1) 122.4587 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -116.0451 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0001 calculate D2E/DX2 analytically ! ! D77 D(7,16,23,15) 106.8077 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -12.8639 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -132.1256 calculate D2E/DX2 analytically ! ! D80 D(1,17,22,15) -106.8078 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 12.8637 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 132.1254 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 -0.733120 -1.294555 0.115614 2 1 0 -0.714156 -2.387804 0.149641 3 6 0 -0.627720 -0.669415 1.487210 4 1 0 -0.557952 -1.277832 2.384857 5 6 0 -0.627715 0.669333 1.487250 6 1 0 -0.557942 1.277695 2.384934 7 6 0 -0.733111 1.294556 0.115692 8 1 0 -0.714138 2.387803 0.149784 9 6 0 -2.039188 -0.777964 -0.557000 10 6 0 -2.039182 0.778015 -0.556952 11 1 0 -2.104143 -1.168473 -1.580561 12 1 0 -2.903858 1.169749 -0.012879 13 1 0 -2.104135 1.168587 -1.580490 14 1 0 -2.903867 -1.169725 -0.012951 15 6 0 2.343566 -0.000014 0.276551 16 6 0 0.434698 0.776926 -0.761046 17 6 0 0.434693 -0.776881 -0.761091 18 1 0 2.247179 -0.000045 1.372063 19 1 0 0.338957 1.187859 -1.773716 20 1 0 0.338950 -1.187754 -1.773786 21 1 0 3.402704 -0.000010 -0.008240 22 8 0 1.723194 -1.143821 -0.275646 23 8 0 1.723203 1.143829 -0.275581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093943 0.000000 3 C 1.511021 2.179317 0.000000 4 H 2.276055 2.500526 1.086650 0.000000 5 C 2.397781 3.338078 1.338749 2.145231 0.000000 6 H 3.434672 4.296141 2.145231 2.555527 1.086650 7 C 2.589111 3.682566 2.397781 3.434672 1.511021 8 H 3.682566 4.775608 3.338078 4.296141 2.179317 9 C 1.557269 2.201508 2.486527 3.331433 2.875045 10 C 2.540412 3.503910 2.875045 3.882627 2.486527 11 H 2.184630 2.532278 3.440945 4.257605 3.868958 12 H 3.286550 4.180598 3.288404 4.152477 2.771576 13 H 3.289912 4.192053 3.868958 4.909137 3.440945 14 H 2.178130 2.510974 2.771576 3.356261 3.288405 15 C 3.341816 3.881663 3.277550 3.807437 3.277549 16 C 2.534436 3.487798 2.876681 3.886398 2.489003 17 C 1.549318 2.178155 2.489002 3.336658 2.876680 18 H 3.483763 3.995649 2.954041 3.244572 2.954040 19 H 3.298681 4.194486 3.875251 4.917093 3.440526 20 H 2.174988 2.499745 3.440526 4.255215 3.875251 21 H 4.335462 4.761829 4.350723 4.800680 4.350722 22 O 2.491844 2.769303 2.976494 3.507115 3.452840 23 O 3.483141 4.312071 3.452843 4.259816 2.976497 6 7 8 9 10 6 H 0.000000 7 C 2.276055 0.000000 8 H 2.500526 1.093943 0.000000 9 C 3.882627 2.540412 3.503910 0.000000 10 C 3.331433 1.557269 2.201508 1.555979 0.000000 11 H 4.909137 3.289911 4.192053 1.097449 2.200184 12 H 3.356260 2.178130 2.510974 2.199388 1.094137 13 H 4.257605 2.184630 2.532277 2.200184 1.097449 14 H 4.152478 3.286550 4.180598 1.094137 2.199388 15 C 3.807436 3.341815 3.881662 4.528636 4.528636 16 C 3.336658 1.549318 2.178155 2.929067 2.482285 17 C 3.886397 2.534436 3.487798 2.482286 2.929067 18 H 3.244569 3.483761 3.995646 4.764386 4.764386 19 H 4.255216 2.174988 2.499745 3.316690 2.702597 20 H 4.917093 3.298682 4.194487 2.702598 3.316692 21 H 4.800679 4.335461 4.761828 5.524539 5.524539 22 O 4.259813 3.483140 4.312070 3.790584 4.234154 23 O 3.507118 2.491844 2.769303 4.234155 3.790584 11 12 13 14 15 11 H 0.000000 12 H 2.926509 0.000000 13 H 2.337060 1.759819 0.000000 14 H 1.759819 2.339474 2.926508 0.000000 15 C 4.959463 5.384011 4.959463 5.384012 0.000000 16 C 3.301802 3.443838 2.696398 3.936384 2.307384 17 C 2.696398 3.936384 3.301804 3.443839 2.307384 18 H 5.386763 5.460739 5.386762 5.460740 1.099744 19 H 3.399757 3.690084 2.450797 4.378858 3.103723 20 H 2.450798 4.378860 3.399760 3.690085 3.103722 21 H 5.844900 6.414131 5.844901 6.414132 1.096758 22 O 4.043751 5.179891 4.658143 4.634585 1.413533 23 O 4.658142 4.634585 4.043750 5.179892 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 2.904983 2.904983 0.000000 19 H 1.097056 2.212415 3.866310 0.000000 20 H 2.212415 1.097056 3.866310 2.375613 0.000000 21 H 3.159019 3.159019 1.800132 3.730212 3.730211 22 O 2.363283 1.424969 2.073096 3.097912 2.040217 23 O 1.424969 2.363282 2.073096 2.040217 3.097911 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287649 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 -0.731374 -1.294556 0.107856 2 1 0 -0.712562 -2.387804 0.142000 3 6 0 -0.632222 -0.669377 1.479900 4 1 0 -0.566539 -1.277767 2.377873 5 6 0 -0.632221 0.669372 1.479902 6 1 0 -0.566538 1.277760 2.377876 7 6 0 -0.731373 1.294556 0.107860 8 1 0 -0.712560 2.387804 0.142007 9 6 0 -2.034368 -0.777988 -0.570711 10 6 0 -2.034367 0.777991 -0.570709 11 1 0 -2.094661 -1.168527 -1.594547 12 1 0 -2.901513 1.169738 -0.030589 13 1 0 -2.094661 1.168533 -1.594543 14 1 0 -2.901514 -1.169736 -0.030594 15 6 0 2.344543 0.000000 0.282763 16 6 0 0.440417 0.776904 -0.763537 17 6 0 0.440417 -0.776903 -0.763538 18 1 0 2.243169 0.000000 1.377824 19 1 0 0.349285 1.187808 -1.776644 20 1 0 0.349287 -1.187805 -1.776646 21 1 0 3.404966 -0.000001 0.002797 22 8 0 1.726695 -1.143825 -0.272221 23 8 0 1.726696 1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.382097451316 -2.446355932499 0.203818379216 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.382097451316 -2.446355932499 0.203818379216 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.382097451316 -2.446355932499 0.203818379216 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.382097451316 -2.446355932499 0.203818379216 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -1.346546394773 -4.512295566561 0.268341313429 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -1.346546394773 -4.512295566561 0.268341313429 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -1.194726545905 -1.264938411673 2.796606078045 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -1.194726545905 -1.264938411673 2.796606078045 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -1.194726545905 -1.264938411673 2.796606078045 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -1.194726545905 -1.264938411673 2.796606078045 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -1.070603757762 -2.414629675712 4.493527982608 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -1.070603757762 -2.414629675712 4.493527982608 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.194725299391 1.264930192515 2.796609772288 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -1.194725299391 1.264930192515 2.796609772288 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -1.194725299391 1.264930192515 2.796609772288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.194725299391 1.264930192515 2.796609772288 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -1.070601410592 2.414616319057 4.493535081240 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -1.070601410592 2.414616319057 4.493535081240 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -1.382095247178 2.446355496818 0.203825609927 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 -1.382095247178 2.446355496818 0.203825609927 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 -1.382095247178 2.446355496818 0.203825609927 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -1.382095247178 2.446355496818 0.203825609927 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.346542497449 4.512294922767 0.268354450273 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.346542497449 4.512294922767 0.268354450273 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.844397836345 -1.470184820105 -1.078488110748 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.844397836345 -1.470184820105 -1.078488110748 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.844397836345 -1.470184820105 -1.078488110748 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.844397836345 -1.470184820105 -1.078488110748 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.844396925918 1.470190262784 -1.078483108837 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.844396925918 1.470190262784 -1.078483108837 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.844396925918 1.470190262784 -1.078483108837 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.844396925918 1.470190262784 -1.078483108837 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.958335543411 -2.208195404208 -3.013256460162 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.958335543411 -2.208195404208 -3.013256460162 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -5.483064199344 2.210483981400 -0.057804893534 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -5.483064199344 2.210483981400 -0.057804893534 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.958335273586 2.208207612718 -3.013248836673 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.958335273586 2.208207612718 -3.013248836673 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.483066218232 -2.210481028781 -0.057813471675 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.483066218232 -2.210481028781 -0.057813471675 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.430544611163 -0.000000358103 0.534343700251 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.430544611163 -0.000000358103 0.534343700251 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.430544611163 -0.000000358103 0.534343700251 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.430544611163 -0.000000358103 0.534343700251 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.832267296033 1.468136655326 -1.442875136116 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 0.832267296033 1.468136655326 -1.442875136116 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 0.832267296033 1.468136655326 -1.442875136116 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.832267296033 1.468136655326 -1.442875136116 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 0.832266994899 -1.468134146370 -1.442877974109 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 0.832266994899 -1.468134146370 -1.442877974109 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 0.832266994899 -1.468134146370 -1.442877974109 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 0.832266994899 -1.468134146370 -1.442877974109 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 4.238975361904 -0.000000322567 2.603710767023 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 4.238975361904 -0.000000322567 2.603710767023 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.660053642077 2.244632377067 -3.357370045475 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.660053642077 2.244632377067 -3.357370045475 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.660056141925 -2.244625922840 -3.357374776223 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.660056141925 -2.244625922840 -3.357374776223 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.434453942501 -0.000000994941 0.005284678143 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.434453942501 -0.000000994941 0.005284678143 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.262981332034 -2.161515414587 -0.514422279548 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.262981332034 -2.161515414587 -0.514422279548 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.262981332034 -2.161515414587 -0.514422279548 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.262981332034 -2.161515414587 -0.514422279548 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.262983496776 2.161515423391 -0.514422851512 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.262983496776 2.161515423391 -0.514422851512 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.262983496776 2.161515423391 -0.514422851512 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.262983496776 2.161515423391 -0.514422851512 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066114541 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Endo\Product\endo_product_min_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=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) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 54 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= 3.42D-13 8.42D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.76D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 2 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 3 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 4 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 5 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 6 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 7 3PX 0.00017 -0.00030 -0.00020 0.00182 0.00267 8 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 9 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 10 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 11 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 12 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 13 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 14 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 15 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 16 2 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 17 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 18 3 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 19 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 20 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 21 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 22 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 23 3S 0.00009 0.00025 0.00091 0.00003 0.00294 24 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 25 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 26 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 27 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 28 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 29 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 30 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 31 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 32 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 33 4 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 34 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 35 5 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 36 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 37 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 38 2PY 0.00001 0.00004 0.00003 0.00007 0.00006 39 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 40 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 41 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 42 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 43 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 44 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 45 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 46 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 47 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 48 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 49 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 50 6 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 51 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 52 7 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 53 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 54 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 55 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 56 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 57 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 58 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 59 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 60 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 61 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 62 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 63 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 64 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 65 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 66 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 67 8 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 68 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 69 9 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 70 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 71 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 72 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 73 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 74 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 75 3PX 0.00045 -0.00027 0.00025 0.00044 0.00097 76 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 77 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 78 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 79 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 80 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 81 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 82 4XZ 0.00001 0.00000 0.00002 -0.00003 -0.00005 83 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 84 10 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 85 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 86 2PX 0.00003 0.00003 -0.00001 -0.00010 0.00014 87 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 88 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 89 3S -0.00067 -0.00047 0.00016 0.00054 -0.00079 90 3PX -0.00045 -0.00026 0.00025 0.00044 -0.00097 91 3PY 0.00011 -0.00007 -0.00014 0.00009 -0.00025 92 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 93 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 94 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 95 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 96 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 97 4XZ -0.00001 0.00000 0.00002 -0.00003 0.00005 98 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 99 11 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 100 2S -0.00004 0.00004 0.00001 -0.00041 -0.00053 101 12 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 102 2S -0.00015 -0.00006 0.00011 0.00041 -0.00062 103 13 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 104 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 105 14 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 106 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 107 15 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 108 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 109 2PX 0.00000 -0.00019 -0.00080 0.00002 0.00000 110 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 111 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 112 3S -0.00002 -0.00295 -0.01382 0.00293 0.00000 113 3PX 0.00000 0.00061 0.00078 -0.00182 0.00000 114 3PY -0.00122 0.00001 0.00000 0.00000 0.00006 115 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 116 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 117 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 118 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 119 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00007 0.00005 0.00020 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 122 16 C 1S 0.00001 -0.00001 -0.00018 0.70224 -0.70253 123 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 124 2PX 0.00026 0.00020 0.00002 0.00041 -0.00029 125 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 126 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 127 3S -0.00158 -0.00119 0.00121 -0.01053 0.02515 128 3PX -0.00142 -0.00073 0.00080 0.00035 -0.00035 129 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 130 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 131 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 132 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 133 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 134 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 135 4XZ 0.00005 0.00004 0.00014 0.00009 -0.00008 136 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 137 17 C 1S -0.00001 -0.00001 -0.00018 0.70219 0.70259 138 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 139 2PX -0.00026 0.00021 0.00002 0.00041 0.00029 140 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 141 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 142 3S 0.00156 -0.00121 0.00121 -0.01053 -0.02515 143 3PX 0.00141 -0.00075 0.00080 0.00035 0.00035 144 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 145 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 146 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 147 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 148 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 149 4XY 0.00006 -0.00007 0.00004 -0.00006 0.00001 150 4XZ -0.00005 0.00004 0.00014 0.00009 0.00008 151 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 152 18 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 153 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 154 19 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 155 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 156 20 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 157 2S 0.00002 0.00010 0.00025 0.00155 0.00120 158 21 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 159 2S 0.00000 0.00010 0.00232 0.00039 0.00000 160 22 O 1S -0.69783 0.70602 -0.00008 -0.00006 -0.00017 161 2S -0.01803 0.01831 -0.00003 -0.00006 -0.00059 162 2PX 0.00024 -0.00024 -0.00010 0.00009 0.00006 163 2PY -0.00059 0.00056 -0.00002 0.00001 -0.00003 164 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 165 3S -0.00949 0.00947 0.00131 0.00086 0.00504 166 3PX 0.00035 -0.00022 0.00064 -0.00051 -0.00128 167 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 168 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 169 4XX 0.00582 -0.00587 -0.00019 -0.00036 -0.00057 170 4YY 0.00581 -0.00595 -0.00050 -0.00002 -0.00045 171 4ZZ 0.00580 -0.00585 0.00001 -0.00012 -0.00035 172 4XY 0.00001 0.00000 -0.00017 0.00009 0.00012 173 4XZ 0.00000 -0.00004 -0.00016 -0.00021 -0.00028 174 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 175 23 O 1S 0.70602 0.69784 -0.00008 -0.00006 0.00017 176 2S 0.01824 0.01810 -0.00003 -0.00006 0.00059 177 2PX -0.00024 -0.00023 -0.00010 0.00009 -0.00006 178 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 179 2PZ 0.00006 0.00008 -0.00005 0.00006 0.00001 180 3S 0.00960 0.00936 0.00131 0.00086 -0.00504 181 3PX -0.00036 -0.00022 0.00064 -0.00051 0.00128 182 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 183 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 184 4XX -0.00589 -0.00580 -0.00019 -0.00036 0.00057 185 4YY -0.00587 -0.00588 -0.00050 -0.00002 0.00045 186 4ZZ -0.00587 -0.00578 0.00001 -0.00012 0.00035 187 4XY 0.00001 0.00000 0.00017 -0.00009 0.00012 188 4XZ 0.00000 -0.00004 -0.00016 -0.00021 0.00028 189 4YZ 0.00002 0.00002 0.00022 0.00000 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 1 1 C 1S -0.70218 0.70218 -0.01908 -0.01842 -0.00880 2 2S -0.03803 0.03555 -0.00108 -0.00107 -0.00038 3 2PX 0.00010 -0.00001 0.00007 -0.00012 -0.00002 4 2PY -0.00083 0.00022 -0.00002 0.00001 0.00002 5 2PZ 0.00007 0.00001 0.00001 -0.00014 -0.00007 6 3S 0.03051 -0.01482 0.00272 0.00370 0.00107 7 3PX 0.00069 -0.00032 -0.00118 -0.00114 0.00020 8 3PY 0.00993 -0.00124 0.00000 0.00030 -0.00001 9 3PZ -0.00008 0.00007 -0.00067 -0.00064 0.00118 10 4XX 0.00582 -0.00633 -0.00003 -0.00001 0.00000 11 4YY 0.00554 -0.00602 0.00011 0.00003 0.00012 12 4ZZ 0.00572 -0.00627 0.00000 0.00002 -0.00013 13 4XY 0.00005 -0.00002 0.00004 0.00004 0.00001 14 4XZ 0.00000 0.00000 -0.00006 -0.00008 0.00000 15 4YZ 0.00004 -0.00001 0.00001 0.00001 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0.00000 0.00000 182 3PY -0.00077 0.00000 -0.00636 0.00000 -0.00601 183 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00031 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.22228 167 3PY 0.00000 0.27957 168 3PZ 0.00000 0.00000 0.36458 169 4XX 0.00000 0.00000 0.00000 0.00111 170 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 171 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00077 0.00000 0.00000 0.00000 177 2PX -0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00636 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 3S 0.00000 -0.00601 0.00000 -0.00003 -0.00031 181 3PX -0.00156 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02523 0.00000 -0.00010 0.00008 183 3PZ 0.00000 0.00000 0.00039 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00008 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY -0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00070 172 4XY 0.00000 0.00149 173 4XZ 0.00000 0.00000 0.00051 174 4YZ 0.00000 0.00000 0.00000 0.00133 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07571 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04133 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04166 181 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00055 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49751 177 2PX 0.00000 0.59357 178 2PY 0.00000 0.00000 0.66305 179 2PZ 0.00000 0.00000 0.00000 0.77395 180 3S 0.45674 0.00000 0.00000 0.00000 0.77606 181 3PX 0.00000 0.17782 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21461 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.26392 0.00000 184 4XX -0.00029 0.00000 0.00000 0.00000 -0.00132 185 4YY -0.00473 0.00000 0.00000 0.00000 -0.01321 186 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00727 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.22228 182 3PY 0.00000 0.27957 183 3PZ 0.00000 0.00000 0.36458 184 4XX 0.00000 0.00000 0.00000 0.00111 185 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00070 187 4XY 0.00000 0.00149 188 4XZ 0.00000 0.00000 0.00051 189 4YZ 0.00000 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.99291 2 2S 0.68139 3 2PX 0.68370 4 2PY 0.72317 5 2PZ 0.69257 6 3S 0.58887 7 3PX 0.23186 8 3PY 0.29443 9 3PZ 0.23490 10 4XX -0.00571 11 4YY 0.01097 12 4ZZ -0.00379 13 4XY 0.00546 14 4XZ 0.01077 15 4YZ 0.00647 16 2 H 1S 0.53453 17 2S 0.33361 18 3 C 1S 1.99210 19 2S 0.70555 20 2PX 0.57244 21 2PY 0.76837 22 2PZ 0.71952 23 3S 0.52502 24 3PX 0.42257 25 3PY 0.19649 26 3PZ 0.20269 27 4XX -0.02404 28 4YY 0.00293 29 4ZZ 0.00779 30 4XY 0.00574 31 4XZ 0.00254 32 4YZ 0.01428 33 4 H 1S 0.53063 34 2S 0.33829 35 5 C 1S 1.99210 36 2S 0.70555 37 2PX 0.57244 38 2PY 0.76837 39 2PZ 0.71952 40 3S 0.52502 41 3PX 0.42257 42 3PY 0.19649 43 3PZ 0.20269 44 4XX -0.02404 45 4YY 0.00293 46 4ZZ 0.00779 47 4XY 0.00574 48 4XZ 0.00254 49 4YZ 0.01428 50 6 H 1S 0.53063 51 2S 0.33829 52 7 C 1S 1.99291 53 2S 0.68139 54 2PX 0.68370 55 2PY 0.72317 56 2PZ 0.69257 57 3S 0.58887 58 3PX 0.23186 59 3PY 0.29443 60 3PZ 0.23490 61 4XX -0.00571 62 4YY 0.01097 63 4ZZ -0.00379 64 4XY 0.00546 65 4XZ 0.01077 66 4YZ 0.00647 67 8 H 1S 0.53453 68 2S 0.33361 69 9 C 1S 1.99223 70 2S 0.68010 71 2PX 0.69711 72 2PY 0.68298 73 2PZ 0.71298 74 3S 0.59657 75 3PX 0.29641 76 3PY 0.27492 77 3PZ 0.31778 78 4XX 0.00155 79 4YY -0.00242 80 4ZZ 0.00533 81 4XY 0.00710 82 4XZ 0.00687 83 4YZ 0.00696 84 10 C 1S 1.99223 85 2S 0.68010 86 2PX 0.69711 87 2PY 0.68298 88 2PZ 0.71298 89 3S 0.59657 90 3PX 0.29641 91 3PY 0.27492 92 3PZ 0.31778 93 4XX 0.00155 94 4YY -0.00242 95 4ZZ 0.00533 96 4XY 0.00710 97 4XZ 0.00687 98 4YZ 0.00696 99 11 H 1S 0.53121 100 2S 0.33292 101 12 H 1S 0.53091 102 2S 0.32221 103 13 H 1S 0.53121 104 2S 0.33292 105 14 H 1S 0.53091 106 2S 0.32221 107 15 C 1S 1.99195 108 2S 0.70945 109 2PX 0.71840 110 2PY 0.53872 111 2PZ 0.73217 112 3S 0.44131 113 3PX 0.23053 114 3PY 0.10519 115 3PZ 0.24303 116 4XX 0.01302 117 4YY 0.00460 118 4ZZ 0.01385 119 4XY 0.01904 120 4XZ 0.00722 121 4YZ 0.02011 122 16 C 1S 1.99261 123 2S 0.69756 124 2PX 0.60435 125 2PY 0.70764 126 2PZ 0.71347 127 3S 0.48199 128 3PX 0.13255 129 3PY 0.23491 130 3PZ 0.25930 131 4XX 0.00637 132 4YY -0.00086 133 4ZZ 0.00668 134 4XY 0.01078 135 4XZ 0.01509 136 4YZ 0.00783 137 17 C 1S 1.99261 138 2S 0.69756 139 2PX 0.60435 140 2PY 0.70764 141 2PZ 0.71347 142 3S 0.48199 143 3PX 0.13255 144 3PY 0.23491 145 3PZ 0.25930 146 4XX 0.00637 147 4YY -0.00086 148 4ZZ 0.00668 149 4XY 0.01078 150 4XZ 0.01509 151 4YZ 0.00783 152 18 H 1S 0.54247 153 2S 0.33106 154 19 H 1S 0.53916 155 2S 0.32744 156 20 H 1S 0.53916 157 2S 0.32744 158 21 H 1S 0.54209 159 2S 0.31911 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87749 163 2PY 0.96183 164 2PZ 1.07858 165 3S 1.01987 166 3PX 0.47568 167 3PY 0.56538 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96183 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082384 0.369219 0.360505 -0.042708 -0.045469 0.005446 2 H 0.369219 0.606830 -0.036686 -0.005661 0.006232 -0.000137 3 C 0.360505 -0.036686 4.941698 0.367828 0.664726 -0.047095 4 H -0.042708 -0.005661 0.367828 0.592201 -0.047095 -0.006758 5 C -0.045469 0.006232 0.664726 -0.047095 4.941698 0.367828 6 H 0.005446 -0.000137 -0.047095 -0.006758 0.367828 0.592201 7 C 0.008008 0.000148 -0.045469 0.005446 0.360505 -0.042708 8 H 0.000148 0.000001 0.006232 -0.000137 -0.036686 -0.005661 9 C 0.327552 -0.036562 -0.029883 0.003026 -0.030771 -0.000116 10 C -0.043913 0.005288 -0.030771 -0.000116 -0.029883 0.003026 11 H -0.036319 -0.001858 0.005205 -0.000170 0.000968 0.000018 12 H 0.001518 -0.000133 0.002201 -0.000009 -0.004543 0.000506 13 H 0.001133 -0.000157 0.000968 0.000018 0.005205 -0.000170 14 H -0.025572 -0.002562 -0.004543 0.000506 0.002201 -0.000009 15 C 0.000408 -0.000365 0.001171 -0.000082 0.001171 -0.000082 16 C -0.048107 0.005480 -0.028431 0.000063 -0.026687 0.002309 17 C 0.343218 -0.037270 -0.026687 0.002309 -0.028431 0.000063 18 H 0.002649 0.000090 0.001422 0.000313 0.001422 0.000313 19 H 0.002838 -0.000193 0.000872 0.000019 0.005960 -0.000173 20 H -0.064674 -0.003932 0.005960 -0.000173 0.000872 0.000019 21 H -0.000444 -0.000004 0.000368 -0.000003 0.000368 -0.000003 22 O -0.049861 0.000432 0.005344 0.000132 -0.000935 -0.000027 23 O 0.000024 -0.000065 -0.000935 -0.000027 0.005344 0.000132 7 8 9 10 11 12 1 C 0.008008 0.000148 0.327552 -0.043913 -0.036319 0.001518 2 H 0.000148 0.000001 -0.036562 0.005288 -0.001858 -0.000133 3 C -0.045469 0.006232 -0.029883 -0.030771 0.005205 0.002201 4 H 0.005446 -0.000137 0.003026 -0.000116 -0.000170 -0.000009 5 C 0.360505 -0.036686 -0.030771 -0.029883 0.000968 -0.004543 6 H -0.042708 -0.005661 -0.000116 0.003026 0.000018 0.000506 7 C 5.082384 0.369219 -0.043913 0.327552 0.001133 -0.025572 8 H 0.369219 0.606830 0.005288 -0.036562 -0.000157 -0.002562 9 C -0.043913 0.005288 5.111681 0.351543 0.360620 -0.030269 10 C 0.327552 -0.036562 0.351543 5.111681 -0.032473 0.367222 11 H 0.001133 -0.000157 0.360620 -0.032473 0.605967 0.004279 12 H -0.025572 -0.002562 -0.030269 0.367222 0.004279 0.583397 13 H -0.036319 -0.001858 -0.032473 0.360620 -0.008683 -0.036783 14 H 0.001518 -0.000133 0.367222 -0.030269 -0.036783 -0.009863 15 C 0.000408 -0.000365 -0.000047 -0.000047 -0.000008 0.000002 16 C 0.343218 -0.037270 -0.016249 -0.033795 0.001435 0.003783 17 C -0.048107 0.005480 -0.033795 -0.016249 -0.005205 0.000220 18 H 0.002649 0.000090 -0.000086 -0.000086 -0.000003 0.000001 19 H -0.064674 -0.003932 0.000491 0.000160 -0.000441 -0.000230 20 H 0.002838 -0.000193 0.000160 0.000491 0.006535 0.000020 21 H -0.000444 -0.000004 0.000014 0.000014 0.000000 0.000000 22 O 0.000024 -0.000065 0.002811 0.000215 0.000069 0.000001 23 O -0.049861 0.000432 0.000215 0.002811 0.000001 -0.000061 13 14 15 16 17 18 1 C 0.001133 -0.025572 0.000408 -0.048107 0.343218 0.002649 2 H -0.000157 -0.002562 -0.000365 0.005480 -0.037270 0.000090 3 C 0.000968 -0.004543 0.001171 -0.028431 -0.026687 0.001422 4 H 0.000018 0.000506 -0.000082 0.000063 0.002309 0.000313 5 C 0.005205 0.002201 0.001171 -0.026687 -0.028431 0.001422 6 H -0.000170 -0.000009 -0.000082 0.002309 0.000063 0.000313 7 C -0.036319 0.001518 0.000408 0.343218 -0.048107 0.002649 8 H -0.001858 -0.000133 -0.000365 -0.037270 0.005480 0.000090 9 C -0.032473 0.367222 -0.000047 -0.016249 -0.033795 -0.000086 10 C 0.360620 -0.030269 -0.000047 -0.033795 -0.016249 -0.000086 11 H -0.008683 -0.036783 -0.000008 0.001435 -0.005205 -0.000003 12 H -0.036783 -0.009863 0.000002 0.003783 0.000220 0.000001 13 H 0.605967 0.004279 -0.000008 -0.005205 0.001435 -0.000003 14 H 0.004279 0.583397 0.000002 0.000220 0.003783 0.000001 15 C -0.000008 0.000002 4.639606 -0.059602 -0.059602 0.358832 16 C -0.005205 0.000220 -0.059602 4.892630 0.331143 0.001235 17 C 0.001435 0.003783 -0.059602 0.331143 4.892630 0.001235 18 H -0.000003 0.000001 0.358832 0.001235 0.001235 0.673620 19 H 0.006535 0.000020 0.006309 0.365726 -0.034798 -0.000527 20 H -0.000441 -0.000230 0.006309 -0.034798 0.365726 -0.000527 21 H 0.000000 0.000000 0.364983 0.003252 0.003252 -0.069857 22 O 0.000001 -0.000061 0.264797 -0.036361 0.246287 -0.049626 23 O 0.000069 0.000001 0.264797 0.246287 -0.036361 -0.049626 19 20 21 22 23 1 C 0.002838 -0.064674 -0.000444 -0.049861 0.000024 2 H -0.000193 -0.003932 -0.000004 0.000432 -0.000065 3 C 0.000872 0.005960 0.000368 0.005344 -0.000935 4 H 0.000019 -0.000173 -0.000003 0.000132 -0.000027 5 C 0.005960 0.000872 0.000368 -0.000935 0.005344 6 H -0.000173 0.000019 -0.000003 -0.000027 0.000132 7 C -0.064674 0.002838 -0.000444 0.000024 -0.049861 8 H -0.003932 -0.000193 -0.000004 -0.000065 0.000432 9 C 0.000491 0.000160 0.000014 0.002811 0.000215 10 C 0.000160 0.000491 0.000014 0.000215 0.002811 11 H -0.000441 0.006535 0.000000 0.000069 0.000001 12 H -0.000230 0.000020 0.000000 0.000001 -0.000061 13 H 0.006535 -0.000441 0.000000 0.000001 0.000069 14 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 15 C 0.006309 0.006309 0.364983 0.264797 0.264797 16 C 0.365726 -0.034798 0.003252 -0.036361 0.246287 17 C -0.034798 0.365726 0.003252 0.246287 -0.036361 18 H -0.000527 -0.000527 -0.069857 -0.049626 -0.049626 19 H 0.627299 -0.005568 0.000260 0.002296 -0.041649 20 H -0.005568 0.627300 0.000260 -0.041649 0.002296 21 H 0.000260 0.000260 0.627350 -0.034084 -0.034084 22 O 0.002296 -0.041649 -0.034084 8.247638 -0.048662 23 O -0.041649 0.002296 -0.034084 -0.048662 8.247638 Mulliken charges: 1 1 C -0.147983 2 H 0.131865 3 C -0.113998 4 H 0.131078 5 C -0.113998 6 H 0.131078 7 C -0.147983 8 H 0.131865 9 C -0.276459 10 C -0.276459 11 H 0.135870 12 H 0.146875 13 H 0.135870 14 H 0.146875 15 C 0.211412 16 C 0.129724 17 C 0.129723 18 H 0.126467 19 H 0.133402 20 H 0.133402 21 H 0.138806 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 3 C 0.017080 5 C 0.017080 7 C -0.016118 9 C 0.006286 10 C 0.006286 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 APT charges: 1 1 C 0.049084 2 H -0.043183 3 C -0.035101 4 H 0.011831 5 C -0.035101 6 H 0.011831 7 C 0.049084 8 H -0.043183 9 C 0.091033 10 C 0.091033 11 H -0.042335 12 H -0.040329 13 H -0.042335 14 H -0.040329 15 C 0.839480 16 C 0.434933 17 C 0.434933 18 H -0.093061 19 H -0.070860 20 H -0.070861 21 H -0.079990 22 O -0.688287 23 O -0.688287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005901 3 C -0.023270 5 C -0.023271 7 C 0.005901 9 C 0.008369 10 C 0.008369 15 C 0.666429 16 C 0.364073 17 C 0.364072 22 O -0.688287 23 O -0.688287 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7019 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= 5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066114541D+02 E-N=-2.515053749654D+03 KE= 4.960199754604D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149504 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410119 1.247953 30 O -0.400081 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418583 34 O -0.348714 1.567187 35 O -0.344940 1.574100 36 O -0.325571 2.237078 37 O -0.309059 1.459703 38 O -0.302317 1.580025 39 O -0.261942 1.612207 40 O -0.257652 2.138172 41 O -0.232180 1.732966 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647515 47 V 0.139419 1.036993 48 V 0.145294 1.227537 49 V 0.145501 1.326065 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462186 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720954 57 V 0.211609 1.642391 58 V 0.224739 1.678882 59 V 0.228396 1.345011 60 V 0.238406 2.262718 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908822 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084206 67 V 0.414580 2.306770 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527164 1.955131 71 V 0.535601 1.884556 72 V 0.540798 2.627000 73 V 0.559943 2.117025 74 V 0.564685 2.336914 75 V 0.581442 1.864691 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488712 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258093 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815878 91 V 0.838850 2.570431 92 V 0.841881 2.706107 93 V 0.854250 2.520542 94 V 0.856024 2.398335 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818866 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697230 102 V 0.948393 2.792775 103 V 0.962358 2.762709 104 V 0.964051 2.503738 105 V 0.977223 2.597612 106 V 1.008642 2.595914 107 V 1.070070 2.655763 108 V 1.107316 2.604108 109 V 1.108403 2.749576 110 V 1.147202 2.600385 111 V 1.178598 2.470608 112 V 1.195584 2.769828 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421370 116 V 1.300878 2.671131 117 V 1.385275 2.960363 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075334 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421985 140 V 1.999321 3.447027 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043210 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817098 150 V 2.222344 3.630895 151 V 2.245368 3.718288 152 V 2.250939 3.954374 153 V 2.282066 3.635575 154 V 2.285167 3.656075 155 V 2.310645 3.676163 156 V 2.364173 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107260 165 V 2.630359 4.334964 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380072 172 V 2.819703 4.336328 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691727 185 V 4.422059 10.511251 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199754604D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8775 0.0008 0.0011 0.0011 8.7541 9.6998 Low frequencies --- 82.0108 179.8818 221.6573 Diagonal vibrational polarizability: 11.8382108 3.6653944 7.4604121 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 -- 82.0106 179.8772 221.6569 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1511 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 0.01 0.04 2 1 0.12 0.04 0.13 0.03 0.00 -0.02 -0.01 0.01 0.08 3 6 0.06 0.12 0.03 0.07 0.00 -0.02 -0.03 0.07 0.02 4 1 0.10 0.17 0.07 0.10 0.00 -0.02 -0.04 0.09 0.04 5 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 0.03 0.07 -0.02 6 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 0.04 0.09 -0.04 7 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 0.01 -0.04 8 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 0.01 0.01 -0.08 9 6 0.00 -0.07 0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 10 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 11 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 0.38 0.17 -0.22 12 1 -0.05 0.00 -0.25 0.02 0.00 0.09 0.01 -0.19 0.42 13 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 -0.38 0.17 0.22 14 1 0.05 0.00 0.25 0.02 0.00 0.09 -0.01 -0.19 -0.42 15 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 -0.03 0.00 16 6 0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 -0.02 17 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 0.02 18 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 -0.07 0.00 19 1 0.18 0.10 0.05 0.00 0.02 -0.04 0.03 -0.06 -0.03 20 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 -0.06 0.03 21 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 0.01 0.00 22 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 0.03 -0.02 -0.05 23 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 -0.03 -0.02 0.05 4 5 6 A A A Frequencies -- 223.0800 340.8105 349.4035 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9143 0.1466 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 2 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 3 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 4 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 5 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 6 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 7 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 8 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 9 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 10 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 11 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 12 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 13 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 14 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 15 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 16 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 17 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 18 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 19 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 20 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 21 1 -0.04 0.00 -0.19 0.00 0.32 0.00 -0.08 0.00 -0.02 22 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 23 8 -0.10 0.02 0.20 -0.21 0.04 0.10 -0.07 0.00 -0.01 7 8 9 A A A Frequencies -- 408.3576 482.8104 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 -0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 2 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 3 6 0.26 0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 4 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 5 6 -0.26 0.03 0.05 -0.03 0.00 0.00 0.14 0.16 0.14 6 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 0.03 0.22 7 6 -0.13 0.05 0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 8 1 -0.01 0.05 0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 9 6 0.09 0.12 0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 10 6 -0.09 0.12 -0.01 0.19 0.01 0.07 0.04 -0.08 0.04 11 1 0.05 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 12 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 13 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 14 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 15 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 16 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 17 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 18 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 19 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 20 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 21 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 22 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 23 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 10 11 12 A A A Frequencies -- 641.3392 652.8397 733.9134 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7859 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.30 0.00 0.15 0.07 0.03 -0.01 0.03 -0.01 2 1 0.06 0.30 -0.04 0.13 0.06 -0.16 -0.01 0.03 -0.01 3 6 0.04 0.01 0.23 -0.16 -0.10 0.07 -0.13 0.00 0.03 4 1 -0.23 -0.22 0.10 -0.38 -0.09 0.10 0.66 -0.03 -0.05 5 6 0.04 -0.01 0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 6 1 -0.23 0.22 0.10 0.38 -0.09 -0.10 0.66 0.03 -0.05 7 6 0.02 -0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 8 1 0.06 -0.30 -0.04 -0.13 0.06 0.16 -0.01 -0.03 -0.01 9 6 -0.12 0.04 -0.07 0.17 0.08 0.08 0.07 0.01 0.03 10 6 -0.12 -0.04 -0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 11 1 0.04 -0.03 -0.05 0.12 -0.02 0.12 -0.03 -0.01 0.05 12 1 -0.09 0.09 -0.11 -0.28 -0.01 -0.19 0.09 -0.06 0.11 13 1 0.04 0.03 -0.05 -0.12 -0.02 -0.12 -0.03 0.01 0.05 14 1 -0.09 -0.09 -0.11 0.28 -0.01 0.19 0.09 0.06 0.11 15 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 -0.03 16 6 0.08 -0.05 -0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 17 6 0.08 0.05 -0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 18 1 0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 19 1 0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 0.05 -0.03 20 1 0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 -0.05 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 22 8 -0.01 -0.01 0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 23 8 -0.01 0.01 0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 13 14 15 A A A Frequencies -- 744.3298 791.6755 812.5851 Red. masses -- 7.1263 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8496 4.4203 6.3665 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 2 1 0.13 0.05 -0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 3 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 4 1 0.36 -0.03 -0.06 0.02 0.07 0.05 0.18 0.04 0.13 5 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 6 1 0.36 0.03 -0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 7 6 0.02 -0.05 -0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 8 1 0.13 -0.05 -0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 9 6 0.06 0.00 0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 10 6 0.06 0.00 0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 11 1 0.01 -0.01 0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 12 1 0.08 -0.02 0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 13 1 0.01 0.01 0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 14 1 0.08 0.02 0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 15 6 0.15 0.00 0.13 0.04 0.00 0.03 0.00 -0.03 0.00 16 6 -0.08 -0.14 -0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 17 6 -0.08 0.14 -0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 18 1 0.40 0.00 0.18 0.09 0.00 0.04 0.00 0.03 0.00 19 1 0.00 -0.01 0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 20 1 0.00 0.01 0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 21 1 0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 22 8 -0.05 0.40 -0.03 0.02 0.03 0.02 0.18 -0.14 0.04 23 8 -0.05 -0.40 -0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 16 17 18 A A A Frequencies -- 834.7067 859.3938 865.8210 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 -0.02 0.06 -0.15 0.01 -0.11 0.03 0.00 2 1 -0.08 0.12 -0.11 0.06 -0.15 0.00 -0.45 0.03 0.01 3 6 0.00 0.01 -0.10 -0.02 0.04 0.13 0.04 0.00 0.00 4 1 -0.04 -0.02 -0.12 -0.12 0.30 0.32 -0.19 -0.03 -0.01 5 6 0.00 -0.01 -0.10 0.02 0.04 -0.13 0.04 0.00 0.00 6 1 -0.04 0.02 -0.12 0.12 0.30 -0.32 -0.19 0.03 -0.01 7 6 -0.03 -0.12 -0.02 -0.06 -0.15 -0.01 -0.11 -0.03 0.00 8 1 -0.08 -0.12 -0.11 -0.06 -0.15 0.00 -0.45 -0.03 0.01 9 6 0.02 0.09 0.11 -0.03 0.05 -0.01 0.10 0.13 0.00 10 6 0.02 -0.09 0.11 0.03 0.05 0.01 0.10 -0.13 0.00 11 1 0.37 0.35 -0.02 -0.08 0.14 -0.05 -0.08 -0.06 0.09 12 1 -0.04 0.24 -0.23 0.09 0.12 0.06 0.11 -0.34 0.17 13 1 0.37 -0.35 -0.02 0.08 0.14 0.05 -0.08 0.06 0.09 14 1 -0.04 -0.24 -0.23 -0.09 0.12 -0.06 0.11 0.34 0.17 15 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 0.02 16 6 0.00 -0.06 0.07 -0.06 0.01 0.16 -0.02 0.08 -0.03 17 6 0.00 0.06 0.07 0.06 0.01 -0.16 -0.02 -0.08 -0.03 18 1 -0.05 0.00 -0.01 0.00 -0.01 0.00 0.06 0.00 0.02 19 1 -0.05 -0.13 0.05 -0.15 0.23 0.26 0.02 0.17 0.00 20 1 -0.05 0.13 0.05 0.15 0.23 -0.26 0.02 -0.17 0.00 21 1 0.00 0.00 0.02 0.00 0.03 0.00 0.02 0.00 0.00 22 8 0.00 -0.03 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 23 8 0.00 0.03 -0.01 0.02 -0.01 -0.02 0.02 -0.02 0.00 19 20 21 A A A Frequencies -- 916.2200 959.8044 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2337 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 2 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 3 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 4 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 5 6 -0.01 -0.02 0.01 0.01 0.04 0.15 -0.11 0.00 0.03 6 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 7 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 8 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 9 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 10 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 11 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 12 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 13 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 14 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 15 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 16 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 17 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 18 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 20 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 21 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 22 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 23 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 997.5418 999.6207 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1211 9.9727 3.6446 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 0.09 -0.08 0.08 2 1 0.17 0.05 -0.12 0.17 0.00 -0.14 0.32 -0.07 0.27 3 6 0.02 -0.02 0.06 0.01 -0.01 0.02 -0.06 0.01 -0.13 4 1 -0.08 0.05 0.11 -0.07 -0.04 0.00 0.10 -0.17 -0.26 5 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 0.06 0.01 0.13 6 1 0.08 0.05 -0.11 -0.07 0.04 0.00 -0.10 -0.17 0.26 7 6 -0.05 0.05 0.02 -0.07 0.01 -0.02 -0.09 -0.08 -0.08 8 1 -0.17 0.05 0.12 0.17 0.00 -0.14 -0.32 -0.07 -0.27 9 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 -0.04 0.05 0.05 10 6 0.00 -0.01 0.08 0.07 0.07 0.02 0.04 0.05 -0.05 11 1 -0.25 0.02 -0.08 0.07 -0.16 0.05 0.12 0.14 0.01 12 1 -0.14 -0.01 -0.14 -0.01 -0.11 0.01 0.22 0.14 0.17 13 1 0.25 0.02 0.08 0.07 0.16 0.05 -0.12 0.14 -0.01 14 1 0.14 -0.01 0.14 -0.01 0.11 0.01 -0.22 0.14 -0.17 15 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 0.07 0.00 16 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 0.02 0.02 -0.01 17 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 -0.02 0.02 0.01 18 1 0.00 0.16 0.00 0.18 0.00 0.19 0.00 0.03 0.00 19 1 0.39 -0.01 0.00 -0.27 -0.19 -0.13 0.13 0.05 -0.01 20 1 -0.39 -0.01 0.00 -0.27 0.19 -0.13 -0.13 0.05 0.01 21 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 0.11 0.00 22 8 -0.05 -0.11 -0.04 0.05 -0.15 -0.01 -0.02 -0.04 -0.01 23 8 0.05 -0.11 0.04 0.05 0.15 -0.01 0.02 -0.04 0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6198 1055.8812 Red. masses -- 3.8593 2.7356 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1448 8.9832 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 2 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 3 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 4 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 5 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 6 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 7 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 8 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 9 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 10 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 11 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 12 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 13 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 14 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 15 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 16 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 17 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 18 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 19 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 20 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 21 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 22 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 23 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1108.7000 1114.8400 1140.4469 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0123 0.1833 165.7606 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.01 0.03 -0.01 -0.11 0.03 0.00 0.00 2 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 -0.23 0.00 0.19 3 6 -0.03 0.00 0.03 -0.01 0.03 0.01 -0.01 0.00 0.00 4 1 0.02 -0.07 -0.02 0.01 0.18 0.11 0.02 -0.03 -0.02 5 6 0.03 0.00 -0.03 0.01 0.03 -0.01 -0.01 0.00 0.00 6 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 0.02 0.03 -0.02 7 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 0.03 0.00 0.00 8 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 -0.23 0.00 0.19 9 6 0.01 0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 10 6 -0.01 0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 11 1 0.00 0.05 -0.01 0.26 0.10 0.05 -0.03 0.02 -0.02 12 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 0.07 0.14 0.03 13 1 0.00 0.05 0.01 -0.26 0.10 -0.05 -0.03 -0.02 -0.02 14 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 0.07 -0.14 0.03 15 6 0.00 -0.22 0.00 0.00 0.02 0.00 0.08 0.00 0.24 16 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 0.10 0.05 0.03 17 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 0.10 -0.05 0.03 18 1 0.00 0.30 0.00 0.00 0.05 0.00 0.56 0.00 0.27 19 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 -0.22 -0.08 20 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 0.22 -0.08 21 1 0.00 0.12 0.00 0.00 -0.07 0.00 -0.09 0.00 -0.34 22 8 0.18 0.08 0.11 0.00 0.00 -0.02 -0.11 -0.05 -0.11 23 8 -0.18 0.08 -0.11 0.00 0.00 0.02 -0.11 0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8560 1175.9775 1195.8853 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5714 14.4078 112.9450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 2 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 3 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 4 1 0.02 0.49 0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 5 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 6 1 0.02 -0.49 0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 7 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 8 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 9 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 10 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 11 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 12 1 0.06 0.09 0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 13 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 14 1 0.06 -0.09 0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 15 6 0.00 0.00 0.02 0.12 0.00 -0.06 0.13 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 17 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 18 1 0.05 0.00 0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 19 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 20 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 21 1 -0.02 0.00 -0.04 0.27 0.00 0.45 0.22 0.00 0.32 22 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 23 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 34 35 36 A A A Frequencies -- 1212.2290 1223.0206 1262.4160 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 -0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 2 1 0.21 0.04 0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 3 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.04 0.22 0.13 0.00 -0.01 0.00 0.00 -0.03 -0.01 5 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 -0.04 -0.22 0.13 0.00 -0.01 0.00 0.00 -0.03 0.01 7 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 8 1 0.21 -0.04 0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 9 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 10 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 11 1 -0.30 0.40 -0.15 0.00 -0.01 0.00 -0.06 0.30 -0.08 12 1 0.10 0.06 0.05 0.00 0.01 0.00 -0.09 -0.38 -0.01 13 1 -0.30 -0.40 -0.15 0.00 -0.01 0.00 0.06 0.30 0.08 14 1 0.10 -0.06 0.05 0.00 0.01 0.00 0.09 -0.38 0.01 15 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 16 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 17 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 18 1 0.03 0.00 0.01 0.00 0.68 0.00 0.00 -0.01 0.00 19 1 0.02 0.02 0.01 -0.01 0.09 0.03 0.10 0.17 0.03 20 1 0.02 -0.02 0.01 0.01 0.09 -0.03 -0.10 0.17 -0.03 21 1 -0.03 0.00 -0.04 0.00 -0.71 0.00 0.00 0.02 0.00 22 8 0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.01 23 8 0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1271.8312 1284.1743 1326.5208 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 2 1 0.14 0.06 0.22 0.38 0.02 0.26 0.20 0.02 0.13 3 6 -0.01 0.04 0.02 0.01 -0.01 0.02 0.00 0.00 0.02 4 1 0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 5 6 -0.01 -0.04 0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 6 1 0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 7 6 0.03 -0.05 -0.10 0.09 0.01 0.02 0.00 0.01 0.04 8 1 0.14 -0.06 0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 9 6 -0.01 -0.01 0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 10 6 -0.01 0.01 0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 11 1 0.15 -0.10 0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 12 1 -0.27 -0.32 -0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 13 1 0.15 0.10 0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 14 1 -0.27 0.32 -0.14 0.11 -0.19 0.02 0.01 0.01 0.01 15 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.04 0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 17 6 -0.04 -0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 18 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 19 1 0.19 -0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 20 1 0.19 0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 21 1 0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 22 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 23 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1344.2451 1357.9296 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5664 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 -0.10 2 1 0.09 0.00 0.26 0.22 -0.01 0.13 -0.19 0.03 0.42 3 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 0.02 4 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 0.09 0.10 5 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 6 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 0.09 -0.10 7 6 0.01 -0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 0.10 8 1 -0.09 0.00 -0.26 0.22 0.01 0.13 0.19 0.03 -0.42 9 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 0.04 -0.04 0.02 10 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 -0.04 -0.04 -0.02 11 1 0.20 -0.27 0.09 0.15 -0.16 0.07 0.01 0.00 0.00 12 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 0.20 0.33 0.11 13 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 -0.01 0.00 0.00 14 1 0.20 -0.31 0.11 0.19 -0.20 0.12 -0.20 0.33 -0.11 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.03 0.01 -0.04 -0.03 0.01 0.05 0.02 -0.03 17 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 -0.05 0.02 0.03 18 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 -0.24 -0.09 -0.05 20 1 0.10 -0.16 0.06 0.52 -0.11 0.03 0.24 -0.09 0.05 21 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 0.16 0.00 22 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 23 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 43 44 45 A A A Frequencies -- 1369.1239 1377.1693 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 2 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 3 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 4 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 5 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 6 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 7 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 8 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 9 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 10 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 11 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 12 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 13 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 14 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 17 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 18 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 19 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 20 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 21 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 22 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 23 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9340 1457.1112 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.09 -0.01 0.00 -0.01 0.01 0.01 0.01 2 1 0.00 0.04 -0.23 0.04 0.00 -0.01 -0.01 0.01 -0.01 3 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 5 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 7 6 -0.01 0.04 -0.09 0.01 0.00 0.01 -0.01 0.01 -0.01 8 1 0.00 0.04 0.23 -0.04 0.00 0.01 0.01 0.01 0.01 9 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 10 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 11 1 -0.08 0.19 -0.07 -0.01 -0.02 0.01 -0.42 -0.24 0.13 12 1 0.01 0.07 -0.04 0.02 0.00 0.03 0.13 -0.24 0.41 13 1 0.08 0.19 0.07 0.01 -0.02 -0.01 0.42 -0.24 -0.13 14 1 -0.01 0.07 0.04 -0.02 0.00 -0.03 -0.13 -0.24 -0.41 15 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 0.04 -0.04 -0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 17 6 -0.04 -0.04 0.01 0.05 -0.02 0.01 -0.01 0.00 0.00 18 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 19 1 -0.35 0.18 0.10 0.21 0.08 0.01 -0.04 0.01 0.01 20 1 0.35 0.18 -0.10 -0.21 0.08 -0.01 0.04 0.01 -0.01 21 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 22 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8574 1580.6847 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5872 1.2299 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 -0.06 0.00 2 1 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.07 -0.28 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 4 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 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 0.00 0.00 0.00 0.00 0.06 0.00 8 1 -0.02 0.01 0.01 0.00 0.00 0.01 -0.02 0.07 -0.28 9 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 10 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 0.42 0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 12 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 13 1 0.42 -0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 14 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 15 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 18 1 -0.01 0.00 0.00 0.70 0.00 0.05 -0.04 0.00 0.00 19 1 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.01 20 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 0.01 21 1 0.00 0.00 -0.01 0.16 0.00 0.69 -0.01 0.00 -0.05 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0875 3042.4301 3046.0033 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7825 1.1448 32.8101 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 -0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 9 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 10 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 11 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 12 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 13 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 14 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 15 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 20 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 21 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9054 3061.7885 3075.8384 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0194 102.5453 88.4812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 9 6 -0.02 -0.02 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 10 6 -0.02 0.02 -0.03 0.01 -0.02 0.02 0.00 0.00 0.00 11 1 0.02 0.18 0.49 -0.01 -0.12 -0.33 0.00 -0.01 -0.02 12 1 0.18 -0.07 -0.12 -0.15 0.06 0.10 -0.02 0.01 0.01 13 1 0.02 -0.18 0.49 -0.01 0.12 -0.33 0.00 0.01 -0.02 14 1 0.18 0.07 -0.12 -0.15 -0.06 0.10 -0.02 -0.01 0.01 15 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.08 0.00 0.05 16 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 0.01 17 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 0.01 18 1 0.00 0.00 0.05 -0.01 0.00 0.10 0.02 0.00 -0.31 19 1 -0.03 0.16 -0.37 -0.04 0.21 -0.50 -0.01 0.05 -0.12 20 1 -0.03 -0.16 -0.37 -0.04 -0.21 -0.50 -0.01 -0.05 -0.12 21 1 -0.06 0.00 0.02 -0.16 0.00 0.04 0.89 0.00 -0.25 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4875 3098.4027 3099.9981 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 10.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 2 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 7 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 8 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 9 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 10 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 11 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 12 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 13 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 14 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 20 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.2456 3185.5565 3207.7025 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 4 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 5 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 6 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 9 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379661552.735981703.80593 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150358D-76 -76.822873 -176.891202 Total V=0 0.147900D+16 15.169969 34.930144 Vib (Bot) 0.372497D-90 -90.428877 -208.220184 Vib (Bot) 1 0.251039D+01 0.399741 0.920439 Vib (Bot) 2 0.111665D+01 0.047916 0.110330 Vib (Bot) 3 0.891766D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885543D+00 -0.052790 -0.121555 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607787 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062571 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366408D+02 1.563965 3.601162 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172348D+01 0.236406 0.544345 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416701 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002124 -0.000024197 -0.000058772 2 1 0.000002361 0.000015255 0.000005304 3 6 0.000001406 0.000043679 0.000021298 4 1 0.000001157 -0.000010982 0.000005540 5 6 0.000001438 -0.000043699 0.000021313 6 1 0.000001157 0.000010992 0.000005546 7 6 0.000002099 0.000024214 -0.000058807 8 1 0.000002365 -0.000015252 0.000005309 9 6 -0.000011639 -0.000031765 0.000011110 10 6 -0.000011637 0.000031770 0.000011127 11 1 0.000003071 0.000002705 0.000004400 12 1 0.000009762 -0.000003288 -0.000003648 13 1 0.000003072 -0.000002708 0.000004401 14 1 0.000009767 0.000003289 -0.000003647 15 6 -0.000004481 -0.000000010 -0.000061586 16 6 -0.000055722 -0.000082367 -0.000014498 17 6 -0.000055716 0.000082356 -0.000014462 18 1 0.000010309 0.000000007 -0.000002768 19 1 -0.000008488 -0.000007028 0.000005069 20 1 -0.000008491 0.000007017 0.000005077 21 1 0.000015841 -0.000000012 0.000024748 22 8 0.000045135 0.000011865 0.000043946 23 8 0.000045110 -0.000011842 0.000043999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082367 RMS 0.000026921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067047 RMS 0.000011627 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= 65.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015456 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 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R2 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R3 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R4 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R5 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R6 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R7 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R8 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 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 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R12 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R13 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R14 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R15 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R16 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R17 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R18 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.93627 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R22 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R23 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R24 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R25 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 A1 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A2 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A3 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A4 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A5 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A6 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A7 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A8 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A9 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A10 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A11 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A12 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A13 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A14 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A15 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A16 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A17 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A18 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A19 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A20 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A21 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A22 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A23 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A24 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A25 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A27 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A28 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A29 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A32 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A33 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A34 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A35 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A36 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A44 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A47 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A49 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A50 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 D1 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D2 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D3 2.13453 0.00000 0.00000 -0.00006 -0.00006 2.13448 D4 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D5 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D6 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D7 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D8 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D9 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D10 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D11 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D12 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D13 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D14 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D15 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D16 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D17 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D18 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D19 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D20 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D21 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D22 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D23 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D24 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D25 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D29 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D30 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D31 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D32 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D33 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D34 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D35 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D36 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D37 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D38 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D39 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D40 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D41 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D42 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D43 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D44 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D45 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D46 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D47 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D48 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D49 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D50 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D51 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D52 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D55 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D56 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D57 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D62 1.73775 0.00000 0.00000 0.00064 0.00064 1.73839 D63 -2.43389 -0.00001 0.00000 0.00038 0.00038 -2.43351 D64 -0.37487 0.00001 0.00000 0.00069 0.00069 -0.37417 D65 -1.73774 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D66 2.43389 0.00001 0.00000 -0.00039 -0.00039 2.43351 D67 0.37487 -0.00001 0.00000 -0.00070 -0.00070 0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D70 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D71 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D74 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D75 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D78 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D79 -2.30603 0.00001 0.00000 0.00040 0.00040 -2.30562 D80 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D81 0.22451 0.00000 0.00000 -0.00041 -0.00041 0.22410 D82 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001315 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-6.162769D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 -DE/DX = 0.0 ! ! R2 R(1,3) 1.511 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5493 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3387 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0866 -DE/DX = 0.0 ! ! R8 R(5,7) 1.511 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5573 -DE/DX = 0.0 ! ! R11 R(7,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.556 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,14) 1.0941 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0941 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 112.5825 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.069 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.7826 -DE/DX = 0.0 ! ! A4 A(3,1,9) 108.2597 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8346 -DE/DX = 0.0 ! ! A6 A(9,1,17) 106.0767 -DE/DX = 0.0 ! ! A7 A(1,3,4) 121.5123 -DE/DX = 0.0 ! ! A8 A(1,3,5) 114.4405 -DE/DX = 0.0 ! ! A9 A(4,3,5) 124.0472 -DE/DX = 0.0 ! ! A10 A(3,5,6) 124.0472 -DE/DX = 0.0 ! ! A11 A(3,5,7) 114.4405 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.5123 -DE/DX = 0.0 ! ! A13 A(5,7,8) 112.5825 -DE/DX = 0.0 ! ! A14 A(5,7,10) 108.2596 -DE/DX = 0.0 ! ! A15 A(5,7,16) 108.8346 -DE/DX = 0.0 ! ! A16 A(8,7,10) 111.069 -DE/DX = 0.0 ! ! A17 A(8,7,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(10,7,16) 106.0766 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.3728 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.5384 -DE/DX = 0.0 ! ! A21 A(1,9,14) 109.2239 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.8463 -DE/DX = 0.0 ! ! A23 A(10,9,14) 110.98 -DE/DX = 0.0 ! ! A24 A(11,9,14) 106.8328 -DE/DX = 0.0 ! ! A25 A(7,10,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(7,10,12) 109.2239 -DE/DX = 0.0 ! ! A27 A(7,10,13) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,10,12) 110.98 -DE/DX = 0.0 ! ! A29 A(9,10,13) 110.8463 -DE/DX = 0.0 ! ! A30 A(12,10,13) 106.8328 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5276 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5276 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8076 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8075 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(7,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(7,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(7,16,23) 113.7507 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(1,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(1,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(1,17,22) 113.7507 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9214 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2743 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7574 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.8761 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.0752 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 122.2998 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -57.749 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) -122.8248 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) 57.1264 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 178.7878 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -59.5406 -DE/DX = 0.0 ! ! D9 D(2,1,9,14) 57.1495 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 54.7007 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 176.3722 -DE/DX = 0.0 ! ! D12 D(3,1,9,14) -66.9377 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) -61.971 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) 59.7005 -DE/DX = 0.0 ! ! D15 D(17,1,9,14) 176.3907 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) -177.8496 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) 59.0766 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) -60.8196 -DE/DX = 0.0 ! ! D19 D(3,1,17,16) -54.2164 -DE/DX = 0.0 ! ! D20 D(3,1,17,20) -177.2902 -DE/DX = 0.0 ! ! D21 D(3,1,17,22) 62.8135 -DE/DX = 0.0 ! ! D22 D(9,1,17,16) 62.068 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) -61.0058 -DE/DX = 0.0 ! ! D24 D(9,1,17,22) 179.0979 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -179.9498 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 179.9498 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -179.0752 -DE/DX = 0.0 ! ! D30 D(3,5,7,10) 57.749 -DE/DX = 0.0 ! ! D31 D(3,5,7,16) -57.1264 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 0.8761 -DE/DX = 0.0 ! ! D33 D(6,5,7,10) -122.2998 -DE/DX = 0.0 ! ! D34 D(6,5,7,16) 122.8248 -DE/DX = 0.0 ! ! D35 D(5,7,10,9) -54.7007 -DE/DX = 0.0 ! ! D36 D(5,7,10,12) 66.9376 -DE/DX = 0.0 ! ! D37 D(5,7,10,13) -176.3723 -DE/DX = 0.0 ! ! D38 D(8,7,10,9) -178.7878 -DE/DX = 0.0 ! ! D39 D(8,7,10,12) -57.1495 -DE/DX = 0.0 ! ! D40 D(8,7,10,13) 59.5406 -DE/DX = 0.0 ! ! D41 D(16,7,10,9) 61.971 -DE/DX = 0.0 ! ! D42 D(16,7,10,12) -176.3907 -DE/DX = 0.0 ! ! D43 D(16,7,10,13) -59.7006 -DE/DX = 0.0 ! ! D44 D(5,7,16,17) 54.2163 -DE/DX = 0.0 ! ! D45 D(5,7,16,19) 177.2901 -DE/DX = 0.0 ! ! D46 D(5,7,16,23) -62.8136 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) 177.8495 -DE/DX = 0.0 ! ! D48 D(8,7,16,19) -59.0767 -DE/DX = 0.0 ! ! D49 D(8,7,16,23) 60.8195 -DE/DX = 0.0 ! ! D50 D(10,7,16,17) -62.0681 -DE/DX = 0.0 ! ! D51 D(10,7,16,19) 61.0057 -DE/DX = 0.0 ! ! D52 D(10,7,16,23) -179.098 -DE/DX = 0.0 ! ! D53 D(1,9,10,7) 0.0 -DE/DX = 0.0 ! ! D54 D(1,9,10,12) -120.573 -DE/DX = 0.0 ! ! D55 D(1,9,10,13) 120.8797 -DE/DX = 0.0 ! ! D56 D(11,9,10,7) -120.8796 -DE/DX = 0.0 ! ! D57 D(11,9,10,12) 118.5473 -DE/DX = 0.0 ! ! D58 D(11,9,10,13) 0.0 -DE/DX = 0.0 ! ! D59 D(14,9,10,7) 120.5731 -DE/DX = 0.0 ! ! D60 D(14,9,10,12) 0.0 -DE/DX = 0.0 ! ! D61 D(14,9,10,13) -118.5472 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 99.5655 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -139.4516 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -21.4783 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -99.5654 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 139.4517 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 21.4784 -DE/DX = 0.0 ! ! D68 D(7,16,17,1) 0.0001 -DE/DX = 0.0 ! ! D69 D(7,16,17,20) 121.4962 -DE/DX = 0.0 ! ! D70 D(7,16,17,22) -122.4586 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) -121.496 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0001 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 116.0453 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) 122.4587 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -116.0451 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0001 -DE/DX = 0.0 ! ! D77 D(7,16,23,15) 106.8077 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -12.8639 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -132.1256 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) -106.8078 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 12.8637 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 132.1254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RB3LYP|6-31G(d)|C9H12O2|JJB215|28- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.7331202549,-1.2945551467,0.1 156137908|H,-0.714155742,-2.38780435,0.1496406052|C,-0.6277201902,-0.6 694154657,1.4872101744|H,-0.5579516047,-1.2778317627,2.3848568336|C,-0 .6277151719,0.6693333398,1.4872503901|H,-0.5579420422,1.2776951512,2.3 849336257|C,-0.7331106586,1.2945562287,0.1156916131|H,-0.7141381311,2. 3878032517,0.1497840426|C,-2.039187701,-0.777964174,-0.5569995076|C,-2 .0391821515,0.7780153039,-0.5569523903|H,-2.1041429045,-1.1684730887,- 1.5805608694|H,-2.9038582061,1.1697491265,-0.0128791996|H,-2.104135149 8,1.1685867307,-1.5804900387|H,-2.9038668965,-1.1697247957,-0.01295060 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4511,0.00001184,-0.00004400|||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 10 minutes 15.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 13:54:42 2017.