Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10280. 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 14-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoTSDFT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.61584 0.21994 0. C 0.60499 -0.40594 0.64155 C 0.7003 0.11249 2.10355 C 0.7003 1.66696 2.10355 C 0.60499 2.18538 0.64154 C -0.61584 1.55949 0. H -1.42086 -0.38607 -0.40745 H 0.58082 -1.49949 0.61911 H -0.14668 -0.27871 2.67592 H -0.14668 2.05817 2.67591 H 0.58081 3.27894 0.61909 H -1.42087 2.1655 -0.40745 C 1.831 0.1123 -0.15517 C 4.25865 0.8931 0.28533 C 1.83099 1.66714 -0.15517 H 1.80503 -0.29587 -1.17018 H 5.05773 0.8931 1.04495 H 4.74785 0.8931 -0.69631 H 1.80503 2.0753 -1.17018 O 3.08835 -0.25527 0.41329 O 3.08834 2.03471 0.41329 H 1.60907 2.06671 2.56505 H 1.60907 -0.28725 2.56506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 estimate D2E/DX2 ! ! R2 R(1,6) 1.3396 estimate D2E/DX2 ! ! R3 R(1,7) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.5541 estimate D2E/DX2 ! ! R5 R(2,8) 1.0941 estimate D2E/DX2 ! ! R6 R(2,13) 1.5513 estimate D2E/DX2 ! ! R7 R(3,4) 1.5545 estimate D2E/DX2 ! ! R8 R(3,9) 1.0945 estimate D2E/DX2 ! ! R9 R(3,23) 1.0948 estimate D2E/DX2 ! ! R10 R(4,5) 1.5541 estimate D2E/DX2 ! ! R11 R(4,10) 1.0945 estimate D2E/DX2 ! ! R12 R(4,22) 1.0948 estimate D2E/DX2 ! ! R13 R(5,6) 1.5145 estimate D2E/DX2 ! ! R14 R(5,11) 1.0941 estimate D2E/DX2 ! ! R15 R(5,15) 1.5513 estimate D2E/DX2 ! ! R16 R(6,12) 1.0869 estimate D2E/DX2 ! ! R17 R(13,15) 1.5548 estimate D2E/DX2 ! ! R18 R(13,16) 1.0943 estimate D2E/DX2 ! ! R19 R(13,20) 1.428 estimate D2E/DX2 ! ! R20 R(14,17) 1.1025 estimate D2E/DX2 ! ! R21 R(14,18) 1.0968 estimate D2E/DX2 ! ! R22 R(14,20) 1.6446 estimate D2E/DX2 ! ! R23 R(14,21) 1.6399 estimate D2E/DX2 ! ! R24 R(15,19) 1.0943 estimate D2E/DX2 ! ! R25 R(15,21) 1.428 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.4097 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.697 estimate D2E/DX2 ! ! A3 A(6,1,7) 123.8874 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.0636 estimate D2E/DX2 ! ! A5 A(1,2,8) 112.7412 estimate D2E/DX2 ! ! A6 A(1,2,13) 106.3473 estimate D2E/DX2 ! ! A7 A(3,2,8) 110.7372 estimate D2E/DX2 ! ! A8 A(3,2,13) 108.8588 estimate D2E/DX2 ! ! A9 A(8,2,13) 109.9286 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4862 estimate D2E/DX2 ! ! A11 A(2,3,9) 108.9809 estimate D2E/DX2 ! ! A12 A(2,3,23) 109.0054 estimate D2E/DX2 ! ! A13 A(4,3,9) 110.9416 estimate D2E/DX2 ! ! A14 A(4,3,23) 111.4152 estimate D2E/DX2 ! ! A15 A(9,3,23) 106.9405 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.4862 estimate D2E/DX2 ! ! A17 A(3,4,10) 110.9415 estimate D2E/DX2 ! ! A18 A(3,4,22) 111.4152 estimate D2E/DX2 ! ! A19 A(5,4,10) 108.9808 estimate D2E/DX2 ! ! A20 A(5,4,22) 109.0054 estimate D2E/DX2 ! ! A21 A(10,4,22) 106.9406 estimate D2E/DX2 ! ! A22 A(4,5,6) 108.0636 estimate D2E/DX2 ! ! A23 A(4,5,11) 110.7372 estimate D2E/DX2 ! ! A24 A(4,5,15) 108.8588 estimate D2E/DX2 ! ! A25 A(6,5,11) 112.7411 estimate D2E/DX2 ! ! A26 A(6,5,15) 106.3473 estimate D2E/DX2 ! ! A27 A(11,5,15) 109.9287 estimate D2E/DX2 ! ! A28 A(1,6,5) 114.4097 estimate D2E/DX2 ! ! A29 A(1,6,12) 123.8873 estimate D2E/DX2 ! ! A30 A(5,6,12) 121.697 estimate D2E/DX2 ! ! A31 A(2,13,15) 109.5163 estimate D2E/DX2 ! ! A32 A(2,13,16) 109.4518 estimate D2E/DX2 ! ! A33 A(2,13,20) 113.9187 estimate D2E/DX2 ! ! A34 A(15,13,16) 111.9001 estimate D2E/DX2 ! ! A35 A(15,13,20) 104.9161 estimate D2E/DX2 ! ! A36 A(16,13,20) 107.1044 estimate D2E/DX2 ! ! A37 A(17,14,18) 107.06 estimate D2E/DX2 ! ! A38 A(17,14,20) 117.5257 estimate D2E/DX2 ! ! A39 A(17,14,21) 117.6115 estimate D2E/DX2 ! ! A40 A(18,14,20) 112.7701 estimate D2E/DX2 ! ! A41 A(18,14,21) 112.8392 estimate D2E/DX2 ! ! A42 A(20,14,21) 88.4068 estimate D2E/DX2 ! ! A43 A(5,15,13) 109.5164 estimate D2E/DX2 ! ! A44 A(5,15,19) 109.4518 estimate D2E/DX2 ! ! A45 A(5,15,21) 113.9187 estimate D2E/DX2 ! ! A46 A(13,15,19) 111.9001 estimate D2E/DX2 ! ! A47 A(13,15,21) 104.9161 estimate D2E/DX2 ! ! A48 A(19,15,21) 107.1044 estimate D2E/DX2 ! ! A49 A(13,20,14) 114.5731 estimate D2E/DX2 ! ! A50 A(14,21,15) 114.7152 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 57.7694 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.5103 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -58.9732 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -121.3752 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 1.3452 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 121.8822 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -179.1232 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 179.1232 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -54.7953 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 66.7141 estimate D2E/DX2 ! ! D13 D(1,2,3,23) -176.9031 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -178.7309 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -57.2215 estimate D2E/DX2 ! ! D16 D(8,2,3,23) 59.1614 estimate D2E/DX2 ! ! D17 D(13,2,3,4) 60.3078 estimate D2E/DX2 ! ! D18 D(13,2,3,9) -178.1828 estimate D2E/DX2 ! ! D19 D(13,2,3,23) -61.8 estimate D2E/DX2 ! ! D20 D(1,2,13,15) 55.8831 estimate D2E/DX2 ! ! D21 D(1,2,13,16) -67.1318 estimate D2E/DX2 ! ! D22 D(1,2,13,20) 173.0095 estimate D2E/DX2 ! ! D23 D(3,2,13,15) -60.3264 estimate D2E/DX2 ! ! D24 D(3,2,13,16) 176.6586 estimate D2E/DX2 ! ! D25 D(3,2,13,20) 56.7999 estimate D2E/DX2 ! ! D26 D(8,2,13,15) 178.2176 estimate D2E/DX2 ! ! D27 D(8,2,13,16) 55.2026 estimate D2E/DX2 ! ! D28 D(8,2,13,20) -64.656 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 120.3201 estimate D2E/DX2 ! ! D31 D(2,3,4,22) -120.6532 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -120.3201 estimate D2E/DX2 ! ! D33 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D34 D(9,3,4,22) 119.0267 estimate D2E/DX2 ! ! D35 D(23,3,4,5) 120.6532 estimate D2E/DX2 ! ! D36 D(23,3,4,10) -119.0267 estimate D2E/DX2 ! ! D37 D(23,3,4,22) 0.0001 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 54.7952 estimate D2E/DX2 ! ! D39 D(3,4,5,11) 178.7308 estimate D2E/DX2 ! ! D40 D(3,4,5,15) -60.3078 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -66.7141 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 57.2214 estimate D2E/DX2 ! ! D43 D(10,4,5,15) 178.1828 estimate D2E/DX2 ! ! D44 D(22,4,5,6) 176.903 estimate D2E/DX2 ! ! D45 D(22,4,5,11) -59.1615 estimate D2E/DX2 ! ! D46 D(22,4,5,15) 61.8 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -57.7694 estimate D2E/DX2 ! ! D48 D(4,5,6,12) 121.3752 estimate D2E/DX2 ! ! D49 D(11,5,6,1) 179.5103 estimate D2E/DX2 ! ! D50 D(11,5,6,12) -1.3451 estimate D2E/DX2 ! ! D51 D(15,5,6,1) 58.9732 estimate D2E/DX2 ! ! D52 D(15,5,6,12) -121.8822 estimate D2E/DX2 ! ! D53 D(4,5,15,13) 60.3266 estimate D2E/DX2 ! ! D54 D(4,5,15,19) -176.6584 estimate D2E/DX2 ! ! D55 D(4,5,15,21) -56.7998 estimate D2E/DX2 ! ! D56 D(6,5,15,13) -55.883 estimate D2E/DX2 ! ! D57 D(6,5,15,19) 67.132 estimate D2E/DX2 ! ! D58 D(6,5,15,21) -173.0093 estimate D2E/DX2 ! ! D59 D(11,5,15,13) -178.2174 estimate D2E/DX2 ! ! D60 D(11,5,15,19) -55.2025 estimate D2E/DX2 ! ! D61 D(11,5,15,21) 64.6562 estimate D2E/DX2 ! ! D62 D(2,13,15,5) -0.0001 estimate D2E/DX2 ! ! D63 D(2,13,15,19) -121.5525 estimate D2E/DX2 ! ! D64 D(2,13,15,21) 122.6542 estimate D2E/DX2 ! ! D65 D(16,13,15,5) 121.5522 estimate D2E/DX2 ! ! D66 D(16,13,15,19) -0.0002 estimate D2E/DX2 ! ! D67 D(16,13,15,21) -115.7935 estimate D2E/DX2 ! ! D68 D(20,13,15,5) -122.6545 estimate D2E/DX2 ! ! D69 D(20,13,15,19) 115.7932 estimate D2E/DX2 ! ! D70 D(20,13,15,21) -0.0002 estimate D2E/DX2 ! ! D71 D(2,13,20,14) -143.3558 estimate D2E/DX2 ! ! D72 D(15,13,20,14) -23.5969 estimate D2E/DX2 ! ! D73 D(16,13,20,14) 95.47 estimate D2E/DX2 ! ! D74 D(17,14,20,13) 153.2616 estimate D2E/DX2 ! ! D75 D(18,14,20,13) -81.4616 estimate D2E/DX2 ! ! D76 D(21,14,20,13) 32.7082 estimate D2E/DX2 ! ! D77 D(17,14,21,15) -153.2276 estimate D2E/DX2 ! ! D78 D(18,14,21,15) 81.3547 estimate D2E/DX2 ! ! D79 D(20,14,21,15) -32.7502 estimate D2E/DX2 ! ! D80 D(5,15,21,14) 143.4566 estimate D2E/DX2 ! ! D81 D(13,15,21,14) 23.6976 estimate D2E/DX2 ! ! D82 D(19,15,21,14) -95.3692 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 -0.615836 0.219941 0.000000 2 6 0 0.604989 -0.405938 0.641547 3 6 0 0.700299 0.112491 2.103551 4 6 0 0.700298 1.666960 2.103546 5 6 0 0.604987 2.185379 0.641539 6 6 0 -0.615837 1.559494 -0.000004 7 1 0 -1.420865 -0.386070 -0.407445 8 1 0 0.580816 -1.499495 0.619105 9 1 0 -0.146676 -0.278713 2.675921 10 1 0 -0.146678 2.058166 2.675913 11 1 0 0.580811 3.278937 0.619090 12 1 0 -1.420868 2.165501 -0.407454 13 6 0 1.830995 0.112299 -0.155167 14 6 0 4.258647 0.893100 0.285335 15 6 0 1.830994 1.667139 -0.155170 16 1 0 1.805031 -0.295871 -1.170177 17 1 0 5.057727 0.893102 1.044951 18 1 0 4.747854 0.893100 -0.696306 19 1 0 1.805033 2.075304 -1.170183 20 8 0 3.088346 -0.255272 0.413291 21 8 0 3.088343 2.034714 0.413290 22 1 0 1.609066 2.066709 2.565053 23 1 0 1.609068 -0.287254 2.565062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514503 0.000000 3 C 2.483683 1.554126 0.000000 4 C 2.872452 2.538391 1.554469 0.000000 5 C 2.401026 2.591317 2.538391 1.554126 0.000000 6 C 1.339553 2.401026 2.872451 2.483683 1.514503 7 H 1.086891 2.281417 3.324605 3.875479 3.437556 8 H 2.184428 1.094054 2.194620 3.499183 3.685022 9 H 2.762122 2.172525 1.094539 2.197867 3.282599 10 H 3.280197 3.282599 2.197867 1.094538 2.172524 11 H 3.342558 3.685023 3.499183 2.194620 1.094056 12 H 2.144598 3.437557 3.875480 3.324607 2.281418 13 C 2.454108 1.551262 2.525922 2.966013 2.536828 14 C 4.929010 3.894047 4.071499 4.070209 3.891799 15 C 2.847005 2.536828 2.966011 2.525920 1.551261 16 H 2.737878 2.175904 3.479150 3.973714 3.298336 17 H 5.808130 4.655868 4.551611 4.550457 4.653988 18 H 5.450427 4.543201 4.983096 4.982042 4.541273 19 H 3.266850 3.298338 3.973714 3.479150 2.175905 20 O 3.757340 2.498372 2.948728 3.500673 3.489405 21 O 4.145498 3.489403 3.500668 2.948723 2.498370 22 H 3.865260 3.289685 2.204044 1.094827 2.173054 23 H 3.433218 2.173056 1.094829 2.204045 3.289686 6 7 8 9 10 6 C 0.000000 7 H 2.144597 0.000000 8 H 3.342557 2.510029 0.000000 9 H 3.280197 3.337998 2.500009 0.000000 10 H 2.762122 4.135812 4.173327 2.336879 0.000000 11 H 2.184429 4.300321 4.778432 4.173328 2.500009 12 H 1.086892 2.551571 4.300321 4.135813 3.337998 13 C 2.847005 3.299486 2.181817 3.475505 3.963913 14 C 4.928092 5.862856 4.400267 5.147321 5.145788 15 C 2.454108 3.854075 3.491421 3.963912 3.475503 16 H 3.266846 3.316067 2.479706 4.312995 4.913559 17 H 5.807351 6.761500 5.093976 5.578442 5.577028 18 H 5.449596 6.306569 4.981869 6.058175 6.056871 19 H 2.737881 4.128747 4.180843 4.913561 4.312995 20 O 4.145499 4.585161 2.806805 3.947836 4.575679 21 O 3.757339 5.183315 4.338281 4.575674 3.947832 22 H 3.433217 4.902280 4.190683 2.931881 1.759261 23 H 3.865261 4.245710 2.512684 1.759261 2.931881 11 12 13 14 15 11 H 0.000000 12 H 2.510030 0.000000 13 C 3.491422 3.854076 0.000000 14 C 4.396600 5.861386 2.587892 0.000000 15 C 2.181818 3.299488 1.554840 2.585861 0.000000 16 H 4.180842 4.128743 1.094314 3.090695 2.210050 17 H 5.090809 6.760227 3.530118 1.102517 3.528629 18 H 4.978628 6.305202 3.067661 1.096787 3.065948 19 H 2.479708 3.316071 2.210050 3.088100 1.094314 20 O 4.338285 5.183317 1.428000 1.644608 2.366378 21 O 2.806806 4.585162 2.366378 1.639898 1.428000 22 H 2.512683 4.245711 3.356869 3.687106 2.758355 23 H 4.190685 4.902282 2.758358 3.689263 3.356868 16 17 18 19 20 16 H 0.000000 17 H 4.111018 0.000000 18 H 3.209114 1.768614 0.000000 19 H 2.371175 4.109067 3.206612 0.000000 20 O 2.038607 2.365632 2.303026 3.096105 0.000000 21 O 3.096108 2.362360 2.299666 2.038607 2.289986 22 H 4.424040 3.947318 4.676089 3.740383 3.494273 23 H 3.740386 3.949332 4.677791 4.424041 2.611399 21 22 23 21 O 0.000000 22 H 2.611392 0.000000 23 H 3.494269 2.353963 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.993866 0.668837 -0.830750 2 6 0 0.857869 1.295433 -0.049334 3 6 0 0.935760 0.776913 1.413669 4 6 0 0.934751 -0.777556 1.413621 5 6 0 0.856187 -1.295884 -0.049414 6 6 0 1.992996 -0.670715 -0.830791 7 1 0 2.745464 1.274374 -1.330508 8 1 0 0.879929 2.388977 -0.074447 9 1 0 1.844725 1.167514 1.881887 10 1 0 1.843208 -1.169365 1.881814 11 1 0 0.876829 -2.389454 -0.074594 12 1 0 2.743809 -1.277196 -1.330587 13 6 0 -0.454077 0.778066 -0.695509 14 6 0 -2.813120 -0.001223 0.028930 15 6 0 -0.455086 -0.776774 -0.695555 16 1 0 -0.548046 1.186325 -1.706457 17 1 0 -3.516776 -0.000791 0.877701 18 1 0 -3.414965 -0.000806 -0.887980 19 1 0 -0.549589 -1.184850 -1.706528 20 8 0 -1.635153 1.146384 0.017642 21 8 0 -1.636638 -1.143601 0.017578 22 1 0 0.086668 -1.176770 1.979333 23 1 0 0.088196 1.177193 1.979407 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0426968 1.0749258 0.9850104 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 661.2691875061 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= 7.31D-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) = -500.515763727 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0103 ********************************************************************** 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 -- -19.14327 -19.14285 -10.31338 -10.22806 -10.22778 Alpha occ. eigenvalues -- -10.18880 -10.18873 -10.18220 -10.18136 -10.17245 Alpha occ. eigenvalues -- -10.17226 -1.01707 -0.94402 -0.85264 -0.74037 Alpha occ. eigenvalues -- -0.73464 -0.73198 -0.66153 -0.59617 -0.58799 Alpha occ. eigenvalues -- -0.57008 -0.51708 -0.48559 -0.47663 -0.46196 Alpha occ. eigenvalues -- -0.45878 -0.43912 -0.42420 -0.39575 -0.38951 Alpha occ. eigenvalues -- -0.38858 -0.37592 -0.37108 -0.33376 -0.31867 Alpha occ. eigenvalues -- -0.29789 -0.28625 -0.28359 -0.26432 -0.24213 Alpha occ. eigenvalues -- -0.23887 Alpha virt. eigenvalues -- -0.00597 0.03016 0.06589 0.09154 0.11289 Alpha virt. eigenvalues -- 0.12251 0.13812 0.14907 0.15104 0.15721 Alpha virt. eigenvalues -- 0.16551 0.17540 0.18520 0.18726 0.21193 Alpha virt. eigenvalues -- 0.21323 0.22624 0.23527 0.23622 0.25245 Alpha virt. eigenvalues -- 0.25674 0.28327 0.31476 0.35429 0.39909 Alpha virt. eigenvalues -- 0.43373 0.48438 0.49992 0.51767 0.52055 Alpha virt. eigenvalues -- 0.53219 0.55975 0.56419 0.59341 0.60289 Alpha virt. eigenvalues -- 0.60605 0.61929 0.63331 0.64270 0.67293 Alpha virt. eigenvalues -- 0.68087 0.68737 0.69196 0.71886 0.72456 Alpha virt. eigenvalues -- 0.76755 0.81218 0.81846 0.83578 0.83799 Alpha virt. eigenvalues -- 0.85172 0.85318 0.86071 0.86575 0.86780 Alpha virt. eigenvalues -- 0.87359 0.89095 0.89649 0.91051 0.92265 Alpha virt. eigenvalues -- 0.93709 0.94309 0.96988 0.98304 1.03705 Alpha virt. eigenvalues -- 1.08633 1.12961 1.13914 1.14951 1.19955 Alpha virt. eigenvalues -- 1.20352 1.20386 1.22249 1.31827 1.34615 Alpha virt. eigenvalues -- 1.36282 1.41124 1.47283 1.49491 1.53148 Alpha virt. eigenvalues -- 1.55036 1.58090 1.63754 1.63960 1.66032 Alpha virt. eigenvalues -- 1.69879 1.69899 1.71473 1.73062 1.75796 Alpha virt. eigenvalues -- 1.79551 1.80928 1.81896 1.86958 1.87100 Alpha virt. eigenvalues -- 1.89262 1.90081 1.90231 1.95201 1.97606 Alpha virt. eigenvalues -- 1.99537 2.02346 2.04745 2.05650 2.08150 Alpha virt. eigenvalues -- 2.08313 2.12163 2.13931 2.14172 2.22037 Alpha virt. eigenvalues -- 2.22210 2.26350 2.26741 2.30490 2.34815 Alpha virt. eigenvalues -- 2.37125 2.37826 2.40387 2.43569 2.46646 Alpha virt. eigenvalues -- 2.47585 2.49800 2.53772 2.55301 2.57991 Alpha virt. eigenvalues -- 2.64359 2.68787 2.71167 2.73167 2.73981 Alpha virt. eigenvalues -- 2.77724 2.83518 2.85733 2.90365 2.93057 Alpha virt. eigenvalues -- 2.98490 3.16706 3.85978 4.17825 4.18900 Alpha virt. eigenvalues -- 4.23890 4.26856 4.35742 4.42403 4.54460 Alpha virt. eigenvalues -- 4.56939 4.71586 5.02721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.969708 0.355729 -0.025533 -0.033427 -0.048649 0.649967 2 C 0.355729 5.062470 0.345117 -0.039003 -0.000121 -0.048648 3 C -0.025533 0.345117 5.066562 0.362748 -0.038989 -0.033436 4 C -0.033427 -0.039003 0.362748 5.066537 0.345242 -0.025567 5 C -0.048649 -0.000121 -0.038989 0.345242 5.061751 0.355934 6 C 0.649967 -0.048648 -0.033436 -0.025567 0.355934 4.969664 7 H 0.367199 -0.043126 0.003638 -0.000258 0.005535 -0.047408 8 H -0.036575 0.368842 -0.040442 0.005054 0.000130 0.006737 9 H -0.004457 -0.033379 0.366139 -0.031909 0.001354 0.002259 10 H 0.002259 0.001352 -0.031897 0.366159 -0.033364 -0.004461 11 H 0.006736 0.000134 0.005052 -0.040450 0.368776 -0.036548 12 H -0.047396 0.005535 -0.000258 0.003638 -0.043135 0.367214 13 C -0.035334 0.345793 -0.027106 -0.026916 -0.025113 -0.018779 14 C -0.000150 0.003663 0.000253 0.000252 0.003672 -0.000149 15 C -0.018771 -0.025063 -0.026937 -0.027173 0.346035 -0.035385 16 H 0.003549 -0.067798 0.006855 0.000185 0.003695 0.001629 17 H 0.000000 0.000020 0.000001 0.000001 0.000020 0.000000 18 H 0.000011 -0.000249 0.000025 0.000025 -0.000251 0.000011 19 H 0.001629 0.003685 0.000185 0.006848 -0.067646 0.003538 20 O 0.001954 -0.039322 -0.001094 0.001054 -0.000472 0.000839 21 O 0.000841 -0.000484 0.001054 -0.001109 -0.039251 0.001950 22 H 0.000995 0.000457 -0.028467 0.363067 -0.031628 0.004892 23 H 0.004895 -0.031645 0.363062 -0.028460 0.000456 0.000994 7 8 9 10 11 12 1 C 0.367199 -0.036575 -0.004457 0.002259 0.006736 -0.047396 2 C -0.043126 0.368842 -0.033379 0.001352 0.000134 0.005535 3 C 0.003638 -0.040442 0.366139 -0.031897 0.005052 -0.000258 4 C -0.000258 0.005054 -0.031909 0.366159 -0.040450 0.003638 5 C 0.005535 0.000130 0.001354 -0.033364 0.368776 -0.043135 6 C -0.047408 0.006737 0.002259 -0.004461 -0.036548 0.367214 7 H 0.593584 -0.005861 0.000491 -0.000013 -0.000130 -0.006545 8 H -0.005861 0.615031 -0.002674 -0.000153 0.000003 -0.000130 9 H 0.000491 -0.002674 0.608404 -0.011169 -0.000153 -0.000013 10 H -0.000013 -0.000153 -0.011169 0.608343 -0.002674 0.000491 11 H -0.000130 0.000003 -0.000153 -0.002674 0.615081 -0.005864 12 H -0.006545 -0.000130 -0.000013 0.000491 -0.005864 0.593570 13 C 0.002420 -0.036914 0.004915 0.000175 0.005576 0.000047 14 C 0.000001 -0.000207 0.000006 0.000006 -0.000208 0.000001 15 C 0.000048 0.005582 0.000175 0.004913 -0.036909 0.002419 16 H 0.000389 -0.005875 -0.000142 0.000012 -0.000198 -0.000002 17 H 0.000000 0.000005 -0.000001 -0.000001 0.000005 0.000000 18 H 0.000000 -0.000003 0.000000 0.000000 -0.000003 0.000000 19 H -0.000002 -0.000198 0.000012 -0.000143 -0.005869 0.000390 20 O -0.000043 0.000597 0.000248 -0.000002 -0.000085 0.000002 21 O 0.000002 -0.000085 -0.000002 0.000247 0.000608 -0.000043 22 H 0.000017 -0.000138 0.004242 -0.037441 -0.001348 -0.000173 23 H -0.000173 -0.001353 -0.037433 0.004241 -0.000138 0.000017 13 14 15 16 17 18 1 C -0.035334 -0.000150 -0.018771 0.003549 0.000000 0.000011 2 C 0.345793 0.003663 -0.025063 -0.067798 0.000020 -0.000249 3 C -0.027106 0.000253 -0.026937 0.006855 0.000001 0.000025 4 C -0.026916 0.000252 -0.027173 0.000185 0.000001 0.000025 5 C -0.025113 0.003672 0.346035 0.003695 0.000020 -0.000251 6 C -0.018779 -0.000149 -0.035385 0.001629 0.000000 0.000011 7 H 0.002420 0.000001 0.000048 0.000389 0.000000 0.000000 8 H -0.036914 -0.000207 0.005582 -0.005875 0.000005 -0.000003 9 H 0.004915 0.000006 0.000175 -0.000142 -0.000001 0.000000 10 H 0.000175 0.000006 0.004913 0.000012 -0.000001 0.000000 11 H 0.005576 -0.000208 -0.036909 -0.000198 0.000005 -0.000003 12 H 0.000047 0.000001 0.002419 -0.000002 0.000000 0.000000 13 C 4.902590 -0.032145 0.277177 0.370718 0.002011 -0.002515 14 C -0.032145 4.792616 -0.032378 0.000856 0.357996 0.334851 15 C 0.277177 -0.032378 4.902995 -0.047703 0.002033 -0.002528 16 H 0.370718 0.000856 -0.047703 0.664010 -0.000219 0.002027 17 H 0.002011 0.357996 0.002033 -0.000219 0.539633 -0.065302 18 H -0.002515 0.334851 -0.002528 0.002027 -0.065302 0.607471 19 H -0.047636 0.000848 0.370683 -0.005573 -0.000222 0.002051 20 O 0.215996 0.219323 -0.034392 -0.047741 -0.013250 -0.022970 21 O -0.034373 0.220265 0.215961 0.002134 -0.013424 -0.023149 22 H 0.002099 -0.000157 -0.009938 -0.000015 -0.000094 0.000030 23 H -0.009925 -0.000158 0.002097 0.000423 -0.000093 0.000030 19 20 21 22 23 1 C 0.001629 0.001954 0.000841 0.000995 0.004895 2 C 0.003685 -0.039322 -0.000484 0.000457 -0.031645 3 C 0.000185 -0.001094 0.001054 -0.028467 0.363062 4 C 0.006848 0.001054 -0.001109 0.363067 -0.028460 5 C -0.067646 -0.000472 -0.039251 -0.031628 0.000456 6 C 0.003538 0.000839 0.001950 0.004892 0.000994 7 H -0.000002 -0.000043 0.000002 0.000017 -0.000173 8 H -0.000198 0.000597 -0.000085 -0.000138 -0.001353 9 H 0.000012 0.000248 -0.000002 0.004242 -0.037433 10 H -0.000143 -0.000002 0.000247 -0.037441 0.004241 11 H -0.005869 -0.000085 0.000608 -0.001348 -0.000138 12 H 0.000390 0.000002 -0.000043 -0.000173 0.000017 13 C -0.047636 0.215996 -0.034373 0.002099 -0.009925 14 C 0.000848 0.219323 0.220265 -0.000157 -0.000158 15 C 0.370683 -0.034392 0.215961 -0.009938 0.002097 16 H -0.005573 -0.047741 0.002134 -0.000015 0.000423 17 H -0.000222 -0.013250 -0.013424 -0.000094 -0.000093 18 H 0.002051 -0.022970 -0.023149 0.000030 0.000030 19 H 0.663669 0.002125 -0.047714 0.000421 -0.000015 20 O 0.002125 8.305179 -0.065071 0.000013 0.011745 21 O -0.047714 -0.065071 8.304190 0.011714 0.000014 22 H 0.000421 0.000013 0.011714 0.573458 -0.008054 23 H -0.000015 0.011745 0.000014 -0.008054 0.573364 Mulliken charges: 1 1 C -0.115182 2 C -0.163960 3 C -0.266530 4 C -0.266538 5 C -0.163979 6 C -0.115250 7 H 0.130234 8 H 0.128628 9 H 0.133089 10 H 0.133118 11 H 0.128607 12 H 0.130235 13 C 0.167241 14 C 0.130943 15 C 0.167060 16 H 0.118783 17 H 0.190880 18 H 0.170439 19 H 0.118933 20 O -0.534631 21 O -0.534277 22 H 0.156047 23 H 0.156109 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015053 2 C -0.035333 3 C 0.022668 4 C 0.022627 5 C -0.035372 6 C 0.014986 13 C 0.286024 14 C 0.492262 15 C 0.285993 20 O -0.534631 21 O -0.534277 Electronic spatial extent (au): = 1409.6735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4053 Y= -0.0113 Z= -0.7599 Tot= 0.8613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3796 YY= -67.7078 ZZ= -64.0704 XY= 0.0249 XZ= -0.5497 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0063 YY= -5.3218 ZZ= -1.6845 XY= 0.0249 XZ= -0.5497 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.9877 YYY= -0.0240 ZZZ= 1.2492 XYY= 9.8905 XXY= -0.0397 XXZ= -1.1153 XZZ= -7.5226 YZZ= -0.0024 YYZ= -2.3930 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.6203 YYYY= -451.4192 ZZZZ= -378.4743 XXXY= 0.1142 XXXZ= -23.8442 YYYX= 0.0526 YYYZ= 0.0107 ZZZX= 0.1804 ZZZY= 0.0074 XXYY= -258.9964 XXZZ= -218.1607 YYZZ= -135.7646 XXYZ= 0.0064 YYXZ= -3.7774 ZZXY= 0.0047 N-N= 6.612691875061D+02 E-N=-2.487973708080D+03 KE= 4.953885668361D+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 0.001504978 0.001016462 -0.001310077 2 6 0.006329258 -0.002664768 0.004428972 3 6 0.001088176 0.000114347 0.001271527 4 6 0.001090870 -0.000126662 0.001269519 5 6 0.006382430 0.002711917 0.004427094 6 6 0.001506586 -0.001022789 -0.001331922 7 1 0.000075463 -0.000175931 0.000335710 8 1 -0.000587496 -0.000030011 0.000093425 9 1 -0.000685195 0.000018455 -0.000264568 10 1 -0.000682597 -0.000013709 -0.000267607 11 1 -0.000597252 0.000036634 0.000096799 12 1 0.000081253 0.000180022 0.000338434 13 6 0.021100933 0.009343414 -0.006423280 14 6 -0.138919069 -0.000258441 -0.012702159 15 6 0.020844817 -0.009427390 -0.006554057 16 1 -0.004034544 0.001450980 -0.003505546 17 1 -0.023585309 0.000032367 0.010528309 18 1 -0.012601925 -0.000052271 -0.003377043 19 1 -0.004011171 -0.001445063 -0.003485416 20 8 0.062267365 0.000048725 0.009440103 21 8 0.062579503 0.000260487 0.009660503 22 1 0.000426150 -0.001327135 -0.001328831 23 1 0.000426776 0.001330361 -0.001339889 ------------------------------------------------------------------- Cartesian Forces: Max 0.138919069 RMS 0.020723886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075792015 RMS 0.012804419 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 --- 0.00373 0.00626 0.00940 0.01163 0.01649 Eigenvalues --- 0.01864 0.01937 0.02792 0.03110 0.03463 Eigenvalues --- 0.04161 0.04395 0.04452 0.04872 0.04985 Eigenvalues --- 0.05092 0.05174 0.05557 0.06528 0.07034 Eigenvalues --- 0.07646 0.07761 0.07763 0.07892 0.08425 Eigenvalues --- 0.08517 0.08767 0.08866 0.09427 0.09688 Eigenvalues --- 0.10594 0.10634 0.12102 0.15982 0.15998 Eigenvalues --- 0.16181 0.19081 0.19682 0.20724 0.21401 Eigenvalues --- 0.23225 0.24388 0.25261 0.25594 0.27298 Eigenvalues --- 0.27398 0.28037 0.30209 0.33405 0.34040 Eigenvalues --- 0.34261 0.34261 0.34293 0.34293 0.34319 Eigenvalues --- 0.34319 0.34348 0.34348 0.35174 0.35174 Eigenvalues --- 0.37533 0.40968 0.51416 RFO step: Lambda=-8.59538149D-02 EMin= 3.72898957D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.04417672 RMS(Int)= 0.00116359 Iteration 2 RMS(Cart)= 0.00086203 RMS(Int)= 0.00067924 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00067924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86200 -0.00060 0.00000 -0.00069 -0.00054 2.86146 R2 2.53139 -0.00023 0.00000 0.00006 0.00042 2.53181 R3 2.05393 -0.00008 0.00000 -0.00011 -0.00011 2.05382 R4 2.93687 0.00087 0.00000 0.00049 0.00045 2.93732 R5 2.06746 0.00004 0.00000 0.00005 0.00005 2.06752 R6 2.93146 -0.00522 0.00000 -0.00752 -0.00761 2.92385 R7 2.93752 0.00193 0.00000 0.00038 0.00027 2.93779 R8 2.06838 0.00039 0.00000 0.00051 0.00051 2.06889 R9 2.06893 -0.00070 0.00000 -0.00093 -0.00093 2.06800 R10 2.93687 0.00087 0.00000 0.00049 0.00046 2.93733 R11 2.06838 0.00038 0.00000 0.00051 0.00051 2.06889 R12 2.06892 -0.00069 0.00000 -0.00092 -0.00092 2.06800 R13 2.86200 -0.00061 0.00000 -0.00072 -0.00056 2.86143 R14 2.06747 0.00005 0.00000 0.00006 0.00006 2.06753 R15 2.93146 -0.00527 0.00000 -0.00761 -0.00770 2.92376 R16 2.05393 -0.00009 0.00000 -0.00011 -0.00011 2.05382 R17 2.93822 0.00742 0.00000 0.01370 0.01094 2.94917 R18 2.06795 0.00281 0.00000 0.00374 0.00374 2.07169 R19 2.69853 -0.01444 0.00000 -0.01660 -0.01729 2.68124 R20 2.08346 -0.00984 0.00000 -0.01341 -0.01341 2.07005 R21 2.07263 -0.00260 0.00000 -0.00349 -0.00349 2.06914 R22 3.10786 -0.07566 0.00000 -0.14617 -0.14432 2.96354 R23 3.09896 -0.07579 0.00000 -0.14516 -0.14330 2.95566 R24 2.06795 0.00279 0.00000 0.00372 0.00372 2.07167 R25 2.69853 -0.01436 0.00000 -0.01658 -0.01725 2.68128 A1 1.99683 0.00100 0.00000 0.00193 0.00178 1.99861 A2 2.12401 -0.00078 0.00000 -0.00162 -0.00155 2.12246 A3 2.16224 -0.00022 0.00000 -0.00034 -0.00026 2.16198 A4 1.88607 0.00030 0.00000 0.00167 0.00181 1.88787 A5 1.96771 -0.00051 0.00000 0.00004 0.00018 1.96788 A6 1.85611 0.00030 0.00000 -0.00209 -0.00249 1.85362 A7 1.93273 0.00148 0.00000 0.00199 0.00185 1.93458 A8 1.89994 -0.00223 0.00000 -0.00357 -0.00364 1.89631 A9 1.91862 0.00053 0.00000 0.00164 0.00194 1.92056 A10 1.91089 0.00036 0.00000 0.00158 0.00156 1.91245 A11 1.90207 -0.00013 0.00000 -0.00067 -0.00067 1.90140 A12 1.90250 -0.00033 0.00000 -0.00121 -0.00120 1.90130 A13 1.93630 -0.00090 0.00000 -0.00126 -0.00107 1.93523 A14 1.94456 0.00029 0.00000 -0.00114 -0.00132 1.94324 A15 1.86646 0.00071 0.00000 0.00269 0.00269 1.86915 A16 1.91089 0.00035 0.00000 0.00158 0.00156 1.91245 A17 1.93630 -0.00089 0.00000 -0.00124 -0.00105 1.93525 A18 1.94456 0.00028 0.00000 -0.00115 -0.00133 1.94323 A19 1.90207 -0.00013 0.00000 -0.00070 -0.00069 1.90138 A20 1.90250 -0.00032 0.00000 -0.00119 -0.00117 1.90133 A21 1.86646 0.00070 0.00000 0.00268 0.00268 1.86914 A22 1.88607 0.00031 0.00000 0.00169 0.00183 1.88790 A23 1.93273 0.00147 0.00000 0.00199 0.00185 1.93458 A24 1.89994 -0.00224 0.00000 -0.00360 -0.00366 1.89628 A25 1.96770 -0.00051 0.00000 0.00005 0.00019 1.96789 A26 1.85611 0.00028 0.00000 -0.00216 -0.00256 1.85355 A27 1.91862 0.00054 0.00000 0.00170 0.00200 1.92062 A28 1.99683 0.00099 0.00000 0.00190 0.00176 1.99859 A29 2.16224 -0.00021 0.00000 -0.00031 -0.00024 2.16201 A30 2.12401 -0.00078 0.00000 -0.00162 -0.00155 2.12246 A31 1.91142 0.00006 0.00000 0.00005 0.00051 1.91193 A32 1.91029 0.00430 0.00000 0.00623 0.00613 1.91642 A33 1.98826 -0.01185 0.00000 -0.02807 -0.02674 1.96151 A34 1.95303 -0.00462 0.00000 -0.00758 -0.00775 1.94528 A35 1.83113 0.00947 0.00000 0.01672 0.01489 1.84602 A36 1.86932 0.00243 0.00000 0.01246 0.01274 1.88206 A37 1.86855 0.01993 0.00000 0.04066 0.03952 1.90807 A38 2.05121 -0.03214 0.00000 -0.06343 -0.06385 1.98736 A39 2.05271 -0.03222 0.00000 -0.06369 -0.06412 1.98859 A40 1.96821 -0.01199 0.00000 -0.02219 -0.02258 1.94563 A41 1.96942 -0.01183 0.00000 -0.02187 -0.02227 1.94715 A42 1.54299 0.06961 0.00000 0.13257 0.13616 1.67915 A43 1.91142 0.00014 0.00000 0.00025 0.00071 1.91213 A44 1.91029 0.00429 0.00000 0.00624 0.00614 1.91644 A45 1.98826 -0.01190 0.00000 -0.02818 -0.02685 1.96140 A46 1.95302 -0.00462 0.00000 -0.00758 -0.00774 1.94528 A47 1.83113 0.00942 0.00000 0.01652 0.01470 1.84583 A48 1.86932 0.00247 0.00000 0.01255 0.01282 1.88215 A49 1.99968 -0.04726 0.00000 -0.08759 -0.08712 1.91256 A50 2.00216 -0.04737 0.00000 -0.08802 -0.08754 1.91462 D1 1.00827 -0.00135 0.00000 -0.00456 -0.00455 1.00371 D2 -3.13305 0.00040 0.00000 -0.00082 -0.00080 -3.13384 D3 -1.02928 0.00094 0.00000 -0.00015 0.00006 -1.02922 D4 -2.11840 -0.00124 0.00000 -0.00263 -0.00268 -2.12108 D5 0.02348 0.00051 0.00000 0.00111 0.00107 0.02455 D6 2.12725 0.00105 0.00000 0.00177 0.00193 2.12917 D7 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 D8 -3.12629 0.00012 0.00000 0.00198 0.00192 -3.12437 D9 3.12629 -0.00012 0.00000 -0.00200 -0.00194 3.12435 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95636 0.00167 0.00000 0.00452 0.00443 -0.95193 D12 1.16438 0.00071 0.00000 0.00353 0.00366 1.16804 D13 -3.08754 0.00130 0.00000 0.00570 0.00584 -3.08170 D14 -3.11944 0.00115 0.00000 0.00204 0.00178 -3.11767 D15 -0.99870 0.00019 0.00000 0.00105 0.00101 -0.99770 D16 1.03256 0.00078 0.00000 0.00323 0.00318 1.03574 D17 1.05257 0.00102 0.00000 0.00108 0.00057 1.05313 D18 -3.10988 0.00006 0.00000 0.00009 -0.00020 -3.11008 D19 -1.07861 0.00065 0.00000 0.00226 0.00197 -1.07664 D20 0.97534 -0.00147 0.00000 -0.00112 -0.00097 0.97437 D21 -1.17167 0.00143 0.00000 0.00422 0.00434 -1.16733 D22 3.01959 0.00309 0.00000 0.00242 0.00146 3.02104 D23 -1.05290 -0.00087 0.00000 -0.00020 0.00001 -1.05289 D24 3.08327 0.00203 0.00000 0.00514 0.00533 3.08860 D25 0.99135 0.00369 0.00000 0.00334 0.00244 0.99379 D26 3.11048 -0.00160 0.00000 -0.00141 -0.00117 3.10931 D27 0.96347 0.00130 0.00000 0.00394 0.00415 0.96761 D28 -1.12846 0.00296 0.00000 0.00213 0.00126 -1.12720 D29 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 D30 2.09998 -0.00050 0.00000 -0.00060 -0.00050 2.09948 D31 -2.10580 -0.00001 0.00000 0.00120 0.00131 -2.10449 D32 -2.09998 0.00050 0.00000 0.00062 0.00052 -2.09946 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.07741 0.00048 0.00000 0.00180 0.00181 2.07922 D35 2.10580 0.00002 0.00000 -0.00119 -0.00130 2.10450 D36 -2.07741 -0.00048 0.00000 -0.00181 -0.00181 -2.07922 D37 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D38 0.95636 -0.00167 0.00000 -0.00453 -0.00444 0.95191 D39 3.11944 -0.00115 0.00000 -0.00203 -0.00176 3.11768 D40 -1.05257 -0.00100 0.00000 -0.00101 -0.00050 -1.05307 D41 -1.16438 -0.00071 0.00000 -0.00355 -0.00369 -1.16807 D42 0.99870 -0.00019 0.00000 -0.00105 -0.00100 0.99770 D43 3.10988 -0.00004 0.00000 -0.00003 0.00026 3.11014 D44 3.08754 -0.00130 0.00000 -0.00571 -0.00585 3.08169 D45 -1.03256 -0.00078 0.00000 -0.00321 -0.00316 -1.03573 D46 1.07861 -0.00063 0.00000 -0.00219 -0.00190 1.07671 D47 -1.00827 0.00135 0.00000 0.00458 0.00458 -1.00369 D48 2.11840 0.00124 0.00000 0.00264 0.00270 2.12109 D49 3.13305 -0.00040 0.00000 0.00082 0.00081 3.13385 D50 -0.02348 -0.00051 0.00000 -0.00111 -0.00107 -0.02455 D51 1.02928 -0.00095 0.00000 0.00012 -0.00009 1.02919 D52 -2.12725 -0.00106 0.00000 -0.00181 -0.00197 -2.12921 D53 1.05290 0.00084 0.00000 0.00010 -0.00011 1.05279 D54 -3.08327 -0.00202 0.00000 -0.00510 -0.00528 -3.08855 D55 -0.99134 -0.00368 0.00000 -0.00325 -0.00235 -0.99370 D56 -0.97534 0.00144 0.00000 0.00104 0.00090 -0.97444 D57 1.17167 -0.00142 0.00000 -0.00416 -0.00428 1.16740 D58 -3.01958 -0.00308 0.00000 -0.00231 -0.00135 -3.02093 D59 -3.11048 0.00158 0.00000 0.00133 0.00109 -3.10939 D60 -0.96346 -0.00129 0.00000 -0.00388 -0.00409 -0.96755 D61 1.12846 -0.00295 0.00000 -0.00202 -0.00116 1.12731 D62 0.00000 0.00001 0.00000 0.00005 0.00005 0.00005 D63 -2.12149 -0.00244 0.00000 -0.00299 -0.00307 -2.12456 D64 2.14072 -0.00852 0.00000 -0.02364 -0.02293 2.11779 D65 2.12149 0.00244 0.00000 0.00294 0.00302 2.12451 D66 0.00000 -0.00001 0.00000 -0.00010 -0.00010 -0.00010 D67 -2.02098 -0.00609 0.00000 -0.02075 -0.01996 -2.04094 D68 -2.14072 0.00851 0.00000 0.02360 0.02289 -2.11783 D69 2.02097 0.00605 0.00000 0.02056 0.01977 2.04074 D70 0.00000 -0.00002 0.00000 -0.00009 -0.00009 -0.00009 D71 -2.50203 0.00665 0.00000 0.01818 0.01964 -2.48239 D72 -0.41184 0.00637 0.00000 0.01360 0.01497 -0.39687 D73 1.66627 0.00695 0.00000 0.01918 0.01991 1.68617 D74 2.67492 0.00556 0.00000 0.00523 0.00487 2.67979 D75 -1.42177 -0.00548 0.00000 -0.01328 -0.01289 -1.43466 D76 0.57087 0.01082 0.00000 0.01858 0.02095 0.59182 D77 -2.67433 -0.00563 0.00000 -0.00546 -0.00509 -2.67942 D78 1.41991 0.00551 0.00000 0.01333 0.01295 1.43286 D79 -0.57160 -0.01073 0.00000 -0.01840 -0.02080 -0.59240 D80 2.50379 -0.00664 0.00000 -0.01832 -0.01977 2.48402 D81 0.41360 -0.00639 0.00000 -0.01379 -0.01516 0.39845 D82 -1.66451 -0.00696 0.00000 -0.01931 -0.02003 -1.68454 Item Value Threshold Converged? Maximum Force 0.075792 0.000015 NO RMS Force 0.012804 0.000010 NO Maximum Displacement 0.313259 0.000060 NO RMS Displacement 0.044035 0.000040 NO Predicted change in Energy=-3.916641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589397 0.219841 -0.005399 2 6 0 0.629289 -0.408306 0.637320 3 6 0 0.729309 0.112475 2.098428 4 6 0 0.729224 1.667089 2.098440 5 6 0 0.629122 2.187879 0.637337 6 6 0 -0.589481 1.559617 -0.005401 7 1 0 -1.394668 -0.385948 -0.412542 8 1 0 0.603285 -1.501846 0.614733 9 1 0 -0.116614 -0.277785 2.673512 10 1 0 -0.116734 2.057267 2.673527 11 1 0 0.603009 3.281424 0.614769 12 1 0 -1.394809 2.165329 -0.412541 13 6 0 1.851742 0.109502 -0.157298 14 6 0 4.119712 0.892762 0.297443 15 6 0 1.851545 1.670133 -0.157276 16 1 0 1.828628 -0.291502 -1.177357 17 1 0 4.891957 0.892756 1.074353 18 1 0 4.597092 0.892570 -0.687952 19 1 0 1.828435 2.071159 -1.177315 20 8 0 3.082881 -0.275946 0.433353 21 8 0 3.082618 2.055612 0.433537 22 1 0 1.640138 2.065351 2.555823 23 1 0 1.640265 -0.285704 2.555796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514217 0.000000 3 C 2.485277 1.554365 0.000000 4 C 2.873922 2.540102 1.554614 0.000000 5 C 2.402306 2.596185 2.540104 1.554370 0.000000 6 C 1.339776 2.402334 2.873938 2.485292 1.514205 7 H 1.086833 2.280157 3.326361 3.876971 3.438395 8 H 2.184322 1.094083 2.196193 3.501342 3.689886 9 H 2.765451 2.172437 1.094811 2.197426 3.283539 10 H 3.282710 3.283555 2.197440 1.094809 2.172425 11 H 3.343611 3.689892 3.501348 2.196199 1.094089 12 H 2.144616 3.438427 3.876990 3.326377 2.280142 13 C 2.448348 1.547234 2.519556 2.962174 2.538877 14 C 4.766576 3.740500 3.917553 3.916450 3.738593 15 C 2.843346 2.538740 2.962079 2.519498 1.547188 16 H 2.735288 2.178327 3.478859 3.971853 3.298372 17 H 5.627071 4.478180 4.357201 4.356225 4.476616 18 H 5.274288 4.380877 4.830342 4.829520 4.379384 19 H 3.262925 3.298272 3.971777 3.478809 2.178288 20 O 3.731479 2.465610 2.909063 3.476723 3.483243 21 O 4.128731 3.482993 3.476450 2.908835 2.465497 22 H 3.864789 3.289596 2.202850 1.094339 2.172039 23 H 3.433175 2.172016 1.094336 2.202855 3.289606 6 7 8 9 10 6 C 0.000000 7 H 2.144601 0.000000 8 H 3.343623 2.508453 0.000000 9 H 3.282715 3.341983 2.501030 0.000000 10 H 2.765465 4.138386 4.174248 2.335052 0.000000 11 H 2.184322 4.300663 4.783271 4.174236 2.501015 12 H 1.086832 2.551277 4.300680 4.138395 3.342001 13 C 2.843497 3.293903 2.179707 3.469567 3.960082 14 C 4.765806 5.705047 4.266155 4.996232 4.994929 15 C 2.448242 3.851043 3.495083 3.959974 3.469501 16 H 3.263031 3.314135 2.485555 4.314318 4.912276 17 H 5.626431 6.585407 4.933364 5.386396 5.385204 18 H 5.273648 6.132833 4.835361 5.906623 5.905609 19 H 2.735211 4.124396 4.180765 4.912191 4.314262 20 O 4.128927 4.558079 2.772026 3.905776 4.549703 21 O 3.731352 5.169444 4.339981 4.549430 3.905561 22 H 3.433196 4.902051 4.191395 2.930924 1.760829 23 H 3.864803 4.246398 2.514370 1.760836 2.930941 11 12 13 14 15 11 H 0.000000 12 H 2.508448 0.000000 13 C 3.495213 3.851190 0.000000 14 C 4.263051 5.703810 2.442124 0.000000 15 C 2.179714 3.293812 1.560631 2.440421 0.000000 16 H 4.180868 4.124501 1.096294 2.970956 2.211132 17 H 4.930722 6.584354 3.372441 1.095423 3.371250 18 H 4.832847 6.131773 2.903745 1.094941 2.902456 19 H 2.485554 3.314069 2.211126 2.968750 1.096282 20 O 4.340226 5.169630 1.418852 1.568237 2.377447 21 O 2.771988 4.557986 2.377285 1.564067 1.418871 22 H 2.514391 4.246420 3.351290 3.552961 2.749872 23 H 4.191407 4.902067 2.749871 3.554799 3.351224 16 17 18 19 20 16 H 0.000000 17 H 3.982041 0.000000 18 H 3.050564 1.786803 0.000000 19 H 2.362661 3.980428 3.048607 0.000000 20 O 2.041514 2.247109 2.217112 3.110753 0.000000 21 O 3.110694 2.244234 2.214506 2.041582 2.331558 22 H 4.418927 3.760858 4.543244 3.737888 3.473911 23 H 3.737907 3.762572 4.544564 4.418861 2.566321 21 22 23 21 O 0.000000 22 H 2.566114 0.000000 23 H 3.473634 2.351055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.973229 0.669210 -0.826393 2 6 0 0.835883 1.297920 -0.049205 3 6 0 0.902366 0.776966 1.413750 4 6 0 0.901583 -0.777648 1.413607 5 6 0 0.834600 -1.298264 -0.049450 6 6 0 1.972562 -0.670566 -0.826530 7 1 0 2.727318 1.274623 -1.322408 8 1 0 0.859763 2.391450 -0.074501 9 1 0 1.808414 1.166675 1.888948 10 1 0 1.807229 -1.168377 1.888732 11 1 0 0.857365 -2.391820 -0.074943 12 1 0 2.726031 -1.276654 -1.322661 13 6 0 -0.469287 0.780903 -0.699710 14 6 0 -2.671275 -0.001191 0.009902 15 6 0 -0.469962 -0.779728 -0.699857 16 1 0 -0.562091 1.182054 -1.715744 17 1 0 -3.350167 -0.000886 0.869586 18 1 0 -3.257609 -0.000584 -0.914817 19 1 0 -0.563217 -1.180607 -1.715945 20 8 0 -1.625061 1.166930 0.027140 21 8 0 -1.626083 -1.164628 0.027075 22 1 0 0.048364 -1.175485 1.971568 23 1 0 0.049550 1.175570 1.971775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0277846 1.1154642 1.0153245 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 666.7068477231 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= 7.08D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000028 0.001454 -0.000052 Ang= -0.17 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) = -500.557237023 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0100 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 -0.000024662 0.001026306 -0.000669623 2 6 0.002914032 -0.000688484 0.001811338 3 6 0.000424990 0.000082320 0.001020129 4 6 0.000426180 -0.000091221 0.001020068 5 6 0.002948232 0.000716518 0.001817876 6 6 -0.000028018 -0.001035884 -0.000681847 7 1 -0.000111185 -0.000004013 0.000184725 8 1 -0.000392123 -0.000049104 0.000114269 9 1 -0.000366822 -0.000011469 -0.000307395 10 1 -0.000365902 0.000013670 -0.000308445 11 1 -0.000394940 0.000050670 0.000113140 12 1 -0.000108327 0.000006349 0.000187281 13 6 0.009131423 0.004564305 -0.004392153 14 6 -0.105894070 -0.000413182 -0.002234636 15 6 0.008951055 -0.004627571 -0.004504142 16 1 -0.003406130 0.001434080 -0.002395632 17 1 -0.014169303 0.000008675 0.006408307 18 1 -0.006807880 -0.000047267 -0.002866249 19 1 -0.003374818 -0.001421104 -0.002383541 20 8 0.055032669 0.022993408 0.004841688 21 8 0.055016738 -0.022510711 0.005007633 22 1 0.000297977 -0.001032632 -0.000887707 23 1 0.000300885 0.001036342 -0.000895084 ------------------------------------------------------------------- Cartesian Forces: Max 0.105894070 RMS 0.016582415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062426845 RMS 0.008842336 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.15D-02 DEPred=-3.92D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2472D-01 Trust test= 1.06D+00 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00617 0.00928 0.01164 0.01648 Eigenvalues --- 0.01862 0.01937 0.02811 0.03140 0.03529 Eigenvalues --- 0.04199 0.04403 0.04451 0.04888 0.04988 Eigenvalues --- 0.05099 0.05167 0.05536 0.06531 0.06876 Eigenvalues --- 0.07652 0.07761 0.07771 0.07772 0.08463 Eigenvalues --- 0.08566 0.08782 0.09674 0.09880 0.10117 Eigenvalues --- 0.10252 0.10825 0.11351 0.12100 0.15968 Eigenvalues --- 0.15998 0.16113 0.19068 0.20761 0.22364 Eigenvalues --- 0.24371 0.24643 0.25599 0.27091 0.27298 Eigenvalues --- 0.28044 0.30056 0.30620 0.33494 0.34110 Eigenvalues --- 0.34260 0.34261 0.34293 0.34295 0.34319 Eigenvalues --- 0.34323 0.34348 0.34348 0.35174 0.35175 Eigenvalues --- 0.37682 0.42872 0.51429 RFO step: Lambda=-2.06450938D-02 EMin= 3.69202360D-03 Quartic linear search produced a step of 1.42035. Iteration 1 RMS(Cart)= 0.04968618 RMS(Int)= 0.02335374 Iteration 2 RMS(Cart)= 0.02356416 RMS(Int)= 0.00348127 Iteration 3 RMS(Cart)= 0.00049231 RMS(Int)= 0.00344665 Iteration 4 RMS(Cart)= 0.00000624 RMS(Int)= 0.00344665 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00344665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86146 0.00082 -0.00077 0.00634 0.00640 2.86785 R2 2.53181 0.00019 0.00060 -0.00130 0.00132 2.53313 R3 2.05382 0.00002 -0.00016 0.00039 0.00023 2.05405 R4 2.93732 0.00016 0.00064 -0.00003 0.00037 2.93770 R5 2.06752 0.00006 0.00008 0.00022 0.00030 2.06781 R6 2.92385 -0.00198 -0.01081 0.00676 -0.00450 2.91935 R7 2.93779 -0.00019 0.00039 -0.00242 -0.00275 2.93504 R8 2.06889 0.00013 0.00073 -0.00055 0.00018 2.06908 R9 2.06800 -0.00050 -0.00132 -0.00079 -0.00211 2.06588 R10 2.93733 0.00016 0.00065 0.00000 0.00041 2.93774 R11 2.06889 0.00013 0.00073 -0.00054 0.00018 2.06907 R12 2.06800 -0.00050 -0.00131 -0.00080 -0.00211 2.06589 R13 2.86143 0.00082 -0.00080 0.00636 0.00640 2.86783 R14 2.06753 0.00006 0.00009 0.00021 0.00030 2.06783 R15 2.92376 -0.00201 -0.01093 0.00674 -0.00462 2.91914 R16 2.05382 0.00001 -0.00016 0.00039 0.00023 2.05404 R17 2.94917 -0.00298 0.01554 -0.03974 -0.03934 2.90983 R18 2.07169 0.00178 0.00531 0.00160 0.00692 2.07861 R19 2.68124 -0.00380 -0.02455 0.02513 -0.00267 2.67857 R20 2.07005 -0.00544 -0.01904 -0.00040 -0.01944 2.05061 R21 2.06914 -0.00039 -0.00496 0.00676 0.00181 2.07094 R22 2.96354 -0.06243 -0.20499 -0.20902 -0.40280 2.56074 R23 2.95566 -0.06215 -0.20354 -0.20372 -0.39601 2.55965 R24 2.07167 0.00177 0.00528 0.00162 0.00690 2.07857 R25 2.68128 -0.00375 -0.02450 0.02507 -0.00259 2.67868 A1 1.99861 0.00000 0.00253 -0.00429 -0.00257 1.99604 A2 2.12246 0.00000 -0.00220 0.00443 0.00263 2.12510 A3 2.16198 0.00000 -0.00037 -0.00007 -0.00003 2.16195 A4 1.88787 0.00032 0.00257 -0.00632 -0.00292 1.88496 A5 1.96788 0.00001 0.00025 -0.00019 0.00083 1.96872 A6 1.85362 -0.00033 -0.00354 0.01107 0.00524 1.85886 A7 1.93458 0.00029 0.00263 -0.00297 -0.00120 1.93338 A8 1.89631 -0.00120 -0.00517 -0.00019 -0.00559 1.89071 A9 1.92056 0.00083 0.00276 -0.00091 0.00350 1.92406 A10 1.91245 0.00017 0.00221 -0.00288 -0.00080 1.91166 A11 1.90140 -0.00016 -0.00096 -0.00060 -0.00155 1.89985 A12 1.90130 -0.00010 -0.00170 0.00224 0.00061 1.90191 A13 1.93523 0.00008 -0.00152 0.00173 0.00127 1.93650 A14 1.94324 -0.00048 -0.00187 -0.00086 -0.00372 1.93952 A15 1.86915 0.00049 0.00382 0.00049 0.00429 1.87344 A16 1.91245 0.00017 0.00221 -0.00288 -0.00080 1.91165 A17 1.93525 0.00008 -0.00149 0.00173 0.00130 1.93655 A18 1.94323 -0.00048 -0.00189 -0.00086 -0.00373 1.93950 A19 1.90138 -0.00016 -0.00098 -0.00059 -0.00156 1.89982 A20 1.90133 -0.00009 -0.00167 0.00223 0.00064 1.90196 A21 1.86914 0.00048 0.00380 0.00048 0.00426 1.87340 A22 1.88790 0.00032 0.00260 -0.00635 -0.00292 1.88498 A23 1.93458 0.00028 0.00262 -0.00297 -0.00121 1.93337 A24 1.89628 -0.00121 -0.00520 -0.00017 -0.00560 1.89068 A25 1.96789 0.00002 0.00027 -0.00014 0.00090 1.96879 A26 1.85355 -0.00034 -0.00363 0.01107 0.00515 1.85870 A27 1.92062 0.00084 0.00285 -0.00096 0.00354 1.92416 A28 1.99859 0.00000 0.00250 -0.00430 -0.00261 1.99597 A29 2.16201 0.00000 -0.00033 -0.00007 0.00001 2.16201 A30 2.12246 0.00000 -0.00221 0.00443 0.00263 2.12509 A31 1.91193 0.00092 0.00073 0.00306 0.00633 1.91827 A32 1.91642 0.00121 0.00871 -0.00179 0.00597 1.92239 A33 1.96151 -0.00243 -0.03799 0.04457 0.01313 1.97464 A34 1.94528 -0.00238 -0.01100 -0.00550 -0.01704 1.92824 A35 1.84602 -0.00017 0.02115 -0.05278 -0.04120 1.80482 A36 1.88206 0.00272 0.01810 0.01143 0.03051 1.91258 A37 1.90807 0.01172 0.05613 0.01270 0.06481 1.97288 A38 1.98736 -0.01996 -0.09069 -0.01220 -0.10395 1.88341 A39 1.98859 -0.01999 -0.09107 -0.01171 -0.10382 1.88477 A40 1.94563 -0.00731 -0.03208 0.00260 -0.03156 1.91406 A41 1.94715 -0.00719 -0.03163 0.00309 -0.03058 1.91657 A42 1.67915 0.04390 0.19339 0.00397 0.21093 1.89007 A43 1.91213 0.00097 0.00101 0.00305 0.00658 1.91871 A44 1.91644 0.00121 0.00872 -0.00164 0.00614 1.92258 A45 1.96140 -0.00247 -0.03814 0.04464 0.01303 1.97444 A46 1.94528 -0.00238 -0.01100 -0.00542 -0.01696 1.92832 A47 1.84583 -0.00020 0.02087 -0.05312 -0.04177 1.80406 A48 1.88215 0.00274 0.01821 0.01147 0.03064 1.91279 A49 1.91256 -0.02293 -0.12374 0.04428 -0.07530 1.83725 A50 1.91462 -0.02306 -0.12433 0.04325 -0.07675 1.83787 D1 1.00371 -0.00046 -0.00646 0.01137 0.00494 1.00866 D2 -3.13384 0.00014 -0.00113 0.00297 0.00189 -3.13195 D3 -1.02922 0.00095 0.00009 0.00902 0.01019 -1.01902 D4 -2.12108 -0.00053 -0.00381 0.00706 0.00300 -2.11808 D5 0.02455 0.00008 0.00152 -0.00134 -0.00005 0.02449 D6 2.12917 0.00088 0.00274 0.00471 0.00825 2.13742 D7 -0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 D8 -3.12437 -0.00006 0.00273 -0.00446 -0.00202 -3.12639 D9 3.12435 0.00006 -0.00276 0.00450 0.00203 3.12638 D10 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D11 -0.95193 0.00033 0.00630 -0.01148 -0.00568 -0.95761 D12 1.16804 0.00043 0.00520 -0.01152 -0.00558 1.16246 D13 -3.08170 0.00087 0.00829 -0.01003 -0.00099 -3.08269 D14 -3.11767 -0.00009 0.00252 -0.00499 -0.00396 -3.12163 D15 -0.99770 0.00001 0.00143 -0.00502 -0.00387 -1.00156 D16 1.03574 0.00045 0.00452 -0.00353 0.00073 1.03647 D17 1.05313 -0.00051 0.00080 -0.00188 -0.00394 1.04919 D18 -3.11008 -0.00041 -0.00029 -0.00192 -0.00384 -3.11392 D19 -1.07664 0.00003 0.00280 -0.00043 0.00076 -1.07589 D20 0.97437 -0.00036 -0.00138 -0.00354 -0.00407 0.97030 D21 -1.16733 0.00121 0.00617 0.00248 0.00915 -1.15818 D22 3.02104 -0.00146 0.00207 -0.03989 -0.04322 2.97782 D23 -1.05289 0.00003 0.00001 -0.00183 -0.00063 -1.05352 D24 3.08860 0.00160 0.00756 0.00419 0.01259 3.10119 D25 0.99379 -0.00107 0.00347 -0.03818 -0.03978 0.95400 D26 3.10931 -0.00007 -0.00166 0.00251 0.00224 3.11155 D27 0.96761 0.00150 0.00589 0.00853 0.01546 0.98307 D28 -1.12720 -0.00117 0.00179 -0.03384 -0.03691 -1.16411 D29 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 D30 2.09948 -0.00004 -0.00071 -0.00153 -0.00164 2.09784 D31 -2.10449 0.00031 0.00186 -0.00034 0.00212 -2.10236 D32 -2.09946 0.00004 0.00074 0.00150 0.00164 -2.09782 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.07922 0.00035 0.00257 0.00118 0.00377 2.08298 D35 2.10450 -0.00031 -0.00184 0.00031 -0.00215 2.10235 D36 -2.07922 -0.00035 -0.00257 -0.00120 -0.00379 -2.08301 D37 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 D38 0.95191 -0.00033 -0.00631 0.01152 0.00570 0.95762 D39 3.11768 0.00010 -0.00250 0.00506 0.00406 3.12174 D40 -1.05307 0.00053 -0.00071 0.00192 0.00407 -1.04900 D41 -1.16807 -0.00044 -0.00523 0.01154 0.00558 -1.16249 D42 0.99770 -0.00001 -0.00142 0.00509 0.00393 1.00163 D43 3.11014 0.00042 0.00037 0.00194 0.00394 3.11408 D44 3.08169 -0.00087 -0.00831 0.01006 0.00101 3.08270 D45 -1.03573 -0.00044 -0.00450 0.00361 -0.00064 -1.03637 D46 1.07671 -0.00001 -0.00270 0.00046 -0.00063 1.07608 D47 -1.00369 0.00047 0.00650 -0.01142 -0.00496 -1.00865 D48 2.12109 0.00053 0.00383 -0.00708 -0.00300 2.11809 D49 3.13385 -0.00014 0.00114 -0.00302 -0.00194 3.13191 D50 -0.02455 -0.00008 -0.00152 0.00131 0.00002 -0.02453 D51 1.02919 -0.00095 -0.00013 -0.00905 -0.01026 1.01893 D52 -2.12921 -0.00089 -0.00279 -0.00472 -0.00830 -2.13752 D53 1.05279 -0.00005 -0.00015 0.00178 0.00045 1.05324 D54 -3.08855 -0.00160 -0.00750 -0.00406 -0.01239 -3.10094 D55 -0.99370 0.00109 -0.00334 0.03850 0.04021 -0.95349 D56 -0.97444 0.00034 0.00127 0.00351 0.00394 -0.97051 D57 1.16740 -0.00120 -0.00608 -0.00233 -0.00891 1.15849 D58 -3.02093 0.00148 -0.00192 0.04023 0.04369 -2.97724 D59 -3.10939 0.00005 0.00155 -0.00258 -0.00241 -3.11180 D60 -0.96755 -0.00150 -0.00580 -0.00841 -0.01525 -0.98281 D61 1.12731 0.00119 -0.00165 0.03414 0.03734 1.16465 D62 0.00005 0.00001 0.00007 0.00003 0.00010 0.00015 D63 -2.12456 -0.00060 -0.00436 0.00360 -0.00087 -2.12543 D64 2.11779 -0.00253 -0.03257 0.02376 -0.00515 2.11264 D65 2.12451 0.00060 0.00429 -0.00377 0.00063 2.12514 D66 -0.00010 -0.00002 -0.00014 -0.00020 -0.00033 -0.00044 D67 -2.04094 -0.00194 -0.02835 0.01996 -0.00461 -2.04555 D68 -2.11783 0.00251 0.03251 -0.02382 0.00503 -2.11280 D69 2.04074 0.00190 0.02808 -0.02025 0.00406 2.04481 D70 -0.00009 -0.00003 -0.00012 -0.00009 -0.00022 -0.00031 D71 -2.48239 0.00549 0.02790 -0.00696 0.02861 -2.45378 D72 -0.39687 0.00515 0.02127 -0.01181 0.01746 -0.37941 D73 1.68617 0.00366 0.02828 -0.04031 -0.00937 1.67680 D74 2.67979 0.00266 0.00692 0.01414 0.01941 2.69920 D75 -1.43466 -0.00300 -0.01831 0.02378 0.00656 -1.42811 D76 0.59182 0.00824 0.02976 0.03001 0.07129 0.66310 D77 -2.67942 -0.00268 -0.00723 -0.01372 -0.01934 -2.69876 D78 1.43286 0.00300 0.01839 -0.02414 -0.00676 1.42609 D79 -0.59240 -0.00820 -0.02954 -0.02998 -0.07115 -0.66354 D80 2.48402 -0.00551 -0.02808 0.00621 -0.02954 2.45448 D81 0.39845 -0.00519 -0.02153 0.01123 -0.01829 0.38015 D82 -1.68454 -0.00369 -0.02846 0.03980 0.00870 -1.67584 Item Value Threshold Converged? Maximum Force 0.062427 0.000015 NO RMS Force 0.008842 0.000010 NO Maximum Displacement 0.471101 0.000060 NO RMS Displacement 0.069139 0.000040 NO Predicted change in Energy=-4.726365D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558054 0.219400 -0.010613 2 6 0 0.666546 -0.406212 0.631325 3 6 0 0.760909 0.113433 2.093423 4 6 0 0.760322 1.666591 2.093506 5 6 0 0.665544 2.186317 0.631440 6 6 0 -0.558584 1.559875 -0.010564 7 1 0 -1.363388 -0.386681 -0.417523 8 1 0 0.645041 -1.500009 0.608800 9 1 0 -0.087658 -0.278462 2.663664 10 1 0 -0.088523 2.057837 2.663778 11 1 0 0.643321 3.280108 0.609029 12 1 0 -1.364356 2.165409 -0.417412 13 6 0 1.889840 0.120537 -0.151397 14 6 0 3.903395 0.891349 0.305060 15 6 0 1.889008 1.660353 -0.151327 16 1 0 1.874679 -0.264277 -1.181732 17 1 0 4.643995 0.890718 1.098173 18 1 0 4.347796 0.890354 -0.696687 19 1 0 1.873881 2.045321 -1.181582 20 8 0 3.125781 -0.207524 0.460121 21 8 0 3.124686 1.988648 0.460737 22 1 0 1.670740 2.060919 2.552613 23 1 0 1.671627 -0.280274 2.552455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517603 0.000000 3 C 2.485529 1.554563 0.000000 4 C 2.873985 2.538362 1.553158 0.000000 5 C 2.403785 2.592529 2.538373 1.554585 0.000000 6 C 1.340475 2.403843 2.874024 2.485561 1.517592 7 H 1.086957 2.284972 3.326801 3.877027 3.440525 8 H 2.188030 1.094240 2.195615 3.499286 3.686453 9 H 2.760597 2.171531 1.094908 2.197130 3.282131 10 H 3.279128 3.282154 2.197168 1.094907 2.171526 11 H 3.345921 3.686461 3.499297 2.195631 1.094246 12 H 2.145357 3.440588 3.877067 3.326828 2.284955 13 C 2.453931 1.544852 2.512718 2.950540 2.525704 14 C 4.522797 3.502472 3.698461 3.698439 3.502448 15 C 2.843282 2.525400 2.950333 2.512617 1.544741 16 H 2.742927 2.183324 3.479911 3.961973 3.279483 17 H 5.361099 4.209523 4.083265 4.083575 4.210046 18 H 4.998823 4.122657 4.610214 4.610606 4.123399 19 H 3.258751 3.279376 3.961887 3.479892 2.183347 20 O 3.738248 2.473182 2.891938 3.431567 3.436945 21 O 4.112782 3.436118 3.430675 2.891344 2.472972 22 H 3.863785 3.284279 2.198033 1.093222 2.171877 23 H 3.433725 2.171817 1.093217 2.198044 3.284292 6 7 8 9 10 6 C 0.000000 7 H 2.145322 0.000000 8 H 3.345925 2.515278 0.000000 9 H 3.279138 3.336602 2.500299 0.000000 10 H 2.760622 4.134655 4.173646 2.336299 0.000000 11 H 2.188075 4.304188 4.780118 4.173640 2.500307 12 H 1.086952 2.552090 4.304193 4.134669 3.336624 13 C 2.843643 3.303269 2.180274 3.463275 3.948704 14 C 4.522809 5.467586 4.053113 4.781211 4.781177 15 C 2.453694 3.852180 3.480393 3.948466 3.463154 16 H 3.258823 3.329276 2.499009 4.317179 4.902481 17 H 5.361333 6.325958 4.684731 5.119208 5.119571 18 H 4.999158 5.858872 4.596578 5.686066 5.686534 19 H 2.742959 4.120478 4.157509 4.902399 4.317172 20 O 4.113367 4.577663 2.801196 3.897028 4.507740 21 O 3.737974 5.153285 4.282673 4.506865 3.896523 22 H 3.433774 4.900856 4.184576 2.928651 1.762774 23 H 3.863814 4.247754 2.513848 1.762798 2.928700 11 12 13 14 15 11 H 0.000000 12 H 2.515333 0.000000 13 C 3.480653 3.852539 0.000000 14 C 4.052981 5.467577 2.203840 0.000000 15 C 2.180249 3.303068 1.539815 2.203954 0.000000 16 H 4.157611 4.120546 1.099955 2.767980 2.183149 17 H 4.685493 6.326304 3.120893 1.085135 3.121465 18 H 4.597712 5.859389 2.632775 1.095897 2.633620 19 H 2.499052 3.329347 2.183192 2.767794 1.099934 20 O 4.283499 5.153854 1.417438 1.355083 2.322163 21 O 2.801256 4.577542 2.321506 1.354506 1.417498 22 H 2.513868 4.247796 3.335379 3.377001 2.742149 23 H 4.184571 4.900885 2.742095 3.377021 3.335225 16 17 18 19 20 16 H 0.000000 17 H 3.768434 0.000000 18 H 2.772138 1.819136 0.000000 19 H 2.309598 3.768809 2.772964 0.000000 20 O 2.064984 1.979449 2.009194 3.055774 0.000000 21 O 3.055469 1.979918 2.010442 2.065172 2.196172 22 H 4.403800 3.510699 4.369759 3.739748 3.411964 23 H 3.739738 3.510146 4.369115 4.403672 2.549062 21 22 23 21 O 0.000000 22 H 2.548554 0.000000 23 H 3.410963 2.341193 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955017 0.670730 -0.824664 2 6 0 0.808193 1.296327 -0.052302 3 6 0 0.874426 0.776261 1.411190 4 6 0 0.874747 -0.776898 1.410774 5 6 0 0.808748 -1.296202 -0.053023 6 6 0 1.955315 -0.669744 -0.825048 7 1 0 2.711052 1.276818 -1.317152 8 1 0 0.827294 2.390128 -0.076741 9 1 0 1.780407 1.167865 1.885182 10 1 0 1.780870 -1.168434 1.884547 11 1 0 0.828192 -2.389989 -0.078039 12 1 0 2.711579 -1.275273 -1.317862 13 6 0 -0.493554 0.769986 -0.696497 14 6 0 -2.445145 -0.000674 -0.022489 15 6 0 -0.492988 -0.769830 -0.696949 16 1 0 -0.591252 1.155104 -1.722187 17 1 0 -3.094434 -0.000172 0.846960 18 1 0 -2.996577 0.000683 -0.969542 19 1 0 -0.590846 -1.154494 -1.722771 20 8 0 -1.655035 1.098042 0.046788 21 8 0 -1.654263 -1.098130 0.046666 22 1 0 0.020014 -1.171231 1.966712 23 1 0 0.019524 1.169962 1.967308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0765367 1.1620855 1.0655925 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 679.7994209084 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= 6.86D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000784 -0.000228 Ang= -0.09 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) = -500.581927791 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0085 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 0.001360215 0.001443691 -0.000475596 2 6 0.000878036 -0.001226620 0.000841904 3 6 -0.000577867 -0.000298783 0.000673525 4 6 -0.000576478 0.000304402 0.000674640 5 6 0.000865958 0.001203251 0.000861152 6 6 0.001358299 -0.001445619 -0.000468844 7 1 0.000096298 -0.000066751 0.000435161 8 1 -0.000416705 0.000006031 -0.000087308 9 1 0.000061933 0.000002234 -0.000151995 10 1 0.000058040 -0.000006523 -0.000152561 11 1 -0.000413179 -0.000011197 -0.000095448 12 1 0.000092854 0.000064811 0.000434925 13 6 -0.009649852 -0.009009167 -0.007300178 14 6 0.040417134 -0.000431054 -0.000482382 15 6 -0.009467674 0.008868431 -0.007248254 16 1 -0.000393372 -0.001286119 0.001006717 17 1 0.011353085 0.000102639 -0.000352627 18 1 0.010303309 0.000180948 -0.006322958 19 1 -0.000376192 0.001299462 0.001010264 20 8 -0.022968123 -0.038604397 0.008811894 21 8 -0.022911715 0.038908713 0.008778528 22 1 0.000451030 -0.000252672 -0.000197619 23 1 0.000454964 0.000254288 -0.000192942 ------------------------------------------------------------------- Cartesian Forces: Max 0.040417134 RMS 0.009774298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043129091 RMS 0.005660438 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.47D-02 DEPred=-4.73D-02 R= 5.22D-01 TightC=F SS= 1.41D+00 RLast= 6.61D-01 DXNew= 8.4853D-01 1.9825D+00 Trust test= 5.22D-01 RLast= 6.61D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.00613 0.00896 0.01162 0.01646 Eigenvalues --- 0.01860 0.01946 0.02804 0.03146 0.03569 Eigenvalues --- 0.04198 0.04418 0.04468 0.04903 0.05026 Eigenvalues --- 0.05099 0.05131 0.05631 0.06587 0.06625 Eigenvalues --- 0.07635 0.07647 0.07752 0.07753 0.08392 Eigenvalues --- 0.08470 0.08785 0.09562 0.09620 0.10537 Eigenvalues --- 0.11434 0.11887 0.12098 0.15972 0.15999 Eigenvalues --- 0.16102 0.19106 0.20730 0.21087 0.24345 Eigenvalues --- 0.24484 0.25598 0.26359 0.27112 0.27307 Eigenvalues --- 0.28041 0.29741 0.30325 0.33531 0.34260 Eigenvalues --- 0.34261 0.34293 0.34293 0.34314 0.34319 Eigenvalues --- 0.34348 0.34348 0.34526 0.35174 0.35175 Eigenvalues --- 0.37270 0.43904 0.51447 RFO step: Lambda=-2.73410568D-03 EMin= 3.70703363D-03 Quartic linear search produced a step of -0.26137. Iteration 1 RMS(Cart)= 0.01992774 RMS(Int)= 0.00067131 Iteration 2 RMS(Cart)= 0.00018985 RMS(Int)= 0.00063811 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00063811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86785 -0.00087 -0.00167 -0.00191 -0.00375 2.86411 R2 2.53313 -0.00066 -0.00035 -0.00301 -0.00375 2.52938 R3 2.05405 -0.00020 -0.00006 -0.00034 -0.00040 2.05365 R4 2.93770 0.00083 -0.00010 0.00168 0.00164 2.93934 R5 2.06781 0.00000 -0.00008 0.00009 0.00001 2.06783 R6 2.91935 -0.00132 0.00118 -0.00247 -0.00121 2.91813 R7 2.93504 0.00161 0.00072 0.00149 0.00237 2.93741 R8 2.06908 -0.00013 -0.00005 -0.00024 -0.00029 2.06879 R9 2.06588 0.00021 0.00055 -0.00012 0.00043 2.06631 R10 2.93774 0.00082 -0.00011 0.00165 0.00159 2.93933 R11 2.06907 -0.00013 -0.00005 -0.00024 -0.00029 2.06879 R12 2.06589 0.00020 0.00055 -0.00013 0.00042 2.06631 R13 2.86783 -0.00085 -0.00167 -0.00184 -0.00367 2.86416 R14 2.06783 0.00000 -0.00008 0.00008 0.00000 2.06783 R15 2.91914 -0.00127 0.00121 -0.00239 -0.00111 2.91803 R16 2.05404 -0.00020 -0.00006 -0.00034 -0.00040 2.05364 R17 2.90983 0.01726 0.01028 0.04333 0.05631 2.96614 R18 2.07861 -0.00049 -0.00181 0.00077 -0.00104 2.07758 R19 2.67857 0.01117 0.00070 0.02056 0.02187 2.70044 R20 2.05061 0.00749 0.00508 0.01138 0.01646 2.06707 R21 2.07094 0.00996 -0.00047 0.02210 0.02163 2.09257 R22 2.56074 0.04304 0.10528 0.00839 0.11169 2.67243 R23 2.55965 0.04313 0.10350 0.01024 0.11177 2.67141 R24 2.07857 -0.00049 -0.00180 0.00077 -0.00103 2.07754 R25 2.67868 0.01120 0.00068 0.02070 0.02197 2.70066 A1 1.99604 0.00126 0.00067 0.00274 0.00356 1.99959 A2 2.12510 -0.00085 -0.00069 -0.00197 -0.00279 2.12231 A3 2.16195 -0.00042 0.00001 -0.00097 -0.00110 2.16085 A4 1.88496 -0.00108 0.00076 0.00018 0.00079 1.88574 A5 1.96872 0.00020 -0.00022 -0.00380 -0.00418 1.96454 A6 1.85886 0.00063 -0.00137 0.00335 0.00243 1.86128 A7 1.93338 0.00066 0.00031 0.00112 0.00162 1.93499 A8 1.89071 0.00066 0.00146 -0.00199 -0.00051 1.89020 A9 1.92406 -0.00104 -0.00092 0.00121 0.00000 1.92406 A10 1.91166 0.00056 0.00021 0.00134 0.00155 1.91321 A11 1.89985 -0.00016 0.00041 -0.00095 -0.00054 1.89931 A12 1.90191 -0.00025 -0.00016 -0.00212 -0.00228 1.89963 A13 1.93650 -0.00100 -0.00033 0.00021 -0.00031 1.93618 A14 1.93952 0.00059 0.00097 -0.00429 -0.00313 1.93639 A15 1.87344 0.00024 -0.00112 0.00586 0.00474 1.87818 A16 1.91165 0.00056 0.00021 0.00129 0.00150 1.91315 A17 1.93655 -0.00101 -0.00034 0.00019 -0.00034 1.93621 A18 1.93950 0.00060 0.00098 -0.00424 -0.00307 1.93643 A19 1.89982 -0.00015 0.00041 -0.00093 -0.00051 1.89930 A20 1.90196 -0.00026 -0.00017 -0.00213 -0.00230 1.89966 A21 1.87340 0.00024 -0.00111 0.00586 0.00475 1.87815 A22 1.88498 -0.00110 0.00076 0.00009 0.00069 1.88567 A23 1.93337 0.00067 0.00032 0.00118 0.00168 1.93504 A24 1.89068 0.00067 0.00146 -0.00195 -0.00047 1.89021 A25 1.96879 0.00019 -0.00023 -0.00384 -0.00424 1.96455 A26 1.85870 0.00064 -0.00135 0.00347 0.00257 1.86128 A27 1.92416 -0.00106 -0.00092 0.00112 -0.00010 1.92406 A28 1.99597 0.00128 0.00068 0.00279 0.00362 1.99960 A29 2.16201 -0.00043 0.00000 -0.00101 -0.00115 2.16087 A30 2.12509 -0.00086 -0.00069 -0.00199 -0.00281 2.12228 A31 1.91827 -0.00199 -0.00165 -0.00569 -0.00781 1.91046 A32 1.92239 0.00083 -0.00156 0.00094 -0.00036 1.92203 A33 1.97464 -0.00417 -0.00343 -0.02304 -0.02756 1.94707 A34 1.92824 0.00073 0.00445 0.00291 0.00738 1.93562 A35 1.80482 0.00532 0.01077 0.00096 0.01313 1.81795 A36 1.91258 -0.00047 -0.00798 0.02423 0.01600 1.92858 A37 1.97288 -0.00778 -0.01694 -0.02141 -0.03768 1.93519 A38 1.88341 0.00684 0.02717 -0.00709 0.02031 1.90372 A39 1.88477 0.00665 0.02714 -0.00827 0.01910 1.90386 A40 1.91406 0.00360 0.00825 0.00558 0.01437 1.92843 A41 1.91657 0.00327 0.00799 0.00389 0.01243 1.92900 A42 1.89007 -0.01295 -0.05513 0.02920 -0.02813 1.86195 A43 1.91871 -0.00206 -0.00172 -0.00589 -0.00806 1.91065 A44 1.92258 0.00085 -0.00160 0.00101 -0.00033 1.92224 A45 1.97444 -0.00420 -0.00341 -0.02295 -0.02744 1.94699 A46 1.92832 0.00073 0.00443 0.00307 0.00753 1.93585 A47 1.80406 0.00542 0.01092 0.00134 0.01364 1.81770 A48 1.91279 -0.00049 -0.00801 0.02373 0.01548 1.92827 A49 1.83725 0.00103 0.01968 -0.02682 -0.00786 1.82939 A50 1.83787 0.00092 0.02006 -0.02756 -0.00826 1.82961 D1 1.00866 -0.00076 -0.00129 -0.00364 -0.00494 1.00372 D2 -3.13195 -0.00056 -0.00050 -0.00459 -0.00508 -3.13703 D3 -1.01902 -0.00131 -0.00266 -0.00312 -0.00596 -1.02498 D4 -2.11808 0.00003 -0.00078 0.01153 0.01078 -2.10730 D5 0.02449 0.00024 0.00001 0.01058 0.01064 0.03513 D6 2.13742 -0.00051 -0.00216 0.01205 0.00975 2.14718 D7 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00008 D8 -3.12639 0.00082 0.00053 0.01560 0.01618 -3.11021 D9 3.12638 -0.00082 -0.00053 -0.01561 -0.01620 3.11018 D10 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D11 -0.95761 0.00122 0.00149 0.00453 0.00611 -0.95150 D12 1.16246 0.00023 0.00146 0.00502 0.00634 1.16880 D13 -3.08269 0.00029 0.00026 0.01031 0.01043 -3.07226 D14 -3.12163 0.00127 0.00104 0.00844 0.00976 -3.11187 D15 -1.00156 0.00029 0.00101 0.00893 0.00999 -0.99157 D16 1.03647 0.00035 -0.00019 0.01422 0.01408 1.05055 D17 1.04919 0.00173 0.00103 0.00753 0.00909 1.05829 D18 -3.11392 0.00074 0.00100 0.00802 0.00933 -3.10460 D19 -1.07589 0.00080 -0.00020 0.01331 0.01342 -1.06247 D20 0.97030 -0.00071 0.00106 -0.00184 -0.00094 0.96936 D21 -1.15818 -0.00087 -0.00239 -0.00235 -0.00480 -1.16298 D22 2.97782 0.00211 0.01130 -0.01810 -0.00576 2.97206 D23 -1.05352 -0.00010 0.00017 -0.00279 -0.00284 -1.05637 D24 3.10119 -0.00025 -0.00329 -0.00329 -0.00670 3.09448 D25 0.95400 0.00273 0.01040 -0.01905 -0.00767 0.94634 D26 3.11155 -0.00069 -0.00058 -0.00365 -0.00450 3.10704 D27 0.98307 -0.00084 -0.00404 -0.00416 -0.00836 0.97471 D28 -1.16411 0.00213 0.00965 -0.01991 -0.00933 -1.17344 D29 0.00001 -0.00001 0.00000 -0.00025 -0.00024 -0.00023 D30 2.09784 -0.00047 0.00043 -0.00044 -0.00012 2.09771 D31 -2.10236 -0.00044 -0.00056 0.00427 0.00360 -2.09877 D32 -2.09782 0.00046 -0.00043 -0.00006 -0.00038 -2.09820 D33 0.00000 0.00000 0.00000 -0.00026 -0.00026 -0.00026 D34 2.08298 0.00003 -0.00098 0.00445 0.00346 2.08645 D35 2.10235 0.00043 0.00056 -0.00475 -0.00407 2.09828 D36 -2.08301 -0.00003 0.00099 -0.00494 -0.00395 -2.08696 D37 -0.00003 0.00000 0.00001 -0.00024 -0.00023 -0.00026 D38 0.95762 -0.00122 -0.00149 -0.00422 -0.00580 0.95182 D39 3.12174 -0.00128 -0.00106 -0.00820 -0.00954 3.11219 D40 -1.04900 -0.00174 -0.00106 -0.00733 -0.00893 -1.05793 D41 -1.16249 -0.00022 -0.00146 -0.00467 -0.00599 -1.16848 D42 1.00163 -0.00029 -0.00103 -0.00865 -0.00973 0.99190 D43 3.11408 -0.00075 -0.00103 -0.00779 -0.00912 3.10496 D44 3.08270 -0.00029 -0.00026 -0.00997 -0.01009 3.07261 D45 -1.03637 -0.00035 0.00017 -0.01395 -0.01383 -1.05020 D46 1.07608 -0.00082 0.00016 -0.01309 -0.01323 1.06286 D47 -1.00865 0.00076 0.00130 0.00363 0.00493 -1.00371 D48 2.11809 -0.00004 0.00078 -0.01165 -0.01090 2.10719 D49 3.13191 0.00056 0.00051 0.00460 0.00510 3.13701 D50 -0.02453 -0.00024 0.00000 -0.01069 -0.01074 -0.03527 D51 1.01893 0.00132 0.00268 0.00318 0.00604 1.02497 D52 -2.13752 0.00053 0.00217 -0.01211 -0.00980 -2.14731 D53 1.05324 0.00013 -0.00012 0.00320 0.00331 1.05655 D54 -3.10094 0.00025 0.00324 0.00383 0.00719 -3.09375 D55 -0.95349 -0.00277 -0.01051 0.01906 0.00758 -0.94591 D56 -0.97051 0.00074 -0.00103 0.00228 0.00141 -0.96910 D57 1.15849 0.00086 0.00233 0.00291 0.00530 1.16378 D58 -2.97724 -0.00215 -0.01142 0.01814 0.00568 -2.97156 D59 -3.11180 0.00073 0.00063 0.00411 0.00501 -3.10679 D60 -0.98281 0.00085 0.00399 0.00474 0.00890 -0.97391 D61 1.16465 -0.00217 -0.00976 0.01997 0.00928 1.17393 D62 0.00015 -0.00001 -0.00003 -0.00029 -0.00031 -0.00016 D63 -2.12543 -0.00020 0.00023 0.00033 0.00054 -2.12489 D64 2.11264 -0.00290 0.00135 -0.02938 -0.02880 2.08384 D65 2.12514 0.00019 -0.00017 -0.00098 -0.00112 2.12402 D66 -0.00044 0.00001 0.00009 -0.00036 -0.00027 -0.00071 D67 -2.04555 -0.00270 0.00121 -0.03007 -0.02961 -2.07516 D68 -2.11280 0.00286 -0.00131 0.02904 0.02849 -2.08431 D69 2.04481 0.00268 -0.00106 0.02966 0.02935 2.07415 D70 -0.00031 -0.00002 0.00006 -0.00005 0.00000 -0.00030 D71 -2.45378 -0.00122 -0.00748 0.00783 -0.00121 -2.45499 D72 -0.37941 -0.00244 -0.00456 -0.01010 -0.01646 -0.39587 D73 1.67680 0.00100 0.00245 0.00485 0.00699 1.68379 D74 2.69920 0.00144 -0.00507 0.03704 0.03220 2.73141 D75 -1.42811 -0.00149 -0.00171 0.00960 0.00783 -1.42027 D76 0.66310 -0.00320 -0.01863 0.03515 0.01414 0.67725 D77 -2.69876 -0.00154 0.00506 -0.03765 -0.03282 -2.73158 D78 1.42609 0.00170 0.00177 -0.00829 -0.00646 1.41963 D79 -0.66354 0.00322 0.01860 -0.03497 -0.01398 -0.67752 D80 2.45448 0.00120 0.00772 -0.00806 0.00122 2.45570 D81 0.38015 0.00245 0.00478 0.00980 0.01639 0.39654 D82 -1.67584 -0.00103 -0.00227 -0.00528 -0.00724 -1.68308 Item Value Threshold Converged? Maximum Force 0.043129 0.000015 NO RMS Force 0.005660 0.000010 NO Maximum Displacement 0.107257 0.000060 NO RMS Displacement 0.019923 0.000040 NO Predicted change in Energy=-8.173846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565418 0.220357 -0.011153 2 6 0 0.657610 -0.409443 0.624978 3 6 0 0.763562 0.112801 2.086278 4 6 0 0.762903 1.667213 2.086332 5 6 0 0.656845 2.189387 0.625016 6 6 0 -0.565798 1.558848 -0.011186 7 1 0 -1.378993 -0.384552 -0.402553 8 1 0 0.626030 -1.503018 0.603216 9 1 0 -0.080336 -0.278745 2.663354 10 1 0 -0.081466 2.058029 2.663213 11 1 0 0.624666 3.282944 0.603187 12 1 0 -1.379721 2.163294 -0.402569 13 6 0 1.881182 0.105492 -0.163880 14 6 0 3.935850 0.891054 0.322767 15 6 0 1.880721 1.675105 -0.163686 16 1 0 1.861530 -0.286643 -1.190786 17 1 0 4.696802 0.891021 1.108548 18 1 0 4.404554 0.891249 -0.680488 19 1 0 1.861566 2.067709 -1.190402 20 8 0 3.107200 -0.243832 0.481823 21 8 0 3.106514 2.024665 0.482566 22 1 0 1.679814 2.058536 2.535512 23 1 0 1.680933 -0.277740 2.535200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515621 0.000000 3 C 2.485351 1.555430 0.000000 4 C 2.873547 2.541484 1.554412 0.000000 5 C 2.403272 2.598830 2.541434 1.555429 0.000000 6 C 1.338491 2.403247 2.873604 2.485311 1.515648 7 H 1.086744 2.281269 3.321473 3.871951 3.438851 8 H 2.183350 1.094247 2.197558 3.502675 3.692598 9 H 2.763584 2.171779 1.094755 2.197899 3.284803 10 H 3.280774 3.284669 2.197916 1.094755 2.171774 11 H 3.342626 3.692598 3.502664 2.197593 1.094248 12 H 2.142732 3.438829 3.872020 3.321380 2.281275 13 C 2.454052 1.544209 2.512437 2.958542 2.542435 14 C 4.563195 3.539701 3.712016 3.712166 3.539618 15 C 2.850115 2.542309 2.958239 2.512401 1.544154 16 H 2.745662 2.182087 3.479115 3.970395 3.298353 17 H 5.421667 4.270845 4.126979 4.127238 4.270926 18 H 5.059518 4.175599 4.638728 4.638861 4.175503 19 H 3.270106 3.298696 3.970380 3.479144 2.182178 20 O 3.734517 2.459352 2.862534 3.423779 3.456197 21 O 4.120967 3.455762 3.422943 2.862228 2.459330 22 H 3.860760 3.284199 2.197092 1.093445 2.171078 23 H 3.431924 2.171056 1.093446 2.197067 3.283942 6 7 8 9 10 6 C 0.000000 7 H 2.142722 0.000000 8 H 3.342598 2.506522 0.000000 9 H 3.281095 3.331290 2.498393 0.000000 10 H 2.763361 4.129007 4.174349 2.336774 0.000000 11 H 2.183383 4.298451 4.785962 4.174559 2.498548 12 H 1.086742 2.547846 4.298428 4.129387 3.331000 13 C 2.850135 3.305427 2.179712 3.462433 3.956872 14 C 4.563147 5.513694 4.094526 4.793384 4.793573 15 C 2.454023 3.863286 3.501836 3.956695 3.462393 16 H 3.269437 3.336448 2.494889 4.315704 4.911825 17 H 5.421692 6.389506 4.749522 5.158179 5.158559 18 H 5.059451 5.929109 4.653778 5.715278 5.715425 19 H 2.746195 4.139506 4.182548 4.912053 4.315763 20 O 4.121119 4.574696 2.785047 3.862729 4.497178 21 O 3.734521 5.167933 4.314151 4.496392 3.862583 22 H 3.431928 4.894610 4.186752 2.928712 1.765903 23 H 3.860691 4.243224 2.519263 1.765925 2.928866 11 12 13 14 15 11 H 0.000000 12 H 2.506537 0.000000 13 C 3.501917 3.863290 0.000000 14 C 4.094351 5.513620 2.252908 0.000000 15 C 2.179659 3.305432 1.569613 2.252760 0.000000 16 H 4.182119 4.138743 1.099406 2.824999 2.214443 17 H 4.749629 6.389545 3.188078 1.093846 3.188052 18 H 4.653555 5.929012 2.692899 1.107340 2.692814 19 H 2.494730 3.337029 2.214595 2.824332 1.099387 20 O 4.314608 5.168062 1.429013 1.414188 2.367118 21 O 2.785208 4.574821 2.366971 1.413651 1.429126 22 H 2.519204 4.243117 3.337910 3.368821 2.733689 23 H 4.186508 4.894562 2.733496 3.368322 3.337291 16 17 18 19 20 16 H 0.000000 17 H 3.835700 0.000000 18 H 2.848649 1.812749 0.000000 19 H 2.354352 3.835144 2.847957 0.000000 20 O 2.085940 2.051221 2.079063 3.113063 0.000000 21 O 3.113236 2.050858 2.078998 2.085802 2.268497 22 H 4.406607 3.535751 4.373720 3.730356 3.399407 23 H 3.730371 3.535082 4.373248 4.406118 2.500349 21 22 23 21 O 0.000000 22 H 2.500242 0.000000 23 H 3.398037 2.336277 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.966838 0.669649 -0.806649 2 6 0 0.813058 1.299442 -0.052156 3 6 0 0.852408 0.776664 1.412262 4 6 0 0.852713 -0.777748 1.411693 5 6 0 0.813229 -1.299388 -0.053124 6 6 0 1.966906 -0.668842 -0.807199 7 1 0 2.737731 1.274550 -1.276576 8 1 0 0.842575 2.393019 -0.076550 9 1 0 1.749458 1.167829 1.902955 10 1 0 1.750034 -1.168944 1.901865 11 1 0 0.842835 -2.392942 -0.078429 12 1 0 2.737872 -1.273296 -1.277576 13 6 0 -0.482823 0.785041 -0.715983 14 6 0 -2.479290 -0.000311 -0.028281 15 6 0 -0.482704 -0.784572 -0.716399 16 1 0 -0.565003 1.177562 -1.739637 17 1 0 -3.158575 -0.000429 0.829082 18 1 0 -3.045164 -0.000035 -0.980115 19 1 0 -0.565539 -1.176790 -1.740095 20 8 0 -1.638692 1.134356 0.048232 21 8 0 -1.638455 -1.134141 0.048090 22 1 0 -0.015228 -1.169065 1.949438 23 1 0 -0.015838 1.167212 1.950076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0481779 1.1590320 1.0552415 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 675.5825753208 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= 6.87D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000038 0.003914 0.000052 Ang= -0.45 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) = -500.587854725 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 0.000082990 -0.000441402 -0.000200095 2 6 0.000506674 -0.000080560 0.000273484 3 6 -0.000390732 0.000280436 0.000328755 4 6 -0.000385828 -0.000278176 0.000324607 5 6 0.000491965 0.000076164 0.000266445 6 6 0.000086425 0.000448703 -0.000197441 7 1 0.000019239 -0.000098793 -0.000058632 8 1 0.000020966 -0.000075057 0.000133686 9 1 0.000067383 -0.000077207 -0.000012638 10 1 0.000064142 0.000076343 -0.000016364 11 1 0.000016852 0.000074646 0.000136709 12 1 0.000018353 0.000099195 -0.000060110 13 6 -0.003360464 0.001974235 0.000414770 14 6 -0.000063727 -0.000180249 0.003039778 15 6 -0.003269799 -0.001972458 0.000441572 16 1 0.001455083 -0.000287917 0.001026291 17 1 0.000096568 -0.000003325 -0.001220810 18 1 -0.000201674 0.000015005 0.001522152 19 1 0.001426225 0.000272991 0.001015522 20 8 0.001961722 0.002799080 -0.003467220 21 8 0.001837250 -0.002617188 -0.003452765 22 1 -0.000239002 -0.000155483 -0.000118519 23 1 -0.000240610 0.000151015 -0.000119177 ------------------------------------------------------------------- Cartesian Forces: Max 0.003467220 RMS 0.001189466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002184673 RMS 0.000558999 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 Update second derivatives using D2CorX and points 2 3 4 DE= -5.93D-03 DEPred=-8.17D-03 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 1.4270D+00 6.4859D-01 Trust test= 7.25D-01 RLast= 2.16D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00619 0.00929 0.01163 0.01645 Eigenvalues --- 0.01859 0.01949 0.02842 0.03153 0.03607 Eigenvalues --- 0.04236 0.04437 0.04474 0.04926 0.05022 Eigenvalues --- 0.05115 0.05141 0.05639 0.06513 0.06682 Eigenvalues --- 0.07648 0.07649 0.07755 0.07756 0.08428 Eigenvalues --- 0.08458 0.08804 0.09411 0.09651 0.10530 Eigenvalues --- 0.11292 0.11771 0.12104 0.15866 0.15993 Eigenvalues --- 0.16073 0.19064 0.20694 0.21363 0.24346 Eigenvalues --- 0.24635 0.25606 0.27087 0.27283 0.28049 Eigenvalues --- 0.28259 0.30276 0.33116 0.33616 0.34257 Eigenvalues --- 0.34261 0.34293 0.34294 0.34319 0.34340 Eigenvalues --- 0.34348 0.34348 0.35174 0.35174 0.37390 Eigenvalues --- 0.39044 0.44029 0.51442 RFO step: Lambda=-4.04998298D-04 EMin= 3.68820666D-03 Quartic linear search produced a step of -0.06718. Iteration 1 RMS(Cart)= 0.00962212 RMS(Int)= 0.00015187 Iteration 2 RMS(Cart)= 0.00018152 RMS(Int)= 0.00007435 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86411 -0.00006 0.00025 0.00046 0.00072 2.86483 R2 2.52938 0.00034 0.00025 0.00164 0.00192 2.53130 R3 2.05365 0.00006 0.00003 0.00013 0.00016 2.05380 R4 2.93934 0.00015 -0.00011 0.00035 0.00025 2.93958 R5 2.06783 0.00007 0.00000 0.00018 0.00018 2.06801 R6 2.91813 0.00024 0.00008 -0.00022 -0.00015 2.91798 R7 2.93741 -0.00035 -0.00016 -0.00154 -0.00169 2.93572 R8 2.06879 -0.00003 0.00002 -0.00007 -0.00005 2.06873 R9 2.06631 -0.00030 -0.00003 -0.00077 -0.00080 2.06551 R10 2.93933 0.00015 -0.00011 0.00037 0.00027 2.93960 R11 2.06879 -0.00003 0.00002 -0.00007 -0.00005 2.06873 R12 2.06631 -0.00030 -0.00003 -0.00077 -0.00080 2.06551 R13 2.86416 -0.00006 0.00025 0.00044 0.00070 2.86486 R14 2.06783 0.00007 0.00000 0.00018 0.00018 2.06801 R15 2.91803 0.00024 0.00007 -0.00020 -0.00014 2.91789 R16 2.05364 0.00006 0.00003 0.00013 0.00016 2.05380 R17 2.96614 -0.00175 -0.00378 -0.00707 -0.01084 2.95530 R18 2.07758 -0.00088 0.00007 -0.00233 -0.00226 2.07532 R19 2.70044 0.00066 -0.00147 0.00108 -0.00038 2.70006 R20 2.06707 -0.00081 -0.00111 -0.00167 -0.00278 2.06429 R21 2.09257 -0.00146 -0.00145 -0.00316 -0.00461 2.08796 R22 2.67243 -0.00218 -0.00750 0.00255 -0.00499 2.66744 R23 2.67141 -0.00200 -0.00751 0.00325 -0.00429 2.66712 R24 2.07754 -0.00088 0.00007 -0.00231 -0.00224 2.07530 R25 2.70066 0.00064 -0.00148 0.00104 -0.00043 2.70023 A1 1.99959 -0.00016 -0.00024 0.00004 -0.00021 1.99939 A2 2.12231 0.00000 0.00019 -0.00052 -0.00033 2.12197 A3 2.16085 0.00016 0.00007 0.00060 0.00067 2.16152 A4 1.88574 0.00001 -0.00005 -0.00137 -0.00141 1.88433 A5 1.96454 0.00010 0.00028 0.00170 0.00198 1.96652 A6 1.86128 -0.00059 -0.00016 -0.00608 -0.00626 1.85502 A7 1.93499 -0.00021 -0.00011 -0.00050 -0.00061 1.93438 A8 1.89020 0.00064 0.00003 0.00528 0.00530 1.89550 A9 1.92406 0.00007 0.00000 0.00094 0.00095 1.92501 A10 1.91321 -0.00005 -0.00010 0.00061 0.00050 1.91371 A11 1.89931 -0.00002 0.00004 -0.00004 0.00000 1.89930 A12 1.89963 0.00004 0.00015 -0.00028 -0.00012 1.89951 A13 1.93618 0.00028 0.00002 0.00070 0.00073 1.93692 A14 1.93639 -0.00023 0.00021 -0.00064 -0.00044 1.93596 A15 1.87818 -0.00002 -0.00032 -0.00038 -0.00070 1.87748 A16 1.91315 -0.00005 -0.00010 0.00065 0.00055 1.91370 A17 1.93621 0.00028 0.00002 0.00069 0.00072 1.93693 A18 1.93643 -0.00023 0.00021 -0.00068 -0.00048 1.93595 A19 1.89930 -0.00002 0.00003 -0.00007 -0.00003 1.89927 A20 1.89966 0.00004 0.00015 -0.00027 -0.00011 1.89955 A21 1.87815 -0.00002 -0.00032 -0.00036 -0.00068 1.87747 A22 1.88567 0.00002 -0.00005 -0.00133 -0.00137 1.88431 A23 1.93504 -0.00021 -0.00011 -0.00053 -0.00065 1.93440 A24 1.89021 0.00063 0.00003 0.00527 0.00528 1.89549 A25 1.96455 0.00010 0.00028 0.00167 0.00196 1.96652 A26 1.86128 -0.00059 -0.00017 -0.00609 -0.00627 1.85500 A27 1.92406 0.00007 0.00001 0.00097 0.00099 1.92504 A28 1.99960 -0.00016 -0.00024 0.00003 -0.00022 1.99938 A29 2.16087 0.00016 0.00008 0.00060 0.00068 2.16154 A30 2.12228 0.00000 0.00019 -0.00051 -0.00033 2.12195 A31 1.91046 0.00019 0.00052 0.00175 0.00227 1.91273 A32 1.92203 -0.00003 0.00002 0.00297 0.00300 1.92503 A33 1.94707 0.00111 0.00185 0.00657 0.00848 1.95555 A34 1.93562 0.00040 -0.00050 0.00130 0.00078 1.93640 A35 1.81795 -0.00078 -0.00088 0.00371 0.00269 1.82064 A36 1.92858 -0.00090 -0.00108 -0.01615 -0.01718 1.91140 A37 1.93519 -0.00071 0.00253 -0.00845 -0.00593 1.92927 A38 1.90372 0.00113 -0.00136 0.00390 0.00262 1.90634 A39 1.90386 0.00114 -0.00128 0.00390 0.00270 1.90656 A40 1.92843 -0.00009 -0.00097 -0.00185 -0.00270 1.92573 A41 1.92900 -0.00012 -0.00083 -0.00213 -0.00285 1.92615 A42 1.86195 -0.00134 0.00189 0.00533 0.00672 1.86867 A43 1.91065 0.00019 0.00054 0.00167 0.00221 1.91286 A44 1.92224 -0.00004 0.00002 0.00288 0.00291 1.92516 A45 1.94699 0.00109 0.00184 0.00654 0.00844 1.95544 A46 1.93585 0.00039 -0.00051 0.00112 0.00060 1.93645 A47 1.81770 -0.00077 -0.00092 0.00381 0.00276 1.82046 A48 1.92827 -0.00088 -0.00104 -0.01588 -0.01688 1.91138 A49 1.82939 0.00191 0.00053 0.01340 0.01348 1.84288 A50 1.82961 0.00187 0.00056 0.01324 0.01334 1.84295 D1 1.00372 0.00016 0.00033 0.00018 0.00051 1.00423 D2 -3.13703 -0.00003 0.00034 -0.00031 0.00003 -3.13699 D3 -1.02498 -0.00028 0.00040 -0.00217 -0.00177 -1.02675 D4 -2.10730 0.00017 -0.00072 -0.00369 -0.00441 -2.11172 D5 0.03513 -0.00002 -0.00071 -0.00417 -0.00489 0.03025 D6 2.14718 -0.00027 -0.00066 -0.00604 -0.00669 2.14049 D7 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00002 D8 -3.11021 0.00001 -0.00109 -0.00396 -0.00505 -3.11526 D9 3.11018 -0.00001 0.00109 0.00399 0.00508 3.11526 D10 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D11 -0.95150 -0.00022 -0.00041 -0.00056 -0.00097 -0.95247 D12 1.16880 0.00008 -0.00043 0.00066 0.00024 1.16904 D13 -3.07226 0.00007 -0.00070 0.00002 -0.00067 -3.07293 D14 -3.11187 -0.00022 -0.00066 -0.00143 -0.00210 -3.11397 D15 -0.99157 0.00008 -0.00067 -0.00022 -0.00089 -0.99246 D16 1.05055 0.00007 -0.00095 -0.00085 -0.00180 1.04876 D17 1.05829 -0.00058 -0.00061 -0.00568 -0.00632 1.05197 D18 -3.10460 -0.00028 -0.00063 -0.00447 -0.00511 -3.10970 D19 -1.06247 -0.00029 -0.00090 -0.00510 -0.00602 -1.06849 D20 0.96936 0.00045 0.00006 0.00270 0.00277 0.97213 D21 -1.16298 -0.00015 0.00032 -0.00199 -0.00166 -1.16464 D22 2.97206 0.00025 0.00039 0.01201 0.01234 2.98440 D23 -1.05637 0.00043 0.00019 0.00481 0.00503 -1.05133 D24 3.09448 -0.00018 0.00045 0.00013 0.00060 3.09508 D25 0.94634 0.00023 0.00052 0.01412 0.01460 0.96094 D26 3.10704 0.00025 0.00030 0.00150 0.00182 3.10886 D27 0.97471 -0.00036 0.00056 -0.00319 -0.00261 0.97210 D28 -1.17344 0.00004 0.00063 0.01081 0.01139 -1.16205 D29 -0.00023 0.00000 0.00002 0.00015 0.00017 -0.00006 D30 2.09771 0.00012 0.00001 0.00093 0.00094 2.09866 D31 -2.09877 0.00013 -0.00024 0.00049 0.00025 -2.09851 D32 -2.09820 -0.00012 0.00003 -0.00064 -0.00062 -2.09882 D33 -0.00026 0.00000 0.00002 0.00014 0.00016 -0.00010 D34 2.08645 0.00001 -0.00023 -0.00030 -0.00053 2.08591 D35 2.09828 -0.00013 0.00027 -0.00020 0.00007 2.09834 D36 -2.08696 -0.00001 0.00027 0.00058 0.00084 -2.08612 D37 -0.00026 0.00000 0.00002 0.00014 0.00015 -0.00011 D38 0.95182 0.00022 0.00039 0.00034 0.00073 0.95255 D39 3.11219 0.00022 0.00064 0.00119 0.00184 3.11404 D40 -1.05793 0.00058 0.00060 0.00546 0.00608 -1.05185 D41 -1.16848 -0.00008 0.00040 -0.00087 -0.00047 -1.16895 D42 0.99190 -0.00008 0.00065 -0.00001 0.00064 0.99254 D43 3.10496 0.00028 0.00061 0.00425 0.00488 3.10983 D44 3.07261 -0.00007 0.00068 -0.00025 0.00042 3.07303 D45 -1.05020 -0.00007 0.00093 0.00060 0.00153 -1.04867 D46 1.06286 0.00029 0.00089 0.00486 0.00577 1.06862 D47 -1.00371 -0.00016 -0.00033 -0.00017 -0.00050 -1.00421 D48 2.10719 -0.00017 0.00073 0.00376 0.00450 2.11169 D49 3.13701 0.00003 -0.00034 0.00034 0.00000 3.13701 D50 -0.03527 0.00002 0.00072 0.00427 0.00500 -0.03028 D51 1.02497 0.00028 -0.00041 0.00218 0.00177 1.02674 D52 -2.14731 0.00027 0.00066 0.00612 0.00677 -2.14054 D53 1.05655 -0.00042 -0.00022 -0.00495 -0.00520 1.05135 D54 -3.09375 0.00017 -0.00048 -0.00059 -0.00109 -3.09484 D55 -0.94591 -0.00022 -0.00051 -0.01432 -0.01480 -0.96071 D56 -0.96910 -0.00045 -0.00009 -0.00287 -0.00297 -0.97208 D57 1.16378 0.00014 -0.00036 0.00149 0.00113 1.16492 D58 -2.97156 -0.00025 -0.00038 -0.01225 -0.01257 -2.98413 D59 -3.10679 -0.00024 -0.00034 -0.00166 -0.00202 -3.10881 D60 -0.97391 0.00035 -0.00060 0.00270 0.00209 -0.97182 D61 1.17393 -0.00004 -0.00062 -0.01104 -0.01161 1.16232 D62 -0.00016 0.00000 0.00002 0.00011 0.00013 -0.00003 D63 -2.12489 -0.00034 -0.00004 -0.00535 -0.00540 -2.13029 D64 2.08384 0.00095 0.00193 0.01065 0.01264 2.09648 D65 2.12402 0.00035 0.00008 0.00584 0.00593 2.12995 D66 -0.00071 0.00001 0.00002 0.00038 0.00040 -0.00031 D67 -2.07516 0.00130 0.00199 0.01638 0.01844 -2.05672 D68 -2.08431 -0.00096 -0.00191 -0.01045 -0.01241 -2.09672 D69 2.07415 -0.00130 -0.00197 -0.01590 -0.01794 2.05621 D70 -0.00030 -0.00001 0.00000 0.00009 0.00010 -0.00021 D71 -2.45499 0.00000 0.00008 0.01875 0.01893 -2.43606 D72 -0.39587 0.00032 0.00111 0.02623 0.02748 -0.36839 D73 1.68379 -0.00009 -0.00047 0.02183 0.02144 1.70523 D74 2.73141 0.00000 -0.00216 -0.03899 -0.04121 2.69020 D75 -1.42027 -0.00019 -0.00053 -0.04815 -0.04860 -1.46888 D76 0.67725 -0.00120 -0.00095 -0.04853 -0.04950 0.62775 D77 -2.73158 0.00000 0.00221 0.03910 0.04136 -2.69022 D78 1.41963 0.00021 0.00043 0.04844 0.04880 1.46844 D79 -0.67752 0.00120 0.00094 0.04865 0.04960 -0.62791 D80 2.45570 -0.00001 -0.00008 -0.01909 -0.01926 2.43644 D81 0.39654 -0.00033 -0.00110 -0.02652 -0.02776 0.36878 D82 -1.68308 0.00008 0.00049 -0.02211 -0.02170 -1.70478 Item Value Threshold Converged? Maximum Force 0.002185 0.000015 NO RMS Force 0.000559 0.000010 NO Maximum Displacement 0.062748 0.000060 NO RMS Displacement 0.009586 0.000040 NO Predicted change in Energy=-2.094213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565819 0.219869 -0.007786 2 6 0 0.657792 -0.409800 0.628264 3 6 0 0.761743 0.113218 2.089570 4 6 0 0.761215 1.666735 2.089621 5 6 0 0.656997 2.189770 0.628331 6 6 0 -0.566230 1.559374 -0.007770 7 1 0 -1.377191 -0.385693 -0.402960 8 1 0 0.628368 -1.503552 0.607546 9 1 0 -0.082277 -0.278994 2.665960 10 1 0 -0.083126 2.058349 2.665948 11 1 0 0.626901 3.283504 0.607650 12 1 0 -1.377965 2.164473 -0.402905 13 6 0 1.874942 0.108417 -0.168189 14 6 0 3.940285 0.891016 0.321565 15 6 0 1.874422 1.672294 -0.168088 16 1 0 1.854350 -0.284153 -1.193631 17 1 0 4.681117 0.890980 1.124345 18 1 0 4.437759 0.891140 -0.665006 19 1 0 1.853884 2.065024 -1.193458 20 8 0 3.112188 -0.244495 0.453242 21 8 0 3.111438 2.025713 0.453712 22 1 0 1.677457 2.057344 2.539752 23 1 0 1.678298 -0.276803 2.539576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516004 0.000000 3 C 2.484491 1.555561 0.000000 4 C 2.872900 2.541311 1.553517 0.000000 5 C 2.404253 2.599570 2.541310 1.555569 0.000000 6 C 1.339505 2.404250 2.872927 2.484488 1.516016 7 H 1.086827 2.281482 3.322146 3.872751 3.440129 8 H 2.185154 1.094344 2.197301 3.502130 3.693492 9 H 2.762534 2.171870 1.094727 2.197614 3.285308 10 H 3.280526 3.285252 2.197624 1.094727 2.171851 11 H 3.344727 3.693491 3.502139 2.197321 1.094344 12 H 2.144105 3.440131 3.872781 3.322126 2.281481 13 C 2.448564 1.544131 2.517282 2.960819 2.539658 14 C 4.567700 3.544142 3.719400 3.719442 3.544129 15 C 2.844294 2.539583 2.960708 2.517243 1.544082 16 H 2.741804 2.183309 3.482973 3.972487 3.297498 17 H 5.409478 4.257378 4.110726 4.110862 4.257514 18 H 5.091005 4.201564 4.658963 4.659022 4.201585 19 H 3.265788 3.297584 3.972479 3.482982 2.183349 20 O 3.735762 2.466174 2.886194 3.443488 3.461830 21 O 4.122653 3.461585 3.443070 2.885934 2.466108 22 H 3.859864 3.283338 2.195637 1.093021 2.170808 23 H 3.431006 2.170768 1.093021 2.195641 3.283275 6 7 8 9 10 6 C 0.000000 7 H 2.144090 0.000000 8 H 3.344727 2.508584 0.000000 9 H 3.280646 3.332635 2.498325 0.000000 10 H 2.762450 4.131119 4.174971 2.337343 0.000000 11 H 2.185161 4.301247 4.787057 4.175041 2.498346 12 H 1.086826 2.550167 4.301255 4.131256 3.332526 13 C 2.844351 3.297822 2.180403 3.466006 3.958358 14 C 4.567695 5.516382 4.096894 4.800637 4.800692 15 C 2.448516 3.855316 3.498608 3.958286 3.465948 16 H 3.265589 3.328412 2.496839 4.318217 4.912991 17 H 5.409536 6.376962 4.735572 5.141531 5.141722 18 H 5.091011 5.959246 4.676045 5.735440 5.735506 19 H 2.741986 4.131675 4.180938 4.913069 4.318225 20 O 4.122770 4.572476 2.788978 3.886119 4.517653 21 O 3.735730 5.166871 4.317987 4.517248 3.885910 22 H 3.431031 4.894779 4.184973 2.927639 1.765101 23 H 3.859848 4.243394 2.517938 1.765107 2.927716 11 12 13 14 15 11 H 0.000000 12 H 2.508573 0.000000 13 C 3.498673 3.855368 0.000000 14 C 4.096872 5.516369 2.262291 0.000000 15 C 2.180384 3.297786 1.563878 2.262288 0.000000 16 H 4.180840 4.131450 1.098210 2.833366 2.209033 17 H 4.735801 6.377049 3.187110 1.092378 3.187221 18 H 4.676077 5.959254 2.725346 1.104899 2.725404 19 H 2.496832 3.328619 2.209056 2.833136 1.098199 20 O 4.318249 5.166971 1.428811 1.411548 2.364783 21 O 2.789025 4.572503 2.364679 1.411378 1.428898 22 H 2.517966 4.243385 3.342195 3.376547 2.742163 23 H 4.184920 4.894770 2.742090 3.376382 3.341989 16 17 18 19 20 16 H 0.000000 17 H 3.839865 0.000000 18 H 2.886998 1.805824 0.000000 19 H 2.349177 3.839771 2.886811 0.000000 20 O 2.072660 2.049688 2.072989 3.103035 0.000000 21 O 3.103142 2.049697 2.073140 2.072717 2.270208 22 H 4.410448 3.519340 4.387456 3.737385 3.422052 23 H 3.737363 3.519022 4.387261 4.410275 2.531772 21 22 23 21 O 0.000000 22 H 2.531574 0.000000 23 H 3.421446 2.334147 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962592 0.669980 -0.812678 2 6 0 0.813444 1.299805 -0.050414 3 6 0 0.864816 0.776501 1.413582 4 6 0 0.864947 -0.777015 1.413289 5 6 0 0.813574 -1.299766 -0.050913 6 6 0 1.962658 -0.669525 -0.812954 7 1 0 2.727669 1.275435 -1.291506 8 1 0 0.840788 2.393554 -0.073931 9 1 0 1.765271 1.168392 1.897348 10 1 0 1.765513 -1.168951 1.896813 11 1 0 0.841027 -2.393503 -0.074869 12 1 0 2.727788 -1.274732 -1.292006 13 6 0 -0.481393 0.782043 -0.713481 14 6 0 -2.483401 -0.000171 -0.007741 15 6 0 -0.481268 -0.781834 -0.713726 16 1 0 -0.569495 1.174825 -1.735257 17 1 0 -3.134980 -0.000131 0.869033 18 1 0 -3.082632 0.000030 -0.936032 19 1 0 -0.569617 -1.174352 -1.735570 20 8 0 -1.645720 1.135116 0.035642 21 8 0 -1.645509 -1.135092 0.035609 22 1 0 0.001471 -1.167504 1.957918 23 1 0 0.001216 1.166644 1.958265 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0463809 1.1553240 1.0527635 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 675.2268267564 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= 6.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000081 -0.001806 0.000006 Ang= 0.21 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) = -500.588050402 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 -0.000112118 0.000386013 -0.000216417 2 6 0.000335292 0.000091013 0.000177694 3 6 -0.000007464 0.000058830 -0.000190383 4 6 -0.000009494 -0.000055904 -0.000189828 5 6 0.000321821 -0.000098712 0.000178529 6 6 -0.000108900 -0.000383262 -0.000212220 7 1 -0.000027394 0.000036055 0.000027376 8 1 -0.000074727 0.000075368 0.000000879 9 1 0.000080546 -0.000107013 -0.000057132 10 1 0.000079453 0.000105159 -0.000056653 11 1 -0.000072957 -0.000075968 0.000001133 12 1 -0.000028254 -0.000037458 0.000026623 13 6 -0.000876547 0.000396561 -0.000860430 14 6 -0.000620431 -0.000076643 0.000268772 15 6 -0.000803318 -0.000409401 -0.000831274 16 1 -0.000270840 -0.000224120 0.000225859 17 1 0.000651376 0.000013441 0.000054046 18 1 0.000533998 0.000024219 -0.000129100 19 1 -0.000272886 0.000227781 0.000223903 20 8 0.000452673 0.001255918 0.000755902 21 8 0.000432236 -0.001202992 0.000731189 22 1 0.000198606 0.000050449 0.000034490 23 1 0.000199330 -0.000049334 0.000037042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255918 RMS 0.000384130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000881129 RMS 0.000227345 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 2 3 4 5 DE= -1.96D-04 DEPred=-2.09D-04 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.4270D+00 4.2892D-01 Trust test= 9.34D-01 RLast= 1.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00368 0.00615 0.00884 0.01160 0.01648 Eigenvalues --- 0.01861 0.01950 0.02781 0.03142 0.03596 Eigenvalues --- 0.04213 0.04410 0.04418 0.04920 0.05061 Eigenvalues --- 0.05129 0.05149 0.05845 0.06552 0.06868 Eigenvalues --- 0.07650 0.07746 0.07762 0.08034 0.08472 Eigenvalues --- 0.08690 0.08762 0.09198 0.09619 0.10573 Eigenvalues --- 0.11355 0.11800 0.12106 0.15924 0.16001 Eigenvalues --- 0.16104 0.19073 0.20774 0.21137 0.24350 Eigenvalues --- 0.24585 0.25608 0.26645 0.27269 0.28047 Eigenvalues --- 0.28301 0.30269 0.33087 0.33610 0.34182 Eigenvalues --- 0.34261 0.34292 0.34293 0.34319 0.34330 Eigenvalues --- 0.34348 0.34403 0.35174 0.35174 0.37507 Eigenvalues --- 0.37558 0.43433 0.51483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.76820913D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92249 0.07751 Iteration 1 RMS(Cart)= 0.00403830 RMS(Int)= 0.00000963 Iteration 2 RMS(Cart)= 0.00001171 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86483 0.00027 -0.00006 0.00043 0.00037 2.86520 R2 2.53130 -0.00022 -0.00015 -0.00061 -0.00076 2.53053 R3 2.05380 -0.00001 -0.00001 0.00000 -0.00002 2.05379 R4 2.93958 -0.00028 -0.00002 -0.00065 -0.00067 2.93892 R5 2.06801 -0.00007 -0.00001 -0.00016 -0.00018 2.06783 R6 2.91798 -0.00045 0.00001 -0.00147 -0.00145 2.91653 R7 2.93572 -0.00019 0.00013 -0.00031 -0.00018 2.93554 R8 2.06873 -0.00005 0.00000 -0.00015 -0.00015 2.06859 R9 2.06551 0.00020 0.00006 0.00039 0.00045 2.06596 R10 2.93960 -0.00028 -0.00002 -0.00066 -0.00068 2.93892 R11 2.06873 -0.00005 0.00000 -0.00015 -0.00015 2.06859 R12 2.06551 0.00020 0.00006 0.00038 0.00044 2.06595 R13 2.86486 0.00027 -0.00005 0.00042 0.00036 2.86522 R14 2.06801 -0.00007 -0.00001 -0.00016 -0.00018 2.06783 R15 2.91789 -0.00044 0.00001 -0.00142 -0.00141 2.91648 R16 2.05380 -0.00001 -0.00001 0.00000 -0.00002 2.05379 R17 2.95530 -0.00075 0.00084 -0.00179 -0.00094 2.95436 R18 2.07532 -0.00013 0.00018 -0.00075 -0.00058 2.07474 R19 2.70006 0.00088 0.00003 0.00218 0.00221 2.70227 R20 2.06429 0.00048 0.00022 0.00094 0.00116 2.06545 R21 2.08796 0.00036 0.00036 0.00040 0.00076 2.08871 R22 2.66744 -0.00045 0.00039 -0.00288 -0.00249 2.66494 R23 2.66712 -0.00042 0.00033 -0.00258 -0.00225 2.66487 R24 2.07530 -0.00012 0.00017 -0.00074 -0.00057 2.07473 R25 2.70023 0.00086 0.00003 0.00212 0.00215 2.70238 A1 1.99939 -0.00009 0.00002 -0.00027 -0.00025 1.99913 A2 2.12197 0.00008 0.00003 0.00022 0.00024 2.12221 A3 2.16152 0.00001 -0.00005 0.00003 -0.00002 2.16150 A4 1.88433 0.00023 0.00011 0.00170 0.00181 1.88614 A5 1.96652 0.00000 -0.00015 -0.00037 -0.00053 1.96600 A6 1.85502 -0.00007 0.00048 -0.00037 0.00012 1.85514 A7 1.93438 -0.00010 0.00005 -0.00033 -0.00028 1.93410 A8 1.89550 -0.00018 -0.00041 -0.00117 -0.00158 1.89392 A9 1.92501 0.00010 -0.00007 0.00052 0.00045 1.92545 A10 1.91371 -0.00002 -0.00004 -0.00017 -0.00021 1.91351 A11 1.89930 -0.00005 0.00000 -0.00006 -0.00006 1.89925 A12 1.89951 -0.00001 0.00001 -0.00076 -0.00075 1.89876 A13 1.93692 0.00009 -0.00006 0.00166 0.00160 1.93852 A14 1.93596 -0.00001 0.00003 -0.00073 -0.00069 1.93527 A15 1.87748 -0.00001 0.00005 0.00002 0.00007 1.87756 A16 1.91370 -0.00001 -0.00004 -0.00016 -0.00021 1.91350 A17 1.93693 0.00009 -0.00006 0.00165 0.00159 1.93852 A18 1.93595 -0.00001 0.00004 -0.00072 -0.00069 1.93527 A19 1.89927 -0.00005 0.00000 -0.00005 -0.00004 1.89922 A20 1.89955 -0.00001 0.00001 -0.00078 -0.00077 1.89878 A21 1.87747 -0.00001 0.00005 0.00004 0.00009 1.87756 A22 1.88431 0.00023 0.00011 0.00169 0.00180 1.88610 A23 1.93440 -0.00010 0.00005 -0.00034 -0.00029 1.93410 A24 1.89549 -0.00018 -0.00041 -0.00116 -0.00156 1.89393 A25 1.96652 0.00000 -0.00015 -0.00038 -0.00053 1.96599 A26 1.85500 -0.00006 0.00049 -0.00034 0.00015 1.85515 A27 1.92504 0.00010 -0.00008 0.00051 0.00043 1.92547 A28 1.99938 -0.00009 0.00002 -0.00027 -0.00025 1.99913 A29 2.16154 0.00000 -0.00005 0.00002 -0.00003 2.16151 A30 2.12195 0.00008 0.00003 0.00023 0.00025 2.12221 A31 1.91273 0.00012 -0.00018 0.00023 0.00006 1.91278 A32 1.92503 -0.00020 -0.00023 -0.00013 -0.00036 1.92466 A33 1.95555 -0.00009 -0.00066 -0.00298 -0.00365 1.95190 A34 1.93640 0.00019 -0.00006 0.00427 0.00421 1.94062 A35 1.82064 -0.00033 -0.00021 -0.00152 -0.00172 1.81893 A36 1.91140 0.00031 0.00133 0.00016 0.00149 1.91289 A37 1.92927 -0.00044 0.00046 -0.00457 -0.00411 1.92516 A38 1.90634 0.00034 -0.00020 0.00224 0.00203 1.90837 A39 1.90656 0.00032 -0.00021 0.00204 0.00183 1.90839 A40 1.92573 0.00031 0.00021 0.00163 0.00183 1.92756 A41 1.92615 0.00027 0.00022 0.00123 0.00145 1.92760 A42 1.86867 -0.00081 -0.00052 -0.00245 -0.00293 1.86574 A43 1.91286 0.00010 -0.00017 0.00016 -0.00001 1.91285 A44 1.92516 -0.00020 -0.00023 -0.00020 -0.00043 1.92472 A45 1.95544 -0.00009 -0.00065 -0.00292 -0.00359 1.95185 A46 1.93645 0.00020 -0.00005 0.00421 0.00417 1.94062 A47 1.82046 -0.00031 -0.00021 -0.00137 -0.00157 1.81889 A48 1.91138 0.00030 0.00131 0.00016 0.00147 1.91285 A49 1.84288 0.00071 -0.00104 0.00408 0.00307 1.84595 A50 1.84295 0.00070 -0.00103 0.00396 0.00297 1.84592 D1 1.00423 -0.00009 -0.00004 -0.00087 -0.00091 1.00332 D2 -3.13699 -0.00005 0.00000 -0.00033 -0.00034 -3.13733 D3 -1.02675 0.00004 0.00014 -0.00015 -0.00002 -1.02677 D4 -2.11172 -0.00005 0.00034 0.00007 0.00041 -2.11130 D5 0.03025 -0.00001 0.00038 0.00061 0.00099 0.03124 D6 2.14049 0.00008 0.00052 0.00079 0.00131 2.14180 D7 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00004 D8 -3.11526 0.00004 0.00039 0.00096 0.00136 -3.11391 D9 3.11526 -0.00004 -0.00039 -0.00098 -0.00137 3.11389 D10 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D11 -0.95247 0.00003 0.00008 0.00072 0.00080 -0.95167 D12 1.16904 0.00011 -0.00002 0.00263 0.00261 1.17165 D13 -3.07293 0.00007 0.00005 0.00220 0.00225 -3.07068 D14 -3.11397 -0.00006 0.00016 0.00025 0.00041 -3.11355 D15 -0.99246 0.00001 0.00007 0.00215 0.00222 -0.99024 D16 1.04876 -0.00003 0.00014 0.00172 0.00186 1.05062 D17 1.05197 -0.00002 0.00049 0.00057 0.00107 1.05304 D18 -3.10970 0.00006 0.00040 0.00248 0.00288 -3.10683 D19 -1.06849 0.00001 0.00047 0.00205 0.00252 -1.06597 D20 0.97213 0.00009 -0.00021 0.00045 0.00024 0.97237 D21 -1.16464 -0.00010 0.00013 -0.00497 -0.00484 -1.16948 D22 2.98440 -0.00029 -0.00096 -0.00301 -0.00396 2.98044 D23 -1.05133 -0.00006 -0.00039 -0.00076 -0.00116 -1.05249 D24 3.09508 -0.00025 -0.00005 -0.00618 -0.00623 3.08885 D25 0.96094 -0.00043 -0.00113 -0.00423 -0.00536 0.95558 D26 3.10886 0.00011 -0.00014 0.00007 -0.00007 3.10879 D27 0.97210 -0.00008 0.00020 -0.00535 -0.00514 0.96695 D28 -1.16205 -0.00027 -0.00088 -0.00339 -0.00427 -1.16632 D29 -0.00006 0.00000 -0.00001 -0.00004 -0.00006 -0.00012 D30 2.09866 -0.00001 -0.00007 0.00084 0.00077 2.09943 D31 -2.09851 0.00003 -0.00002 0.00149 0.00147 -2.09704 D32 -2.09882 0.00001 0.00005 -0.00092 -0.00087 -2.09970 D33 -0.00010 0.00000 -0.00001 -0.00004 -0.00005 -0.00015 D34 2.08591 0.00005 0.00004 0.00061 0.00066 2.08657 D35 2.09834 -0.00003 -0.00001 -0.00156 -0.00156 2.09678 D36 -2.08612 -0.00004 -0.00007 -0.00067 -0.00074 -2.08686 D37 -0.00011 0.00000 -0.00001 -0.00002 -0.00003 -0.00014 D38 0.95255 -0.00003 -0.00006 -0.00066 -0.00072 0.95183 D39 3.11404 0.00006 -0.00014 -0.00021 -0.00035 3.11369 D40 -1.05185 0.00002 -0.00047 -0.00054 -0.00102 -1.05287 D41 -1.16895 -0.00011 0.00004 -0.00255 -0.00252 -1.17146 D42 0.99254 -0.00001 -0.00005 -0.00210 -0.00215 0.99039 D43 3.10983 -0.00006 -0.00038 -0.00244 -0.00282 3.10702 D44 3.07303 -0.00006 -0.00003 -0.00214 -0.00217 3.07086 D45 -1.04867 0.00003 -0.00012 -0.00169 -0.00181 -1.05048 D46 1.06862 -0.00002 -0.00045 -0.00202 -0.00247 1.06615 D47 -1.00421 0.00009 0.00004 0.00087 0.00091 -1.00330 D48 2.11169 0.00005 -0.00035 -0.00008 -0.00043 2.11126 D49 3.13701 0.00005 0.00000 0.00036 0.00036 3.13737 D50 -0.03028 0.00001 -0.00039 -0.00059 -0.00098 -0.03126 D51 1.02674 -0.00003 -0.00014 0.00018 0.00005 1.02679 D52 -2.14054 -0.00008 -0.00052 -0.00077 -0.00129 -2.14184 D53 1.05135 0.00006 0.00040 0.00081 0.00121 1.05256 D54 -3.09484 0.00024 0.00008 0.00606 0.00614 -3.08870 D55 -0.96071 0.00043 0.00115 0.00409 0.00523 -0.95547 D56 -0.97208 -0.00008 0.00023 -0.00042 -0.00018 -0.97226 D57 1.16492 0.00010 -0.00009 0.00483 0.00475 1.16966 D58 -2.98413 0.00028 0.00097 0.00287 0.00383 -2.98030 D59 -3.10881 -0.00010 0.00016 -0.00004 0.00012 -3.10869 D60 -0.97182 0.00008 -0.00016 0.00521 0.00505 -0.96677 D61 1.16232 0.00026 0.00090 0.00324 0.00414 1.16646 D62 -0.00003 0.00000 -0.00001 -0.00003 -0.00004 -0.00007 D63 -2.13029 0.00005 0.00042 -0.00267 -0.00225 -2.13253 D64 2.09648 -0.00023 -0.00098 -0.00415 -0.00513 2.09135 D65 2.12995 -0.00005 -0.00046 0.00278 0.00232 2.13227 D66 -0.00031 0.00000 -0.00003 0.00015 0.00012 -0.00019 D67 -2.05672 -0.00027 -0.00143 -0.00133 -0.00277 -2.05949 D68 -2.09672 0.00022 0.00096 0.00420 0.00517 -2.09155 D69 2.05621 0.00027 0.00139 0.00157 0.00297 2.05918 D70 -0.00021 0.00000 -0.00001 0.00009 0.00008 -0.00012 D71 -2.43606 -0.00006 -0.00147 0.00357 0.00209 -2.43398 D72 -0.36839 -0.00016 -0.00213 0.00142 -0.00072 -0.36911 D73 1.70523 0.00004 -0.00166 0.00565 0.00398 1.70921 D74 2.69020 0.00007 0.00319 -0.00149 0.00171 2.69191 D75 -1.46888 -0.00006 0.00377 -0.00467 -0.00091 -1.46978 D76 0.62775 -0.00004 0.00384 -0.00374 0.00010 0.62785 D77 -2.69022 -0.00008 -0.00321 0.00146 -0.00175 -2.69197 D78 1.46844 0.00009 -0.00378 0.00502 0.00125 1.46968 D79 -0.62791 0.00004 -0.00384 0.00384 -0.00001 -0.62792 D80 2.43644 0.00005 0.00149 -0.00373 -0.00222 2.43422 D81 0.36878 0.00016 0.00215 -0.00162 0.00054 0.36932 D82 -1.70478 -0.00005 0.00168 -0.00587 -0.00418 -1.70896 Item Value Threshold Converged? Maximum Force 0.000881 0.000015 NO RMS Force 0.000227 0.000010 NO Maximum Displacement 0.017749 0.000060 NO RMS Displacement 0.004044 0.000040 NO Predicted change in Energy=-2.340567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568015 0.220081 -0.008291 2 6 0 0.656681 -0.409339 0.626385 3 6 0 0.765412 0.113260 2.087118 4 6 0 0.764854 1.666682 2.087173 5 6 0 0.655919 2.189292 0.626456 6 6 0 -0.568400 1.559182 -0.008282 7 1 0 -1.380430 -0.385445 -0.401345 8 1 0 0.626792 -1.502989 0.605875 9 1 0 -0.075647 -0.280578 2.666571 10 1 0 -0.076575 2.059878 2.666527 11 1 0 0.625382 3.282925 0.605994 12 1 0 -1.381163 2.164260 -0.401309 13 6 0 1.872230 0.108654 -0.171167 14 6 0 3.938197 0.890928 0.328041 15 6 0 1.871779 1.672036 -0.171051 16 1 0 1.852808 -0.288112 -1.194689 17 1 0 4.677494 0.891018 1.133067 18 1 0 4.442290 0.891213 -0.655613 19 1 0 1.852322 2.068938 -1.194513 20 8 0 3.108533 -0.242227 0.455952 21 8 0 3.107861 2.023501 0.456304 22 1 0 1.683661 2.056693 2.533148 23 1 0 1.684565 -0.276121 2.532936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516201 0.000000 3 C 2.485996 1.555209 0.000000 4 C 2.874050 2.540761 1.553422 0.000000 5 C 2.403895 2.598632 2.540754 1.555211 0.000000 6 C 1.339101 2.403894 2.874100 2.485972 1.516209 7 H 1.086818 2.281803 3.323521 3.873783 3.439821 8 H 2.184888 1.094251 2.196716 3.501445 3.692454 9 H 2.765497 2.171462 1.094648 2.198628 3.285957 10 H 3.283445 3.285860 2.198630 1.094649 2.171447 11 H 3.344032 3.692453 3.501444 2.196721 1.094250 12 H 2.143713 3.439822 3.873842 3.323479 2.281804 13 C 2.448211 1.543361 2.514939 2.958687 2.538635 14 C 4.568271 3.542322 3.710214 3.710316 3.542336 15 C 2.843810 2.538599 2.958573 2.514933 1.543337 16 H 2.743389 2.182138 3.480487 3.971836 3.299491 17 H 5.410011 4.256124 4.101160 4.101308 4.256200 18 H 5.096331 4.203068 4.652657 4.652716 4.203013 19 H 3.268551 3.299558 3.971794 3.480497 2.182153 20 O 3.734468 2.463443 2.877028 3.434770 3.457842 21 O 4.120708 3.457733 3.434478 2.876932 2.463424 22 H 3.860323 3.282034 2.195234 1.093256 2.170094 23 H 3.431933 2.170076 1.093258 2.195234 3.281926 6 7 8 9 10 6 C 0.000000 7 H 2.143704 0.000000 8 H 3.344035 2.508453 0.000000 9 H 3.283651 3.335501 2.496834 0.000000 10 H 2.765356 4.134184 4.175528 2.340455 0.000000 11 H 2.184889 4.300576 4.785914 4.175640 2.496874 12 H 1.086817 2.549706 4.300584 4.134428 3.335335 13 C 2.843807 3.298017 2.179978 3.463883 3.956971 14 C 4.568270 5.518055 4.095538 4.790834 4.790965 15 C 2.448204 3.855273 3.497769 3.956926 3.463864 16 H 3.268380 3.330570 2.494208 4.316055 4.913711 17 H 5.410040 6.378262 4.734701 5.129973 5.130195 18 H 5.096296 5.966454 4.677775 5.729027 5.729095 19 H 2.743518 4.135674 4.183537 4.913783 4.316057 20 O 4.120731 4.572336 2.787658 3.876508 4.509017 21 O 3.734478 5.165592 4.314418 4.508745 3.876472 22 H 3.431933 4.895298 4.183621 2.928446 1.765284 23 H 3.860308 4.244544 2.517470 1.765283 2.928540 11 12 13 14 15 11 H 0.000000 12 H 2.508444 0.000000 13 C 3.497800 3.855262 0.000000 14 C 4.095565 5.518053 2.264813 0.000000 15 C 2.179970 3.298020 1.563381 2.264797 0.000000 16 H 4.183460 4.135475 1.097906 2.838606 2.211418 17 H 4.734833 6.378306 3.191023 1.092991 3.191042 18 H 4.677684 5.966399 2.729888 1.105299 2.729837 19 H 2.494187 3.330718 2.211413 2.838442 1.097900 20 O 4.314539 5.165602 1.429979 1.410228 2.363703 21 O 2.787698 4.572379 2.363713 1.410188 1.430035 22 H 2.517443 4.244497 3.338223 3.362207 2.737890 23 H 4.183513 4.895298 2.737781 3.361908 3.337950 16 17 18 19 20 16 H 0.000000 17 H 3.845471 0.000000 18 H 2.896001 1.804079 0.000000 19 H 2.357050 3.845351 2.895752 0.000000 20 O 2.074503 2.050456 2.073443 3.105412 0.000000 21 O 3.105557 2.050432 2.073436 2.074521 2.265727 22 H 4.407208 3.504577 4.374537 3.731494 3.410284 23 H 3.731439 3.504208 4.374307 4.406962 2.518471 21 22 23 21 O 0.000000 22 H 2.518477 0.000000 23 H 3.409755 2.332813 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.966328 0.669706 -0.806908 2 6 0 0.813518 1.299331 -0.049632 3 6 0 0.855358 0.776520 1.414469 4 6 0 0.855505 -0.776902 1.414253 5 6 0 0.813590 -1.299301 -0.049995 6 6 0 1.966355 -0.669395 -0.807122 7 1 0 2.734204 1.275093 -1.281298 8 1 0 0.841433 2.392977 -0.072956 9 1 0 1.751624 1.170051 1.904463 10 1 0 1.751918 -1.170404 1.904003 11 1 0 0.841571 -2.392938 -0.073638 12 1 0 2.734257 -1.274612 -1.281686 13 6 0 -0.477704 0.781773 -0.718097 14 6 0 -2.481629 -0.000064 -0.009300 15 6 0 -0.477660 -0.781608 -0.718242 16 1 0 -0.563477 1.178701 -1.738140 17 1 0 -3.134271 -0.000099 0.867449 18 1 0 -3.084153 -0.000060 -0.935934 19 1 0 -0.563604 -1.178349 -1.738338 20 8 0 -1.642911 1.132862 0.032816 21 8 0 -1.642810 -1.132865 0.032787 22 1 0 -0.012703 -1.166755 1.952248 23 1 0 -0.013002 1.166059 1.952449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0483201 1.1568807 1.0543915 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 675.5097713118 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= 6.90D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000022 0.001463 0.000008 Ang= 0.17 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) = -500.588073018 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 -0.000091080 -0.000028650 0.000012442 2 6 -0.000025812 0.000019278 0.000102917 3 6 -0.000041384 0.000016276 0.000025430 4 6 -0.000040907 -0.000015649 0.000024058 5 6 -0.000035342 -0.000022902 0.000102780 6 6 -0.000088559 0.000029694 0.000016213 7 1 0.000003473 0.000001040 -0.000002127 8 1 -0.000018150 0.000008654 -0.000028677 9 1 -0.000012165 0.000010810 0.000008544 10 1 -0.000011846 -0.000011201 0.000008655 11 1 -0.000017033 -0.000008454 -0.000028686 12 1 0.000002980 -0.000001879 -0.000002575 13 6 0.000003845 0.000337802 -0.000208191 14 6 -0.000451405 -0.000010504 -0.000223404 15 6 0.000036130 -0.000329159 -0.000199240 16 1 -0.000019784 -0.000021156 0.000029540 17 1 0.000115121 -0.000000029 0.000106770 18 1 0.000253102 0.000000405 -0.000143061 19 1 -0.000022819 0.000023899 0.000027495 20 8 0.000277693 -0.000127366 0.000207332 21 8 0.000251276 0.000128828 0.000194751 22 1 -0.000033178 0.000024025 -0.000015381 23 1 -0.000034153 -0.000023762 -0.000015582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451405 RMS 0.000119279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262471 RMS 0.000056799 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 2 3 4 5 6 DE= -2.26D-05 DEPred=-2.34D-05 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 1.4270D+00 7.9353D-02 Trust test= 9.66D-01 RLast= 2.65D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.00616 0.00895 0.01160 0.01647 Eigenvalues --- 0.01860 0.01984 0.02768 0.03141 0.03601 Eigenvalues --- 0.04210 0.04405 0.04497 0.04920 0.05055 Eigenvalues --- 0.05128 0.05150 0.05951 0.06561 0.06900 Eigenvalues --- 0.07649 0.07727 0.07761 0.08014 0.08469 Eigenvalues --- 0.08603 0.08733 0.09138 0.09639 0.10569 Eigenvalues --- 0.11340 0.11791 0.12115 0.15912 0.16000 Eigenvalues --- 0.16096 0.19071 0.20758 0.20985 0.24343 Eigenvalues --- 0.24691 0.25607 0.27224 0.28046 0.28246 Eigenvalues --- 0.29359 0.30205 0.31250 0.33616 0.34200 Eigenvalues --- 0.34261 0.34292 0.34293 0.34319 0.34344 Eigenvalues --- 0.34348 0.34442 0.35174 0.35174 0.36965 Eigenvalues --- 0.37544 0.41935 0.51444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.11676256D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96604 0.03128 0.00268 Iteration 1 RMS(Cart)= 0.00074272 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86520 0.00004 -0.00001 0.00021 0.00020 2.86540 R2 2.53053 -0.00004 0.00002 -0.00005 -0.00003 2.53051 R3 2.05379 0.00000 0.00000 -0.00001 -0.00001 2.05378 R4 2.93892 0.00000 0.00002 -0.00004 -0.00002 2.93890 R5 2.06783 -0.00001 0.00001 -0.00004 -0.00003 2.06780 R6 2.91653 0.00025 0.00005 0.00065 0.00070 2.91723 R7 2.93554 -0.00003 0.00001 -0.00011 -0.00010 2.93544 R8 2.06859 0.00001 0.00001 0.00001 0.00002 2.06860 R9 2.06596 -0.00003 -0.00001 -0.00004 -0.00005 2.06590 R10 2.93892 0.00000 0.00002 -0.00004 -0.00002 2.93890 R11 2.06859 0.00001 0.00001 0.00001 0.00002 2.06860 R12 2.06595 -0.00003 -0.00001 -0.00004 -0.00005 2.06590 R13 2.86522 0.00003 -0.00001 0.00021 0.00020 2.86542 R14 2.06783 -0.00001 0.00001 -0.00004 -0.00003 2.06780 R15 2.91648 0.00025 0.00005 0.00067 0.00072 2.91721 R16 2.05379 0.00000 0.00000 -0.00001 -0.00001 2.05378 R17 2.95436 -0.00013 0.00006 -0.00077 -0.00071 2.95366 R18 2.07474 -0.00002 0.00003 -0.00013 -0.00011 2.07463 R19 2.70227 0.00026 -0.00007 0.00087 0.00079 2.70306 R20 2.06545 0.00016 -0.00003 0.00056 0.00053 2.06598 R21 2.08871 0.00024 -0.00001 0.00077 0.00076 2.08947 R22 2.66494 -0.00001 0.00010 -0.00030 -0.00020 2.66475 R23 2.66487 0.00000 0.00009 -0.00020 -0.00011 2.66476 R24 2.07473 -0.00002 0.00003 -0.00012 -0.00010 2.07463 R25 2.70238 0.00024 -0.00007 0.00081 0.00074 2.70311 A1 1.99913 -0.00001 0.00001 -0.00024 -0.00023 1.99891 A2 2.12221 0.00001 -0.00001 0.00012 0.00011 2.12233 A3 2.16150 0.00001 0.00000 0.00012 0.00012 2.16161 A4 1.88614 -0.00004 -0.00006 -0.00023 -0.00029 1.88585 A5 1.96600 -0.00003 0.00001 -0.00047 -0.00046 1.96554 A6 1.85514 0.00003 0.00001 0.00020 0.00021 1.85535 A7 1.93410 0.00000 0.00001 0.00003 0.00004 1.93414 A8 1.89392 0.00006 0.00004 0.00064 0.00068 1.89459 A9 1.92545 -0.00003 -0.00002 -0.00012 -0.00014 1.92532 A10 1.91351 -0.00001 0.00001 -0.00017 -0.00017 1.91334 A11 1.89925 0.00001 0.00000 -0.00001 0.00000 1.89924 A12 1.89876 -0.00001 0.00003 -0.00011 -0.00008 1.89867 A13 1.93852 0.00000 -0.00006 -0.00002 -0.00008 1.93844 A14 1.93527 0.00001 0.00002 0.00031 0.00034 1.93560 A15 1.87756 -0.00001 0.00000 0.00000 0.00000 1.87755 A16 1.91350 -0.00001 0.00001 -0.00017 -0.00017 1.91333 A17 1.93852 0.00000 -0.00006 -0.00003 -0.00009 1.93843 A18 1.93527 0.00001 0.00002 0.00031 0.00034 1.93561 A19 1.89922 0.00001 0.00000 -0.00001 0.00000 1.89922 A20 1.89878 -0.00001 0.00003 -0.00011 -0.00008 1.89870 A21 1.87756 -0.00001 0.00000 0.00000 0.00000 1.87756 A22 1.88610 -0.00004 -0.00006 -0.00023 -0.00028 1.88582 A23 1.93410 0.00000 0.00001 0.00003 0.00004 1.93414 A24 1.89393 0.00006 0.00004 0.00063 0.00067 1.89460 A25 1.96599 -0.00003 0.00001 -0.00046 -0.00045 1.96554 A26 1.85515 0.00003 0.00001 0.00021 0.00022 1.85537 A27 1.92547 -0.00003 -0.00002 -0.00013 -0.00015 1.92532 A28 1.99913 -0.00001 0.00001 -0.00023 -0.00022 1.99891 A29 2.16151 0.00001 0.00000 0.00011 0.00011 2.16162 A30 2.12221 0.00001 -0.00001 0.00013 0.00012 2.12232 A31 1.91278 -0.00002 -0.00001 -0.00012 -0.00013 1.91266 A32 1.92466 -0.00004 0.00000 -0.00045 -0.00045 1.92422 A33 1.95190 0.00004 0.00010 0.00023 0.00033 1.95223 A34 1.94062 0.00003 -0.00015 0.00053 0.00038 1.94100 A35 1.81893 0.00001 0.00005 -0.00002 0.00003 1.81896 A36 1.91289 -0.00002 0.00000 -0.00012 -0.00013 1.91276 A37 1.92516 -0.00008 0.00016 -0.00138 -0.00122 1.92393 A38 1.90837 -0.00006 -0.00008 -0.00049 -0.00057 1.90780 A39 1.90839 -0.00006 -0.00007 -0.00051 -0.00058 1.90780 A40 1.92756 0.00008 -0.00005 0.00123 0.00118 1.92873 A41 1.92760 0.00008 -0.00004 0.00118 0.00114 1.92874 A42 1.86574 0.00004 0.00008 -0.00001 0.00007 1.86581 A43 1.91285 -0.00002 -0.00001 -0.00016 -0.00017 1.91268 A44 1.92472 -0.00004 0.00001 -0.00048 -0.00047 1.92425 A45 1.95185 0.00004 0.00010 0.00026 0.00036 1.95221 A46 1.94062 0.00003 -0.00014 0.00054 0.00039 1.94101 A47 1.81889 0.00001 0.00005 -0.00001 0.00004 1.81893 A48 1.91285 -0.00002 0.00000 -0.00011 -0.00011 1.91274 A49 1.84595 -0.00007 -0.00014 -0.00026 -0.00040 1.84555 A50 1.84592 -0.00006 -0.00014 -0.00026 -0.00040 1.84552 D1 1.00332 0.00005 0.00003 0.00054 0.00057 1.00389 D2 -3.13733 0.00001 0.00001 0.00011 0.00012 -3.13721 D3 -1.02677 -0.00002 0.00001 -0.00019 -0.00018 -1.02695 D4 -2.11130 0.00004 0.00000 0.00050 0.00050 -2.11080 D5 0.03124 0.00000 -0.00002 0.00007 0.00005 0.03129 D6 2.14180 -0.00003 -0.00003 -0.00023 -0.00025 2.14154 D7 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D8 -3.11391 -0.00001 -0.00003 -0.00005 -0.00008 -3.11399 D9 3.11389 0.00001 0.00003 0.00006 0.00010 3.11398 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 -0.95167 -0.00005 -0.00002 -0.00058 -0.00060 -0.95227 D12 1.17165 -0.00005 -0.00009 -0.00072 -0.00081 1.17084 D13 -3.07068 -0.00005 -0.00007 -0.00079 -0.00086 -3.07154 D14 -3.11355 0.00001 -0.00001 0.00014 0.00013 -3.11342 D15 -0.99024 0.00001 -0.00007 0.00000 -0.00007 -0.99031 D16 1.05062 0.00000 -0.00006 -0.00007 -0.00013 1.05050 D17 1.05304 0.00000 -0.00002 -0.00014 -0.00016 1.05288 D18 -3.10683 0.00000 -0.00008 -0.00028 -0.00036 -3.10719 D19 -1.06597 -0.00001 -0.00007 -0.00035 -0.00042 -1.06639 D20 0.97237 0.00001 -0.00002 0.00023 0.00022 0.97258 D21 -1.16948 0.00001 0.00017 -0.00005 0.00012 -1.16936 D22 2.98044 0.00004 0.00010 0.00027 0.00037 2.98081 D23 -1.05249 0.00001 0.00003 0.00009 0.00011 -1.05238 D24 3.08885 0.00001 0.00021 -0.00019 0.00002 3.08887 D25 0.95558 0.00004 0.00014 0.00013 0.00027 0.95585 D26 3.10879 -0.00002 0.00000 -0.00028 -0.00028 3.10851 D27 0.96695 -0.00002 0.00018 -0.00056 -0.00038 0.96657 D28 -1.16632 0.00001 0.00011 -0.00024 -0.00013 -1.16645 D29 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00008 D30 2.09943 0.00001 -0.00003 -0.00011 -0.00014 2.09929 D31 -2.09704 0.00001 -0.00005 0.00008 0.00003 -2.09701 D32 -2.09970 -0.00001 0.00003 0.00017 0.00020 -2.09950 D33 -0.00015 0.00000 0.00000 0.00003 0.00003 -0.00012 D34 2.08657 0.00001 -0.00002 0.00021 0.00019 2.08676 D35 2.09678 -0.00001 0.00005 -0.00002 0.00004 2.09681 D36 -2.08686 0.00000 0.00002 -0.00016 -0.00013 -2.08700 D37 -0.00014 0.00000 0.00000 0.00003 0.00003 -0.00011 D38 0.95183 0.00005 0.00002 0.00054 0.00056 0.95239 D39 3.11369 -0.00001 0.00001 -0.00018 -0.00017 3.11351 D40 -1.05287 0.00000 0.00002 0.00008 0.00010 -1.05277 D41 -1.17146 0.00005 0.00009 0.00068 0.00077 -1.17069 D42 0.99039 -0.00001 0.00007 -0.00003 0.00004 0.99043 D43 3.10702 0.00000 0.00008 0.00023 0.00031 3.10733 D44 3.07086 0.00005 0.00007 0.00075 0.00082 3.07168 D45 -1.05048 0.00000 0.00006 0.00003 0.00009 -1.05038 D46 1.06615 0.00001 0.00007 0.00030 0.00036 1.06652 D47 -1.00330 -0.00005 -0.00003 -0.00056 -0.00059 -1.00389 D48 2.11126 -0.00004 0.00000 -0.00049 -0.00049 2.11077 D49 3.13737 -0.00001 -0.00001 -0.00013 -0.00015 3.13722 D50 -0.03126 0.00000 0.00002 -0.00006 -0.00004 -0.03130 D51 1.02679 0.00002 -0.00001 0.00017 0.00016 1.02695 D52 -2.14184 0.00003 0.00003 0.00024 0.00027 -2.14157 D53 1.05256 -0.00001 -0.00003 -0.00009 -0.00012 1.05244 D54 -3.08870 -0.00001 -0.00021 0.00016 -0.00005 -3.08875 D55 -0.95547 -0.00004 -0.00014 -0.00014 -0.00028 -0.95575 D56 -0.97226 -0.00001 0.00001 -0.00025 -0.00023 -0.97249 D57 1.16966 -0.00001 -0.00016 0.00000 -0.00016 1.16950 D58 -2.98030 -0.00004 -0.00010 -0.00030 -0.00039 -2.98069 D59 -3.10869 0.00002 0.00000 0.00026 0.00026 -3.10843 D60 -0.96677 0.00002 -0.00018 0.00051 0.00033 -0.96644 D61 1.16646 -0.00001 -0.00011 0.00021 0.00010 1.16656 D62 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D63 -2.13253 0.00004 0.00009 0.00037 0.00046 -2.13207 D64 2.09135 0.00004 0.00014 0.00024 0.00038 2.09173 D65 2.13227 -0.00004 -0.00009 -0.00029 -0.00039 2.13188 D66 -0.00019 0.00000 -0.00001 0.00007 0.00006 -0.00013 D67 -2.05949 0.00000 0.00004 -0.00007 -0.00002 -2.05951 D68 -2.09155 -0.00004 -0.00014 -0.00019 -0.00033 -2.09188 D69 2.05918 0.00000 -0.00005 0.00017 0.00012 2.05929 D70 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00009 D71 -2.43398 -0.00004 -0.00012 -0.00040 -0.00052 -2.43450 D72 -0.36911 -0.00004 -0.00005 -0.00044 -0.00049 -0.36960 D73 1.70921 0.00000 -0.00019 0.00010 -0.00009 1.70912 D74 2.69191 0.00000 0.00005 -0.00011 -0.00006 2.69185 D75 -1.46978 -0.00009 0.00016 -0.00136 -0.00120 -1.47099 D76 0.62785 0.00008 0.00013 0.00076 0.00089 0.62874 D77 -2.69197 0.00000 -0.00005 0.00012 0.00007 -2.69190 D78 1.46968 0.00009 -0.00017 0.00141 0.00124 1.47093 D79 -0.62792 -0.00009 -0.00013 -0.00074 -0.00087 -0.62879 D80 2.43422 0.00004 0.00013 0.00031 0.00043 2.43465 D81 0.36932 0.00004 0.00006 0.00037 0.00042 0.36975 D82 -1.70896 0.00000 0.00020 -0.00020 0.00000 -1.70897 Item Value Threshold Converged? Maximum Force 0.000262 0.000015 NO RMS Force 0.000057 0.000010 NO Maximum Displacement 0.003547 0.000060 NO RMS Displacement 0.000743 0.000040 NO Predicted change in Energy=-1.382281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568144 0.220085 -0.008059 2 6 0 0.656791 -0.409065 0.626675 3 6 0 0.764621 0.113284 2.087555 4 6 0 0.764088 1.666652 2.087610 5 6 0 0.656022 2.189018 0.626753 6 6 0 -0.568538 1.559172 -0.008031 7 1 0 -1.380474 -0.385543 -0.401121 8 1 0 0.626745 -1.502691 0.605926 9 1 0 -0.076936 -0.280462 2.666365 10 1 0 -0.077811 2.059774 2.666347 11 1 0 0.625323 3.282626 0.606063 12 1 0 -1.381226 2.164344 -0.401058 13 6 0 1.872674 0.108854 -0.171133 14 6 0 3.938961 0.890913 0.326667 15 6 0 1.872227 1.671862 -0.171032 16 1 0 1.852826 -0.288293 -1.194438 17 1 0 4.678672 0.891034 1.131694 18 1 0 4.444167 0.891178 -0.656868 19 1 0 1.852283 2.069138 -1.194284 20 8 0 3.109557 -0.242172 0.455718 21 8 0 3.108885 2.023482 0.455991 22 1 0 1.682492 2.056984 2.534067 23 1 0 1.683345 -0.276446 2.533881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516306 0.000000 3 C 2.485813 1.555200 0.000000 4 C 2.873887 2.540560 1.553368 0.000000 5 C 2.403802 2.598084 2.540552 1.555200 0.000000 6 C 1.339087 2.403798 2.873914 2.485791 1.516313 7 H 1.086814 2.281966 3.323217 3.873556 3.439798 8 H 2.184650 1.094235 2.196726 3.501283 3.691884 9 H 2.764846 2.171458 1.094657 2.198528 3.285662 10 H 3.282884 3.285586 2.198526 1.094658 2.171441 11 H 3.343750 3.691883 3.501278 2.196728 1.094234 12 H 2.143756 3.439794 3.873589 3.323182 2.281969 13 C 2.448787 1.543733 2.515844 2.959327 2.538493 14 C 4.569031 3.542963 3.712394 3.712480 3.542995 15 C 2.844227 2.538480 2.959252 2.515843 1.543719 16 H 2.743545 2.182095 3.480938 3.972279 3.299416 17 H 5.410941 4.256856 4.103457 4.103575 4.256928 18 H 5.098488 4.205036 4.655753 4.655803 4.205010 19 H 3.268729 3.299483 3.972259 3.480948 2.182107 20 O 3.735540 2.464374 2.878883 3.436263 3.458290 21 O 4.121665 3.458205 3.436049 2.878817 2.464365 22 H 3.860306 3.282012 2.195411 1.093228 2.170004 23 H 3.431793 2.169985 1.093230 2.195409 3.281927 6 7 8 9 10 6 C 0.000000 7 H 2.143753 0.000000 8 H 3.343748 2.508205 0.000000 9 H 3.283034 3.334625 2.496881 0.000000 10 H 2.764726 4.133506 4.175271 2.340236 0.000000 11 H 2.184653 4.300361 4.785317 4.175357 2.496905 12 H 1.086814 2.549886 4.300361 4.133681 3.334486 13 C 2.844212 3.298530 2.180192 3.464670 3.957496 14 C 4.569041 5.518642 4.096108 4.793092 4.793203 15 C 2.448797 3.855636 3.497524 3.957478 3.464657 16 H 3.268592 3.330622 2.493862 4.316230 4.913903 17 H 5.410969 6.379061 4.735447 5.132584 5.132762 18 H 5.098472 5.968406 4.679526 5.732101 5.732160 19 H 2.743654 4.135854 4.183379 4.913971 4.316228 20 O 4.121685 4.573304 2.788517 3.878423 4.510560 21 O 3.735551 5.166468 4.314788 4.510362 3.878405 22 H 3.431794 4.895205 4.183732 2.928608 1.765268 23 H 3.860283 4.244188 2.517358 1.765265 2.928676 11 12 13 14 15 11 H 0.000000 12 H 2.508204 0.000000 13 C 3.497534 3.855615 0.000000 14 C 4.096162 5.518658 2.264721 0.000000 15 C 2.180185 3.298546 1.563008 2.264723 0.000000 16 H 4.183303 4.135694 1.097849 2.838352 2.211321 17 H 4.735571 6.379106 3.191048 1.093271 3.191068 18 H 4.679485 5.968382 2.731399 1.105701 2.731369 19 H 2.493839 3.330743 2.211327 2.838262 1.097848 20 O 4.314883 5.166479 1.430399 1.410123 2.363753 21 O 2.788556 4.573343 2.363747 1.410129 1.430425 22 H 2.517340 4.244154 3.339085 3.365113 2.738956 23 H 4.183645 4.895193 2.738869 3.364866 3.338883 16 17 18 19 20 16 H 0.000000 17 H 3.845400 0.000000 18 H 2.897443 1.803870 0.000000 19 H 2.357430 3.845331 2.897286 0.000000 20 O 2.074733 2.050175 2.074491 3.105704 0.000000 21 O 3.105785 2.050181 2.074499 2.074739 2.265654 22 H 4.408070 3.507590 4.378130 3.732235 3.412062 23 H 3.732188 3.507295 4.377940 4.407893 2.520717 21 22 23 21 O 0.000000 22 H 2.520738 0.000000 23 H 3.411665 2.333431 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.966221 0.669666 -0.807798 2 6 0 0.813595 1.299054 -0.049834 3 6 0 0.857143 0.776547 1.414316 4 6 0 0.857257 -0.776821 1.414161 5 6 0 0.813663 -1.299030 -0.050095 6 6 0 1.966252 -0.669421 -0.807944 7 1 0 2.733756 1.275133 -1.282629 8 1 0 0.841634 2.392674 -0.073467 9 1 0 1.754107 1.170000 1.903115 10 1 0 1.754340 -1.170236 1.902774 11 1 0 0.841762 -2.392642 -0.073956 12 1 0 2.733817 -1.274753 -1.282897 13 6 0 -0.478353 0.781552 -0.717795 14 6 0 -2.482358 -0.000034 -0.009243 15 6 0 -0.478322 -0.781456 -0.717897 16 1 0 -0.564234 1.178824 -1.737635 17 1 0 -3.134932 -0.000065 0.867905 18 1 0 -3.086482 -0.000042 -0.935315 19 1 0 -0.564318 -1.178607 -1.737773 20 8 0 -1.643752 1.132819 0.033534 21 8 0 -1.643671 -1.132835 0.033510 22 1 0 -0.010208 -1.166972 1.953081 23 1 0 -0.010443 1.166459 1.953217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484367 1.1561890 1.0539116 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 675.4258681959 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= 6.90D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000241 0.000002 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) = -500.588074321 A.U. after 7 cycles NFock= 7 Conv=0.38D-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 -0.000002547 -0.000010852 -0.000007468 2 6 -0.000015576 -0.000037018 0.000031828 3 6 0.000012609 0.000001931 -0.000031166 4 6 0.000011862 -0.000002067 -0.000031957 5 6 -0.000021299 0.000035886 0.000032779 6 6 0.000000073 0.000012152 -0.000007567 7 1 0.000005708 -0.000007549 0.000004078 8 1 0.000011172 -0.000006330 -0.000011633 9 1 -0.000000137 -0.000000953 -0.000000346 10 1 0.000000340 0.000000998 0.000000327 11 1 0.000011191 0.000006577 -0.000011562 12 1 0.000005603 0.000007384 0.000003769 13 6 -0.000027702 0.000157077 -0.000031392 14 6 -0.000018941 0.000004141 0.000098930 15 6 -0.000009663 -0.000155095 -0.000025328 16 1 -0.000001665 -0.000012908 0.000003788 17 1 0.000019862 0.000000442 -0.000005050 18 1 -0.000040523 0.000000285 -0.000026098 19 1 -0.000004046 0.000012874 0.000003256 20 8 0.000033114 -0.000077740 0.000000141 21 8 0.000028156 0.000070769 -0.000006395 22 1 0.000001403 0.000003247 0.000008363 23 1 0.000001007 -0.000003250 0.000008702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157077 RMS 0.000035425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066016 RMS 0.000013551 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 2 3 4 5 6 7 DE= -1.30D-06 DEPred=-1.38D-06 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 4.97D-03 DXNew= 1.4270D+00 1.4905D-02 Trust test= 9.42D-01 RLast= 4.97D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.00616 0.00910 0.01160 0.01647 Eigenvalues --- 0.01861 0.01979 0.02735 0.03140 0.03600 Eigenvalues --- 0.04211 0.04405 0.04526 0.04920 0.05058 Eigenvalues --- 0.05131 0.05150 0.05964 0.06559 0.06876 Eigenvalues --- 0.07649 0.07738 0.07760 0.08137 0.08466 Eigenvalues --- 0.08705 0.08986 0.09557 0.09842 0.10565 Eigenvalues --- 0.11341 0.11794 0.12093 0.15913 0.16015 Eigenvalues --- 0.16098 0.19069 0.20746 0.20802 0.24341 Eigenvalues --- 0.24534 0.25606 0.27078 0.27616 0.28045 Eigenvalues --- 0.29246 0.30302 0.30993 0.33608 0.34197 Eigenvalues --- 0.34261 0.34292 0.34293 0.34319 0.34348 Eigenvalues --- 0.34367 0.34468 0.35174 0.35175 0.36780 Eigenvalues --- 0.37539 0.41685 0.51542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-7.16122340D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93473 0.06469 -0.00108 0.00166 Iteration 1 RMS(Cart)= 0.00017856 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86540 0.00000 -0.00001 0.00004 0.00003 2.86543 R2 2.53051 0.00002 0.00000 0.00005 0.00005 2.53056 R3 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R4 2.93890 -0.00002 0.00000 -0.00006 -0.00006 2.93884 R5 2.06780 0.00001 0.00000 0.00001 0.00002 2.06782 R6 2.91723 0.00000 -0.00004 0.00008 0.00003 2.91727 R7 2.93544 0.00001 0.00001 0.00002 0.00003 2.93547 R8 2.06860 0.00000 0.00000 0.00000 0.00000 2.06860 R9 2.06590 0.00001 0.00000 0.00001 0.00001 2.06592 R10 2.93890 -0.00002 0.00000 -0.00006 -0.00006 2.93884 R11 2.06860 0.00000 0.00000 0.00000 0.00000 2.06860 R12 2.06590 0.00001 0.00000 0.00001 0.00001 2.06591 R13 2.86542 0.00000 -0.00001 0.00004 0.00002 2.86544 R14 2.06780 0.00001 0.00000 0.00001 0.00002 2.06782 R15 2.91721 0.00000 -0.00005 0.00009 0.00005 2.91725 R16 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R17 2.95366 -0.00007 0.00006 -0.00040 -0.00033 2.95333 R18 2.07463 0.00000 0.00001 -0.00002 0.00000 2.07463 R19 2.70306 0.00004 -0.00005 0.00021 0.00015 2.70322 R20 2.06598 0.00001 -0.00003 0.00010 0.00007 2.06605 R21 2.08947 0.00001 -0.00004 0.00011 0.00007 2.08954 R22 2.66475 0.00001 0.00002 0.00000 0.00002 2.66476 R23 2.66476 0.00000 0.00002 -0.00002 0.00000 2.66476 R24 2.07463 0.00000 0.00001 -0.00001 0.00000 2.07463 R25 2.70311 0.00003 -0.00005 0.00018 0.00013 2.70324 A1 1.99891 0.00000 0.00002 -0.00001 0.00001 1.99891 A2 2.12233 -0.00001 -0.00001 -0.00006 -0.00006 2.12226 A3 2.16161 0.00001 -0.00001 0.00006 0.00006 2.16167 A4 1.88585 0.00001 0.00002 -0.00004 -0.00002 1.88583 A5 1.96554 0.00000 0.00003 0.00003 0.00005 1.96560 A6 1.85535 0.00000 0.00000 -0.00001 -0.00001 1.85534 A7 1.93414 0.00001 0.00000 0.00013 0.00013 1.93427 A8 1.89459 -0.00002 -0.00005 -0.00003 -0.00008 1.89451 A9 1.92532 0.00000 0.00001 -0.00008 -0.00008 1.92524 A10 1.91334 0.00000 0.00001 0.00001 0.00002 1.91336 A11 1.89924 0.00000 0.00000 -0.00004 -0.00004 1.89921 A12 1.89867 0.00000 0.00001 0.00004 0.00005 1.89872 A13 1.93844 0.00000 0.00000 -0.00004 -0.00003 1.93840 A14 1.93560 0.00000 -0.00002 0.00006 0.00004 1.93564 A15 1.87755 0.00000 0.00000 -0.00004 -0.00004 1.87751 A16 1.91333 0.00000 0.00001 0.00001 0.00002 1.91335 A17 1.93843 0.00000 0.00000 -0.00004 -0.00003 1.93840 A18 1.93561 0.00000 -0.00002 0.00006 0.00004 1.93565 A19 1.89922 0.00000 0.00000 -0.00003 -0.00003 1.89919 A20 1.89870 0.00000 0.00001 0.00004 0.00004 1.89874 A21 1.87756 0.00000 0.00000 -0.00004 -0.00004 1.87751 A22 1.88582 0.00001 0.00002 -0.00003 -0.00001 1.88581 A23 1.93414 0.00001 0.00000 0.00013 0.00013 1.93427 A24 1.89460 -0.00002 -0.00005 -0.00003 -0.00008 1.89452 A25 1.96554 0.00000 0.00003 0.00003 0.00005 1.96559 A26 1.85537 0.00000 0.00000 -0.00001 -0.00002 1.85535 A27 1.92532 0.00000 0.00001 -0.00009 -0.00008 1.92524 A28 1.99891 0.00000 0.00001 -0.00001 0.00001 1.99891 A29 2.16162 0.00001 -0.00001 0.00006 0.00005 2.16167 A30 2.12232 -0.00001 -0.00001 -0.00006 -0.00006 2.12226 A31 1.91266 0.00001 0.00000 0.00008 0.00008 1.91274 A32 1.92422 0.00000 0.00002 -0.00012 -0.00010 1.92412 A33 1.95223 -0.00003 -0.00003 -0.00008 -0.00012 1.95212 A34 1.94100 -0.00001 -0.00003 0.00014 0.00012 1.94112 A35 1.81896 0.00002 -0.00001 0.00008 0.00008 1.81904 A36 1.91276 0.00000 0.00004 -0.00009 -0.00005 1.91271 A37 1.92393 0.00002 0.00009 -0.00006 0.00003 1.92396 A38 1.90780 0.00001 0.00003 0.00026 0.00029 1.90809 A39 1.90780 0.00001 0.00003 0.00025 0.00028 1.90809 A40 1.92873 -0.00004 -0.00007 -0.00028 -0.00035 1.92838 A41 1.92874 -0.00004 -0.00007 -0.00028 -0.00036 1.92838 A42 1.86581 0.00004 -0.00001 0.00013 0.00012 1.86592 A43 1.91268 0.00001 0.00001 0.00006 0.00007 1.91275 A44 1.92425 0.00000 0.00003 -0.00014 -0.00011 1.92413 A45 1.95221 -0.00003 -0.00004 -0.00007 -0.00011 1.95210 A46 1.94101 -0.00001 -0.00003 0.00014 0.00011 1.94112 A47 1.81893 0.00002 -0.00001 0.00010 0.00010 1.81903 A48 1.91274 0.00000 0.00003 -0.00008 -0.00004 1.91270 A49 1.84555 -0.00004 0.00000 -0.00021 -0.00020 1.84534 A50 1.84552 -0.00003 0.00000 -0.00020 -0.00019 1.84533 D1 1.00389 -0.00001 -0.00004 0.00002 -0.00002 1.00387 D2 -3.13721 0.00001 -0.00001 0.00018 0.00017 -3.13704 D3 -1.02695 0.00002 0.00001 0.00008 0.00010 -1.02686 D4 -2.11080 -0.00001 -0.00003 0.00003 0.00000 -2.11080 D5 0.03129 0.00001 0.00000 0.00018 0.00019 0.03147 D6 2.14154 0.00001 0.00003 0.00009 0.00011 2.14166 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 -3.11399 0.00000 0.00001 0.00000 0.00002 -3.11397 D9 3.11398 0.00000 -0.00001 -0.00001 -0.00002 3.11396 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 -0.95227 0.00000 0.00004 -0.00004 0.00000 -0.95228 D12 1.17084 0.00000 0.00005 -0.00011 -0.00006 1.17078 D13 -3.07154 0.00000 0.00006 -0.00016 -0.00010 -3.07164 D14 -3.11342 -0.00001 -0.00001 -0.00013 -0.00014 -3.11356 D15 -0.99031 0.00000 0.00000 -0.00020 -0.00019 -0.99050 D16 1.05050 -0.00001 0.00001 -0.00025 -0.00024 1.05026 D17 1.05288 0.00000 0.00002 -0.00009 -0.00007 1.05281 D18 -3.10719 0.00000 0.00003 -0.00016 -0.00013 -3.10732 D19 -1.06639 0.00000 0.00004 -0.00021 -0.00017 -1.06656 D20 0.97258 0.00000 -0.00002 -0.00004 -0.00006 0.97253 D21 -1.16936 -0.00001 0.00000 -0.00019 -0.00020 -1.16955 D22 2.98081 0.00001 -0.00004 0.00006 0.00002 2.98083 D23 -1.05238 0.00000 -0.00002 0.00003 0.00002 -1.05236 D24 3.08887 0.00000 0.00000 -0.00012 -0.00012 3.08875 D25 0.95585 0.00002 -0.00004 0.00013 0.00010 0.95595 D26 3.10851 0.00000 0.00002 -0.00006 -0.00005 3.10846 D27 0.96657 -0.00001 0.00003 -0.00022 -0.00018 0.96639 D28 -1.16645 0.00001 -0.00001 0.00004 0.00003 -1.16641 D29 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D30 2.09929 0.00000 0.00001 -0.00003 -0.00002 2.09927 D31 -2.09701 0.00000 0.00000 -0.00007 -0.00007 -2.09708 D32 -2.09950 0.00000 -0.00001 0.00009 0.00008 -2.09942 D33 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 D34 2.08676 0.00000 -0.00001 -0.00001 -0.00002 2.08674 D35 2.09681 0.00000 0.00000 0.00013 0.00012 2.09694 D36 -2.08700 0.00000 0.00001 0.00007 0.00008 -2.08692 D37 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 D38 0.95239 0.00000 -0.00004 0.00001 -0.00003 0.95236 D39 3.11351 0.00001 0.00001 0.00010 0.00011 3.11363 D40 -1.05277 0.00000 -0.00002 0.00006 0.00004 -1.05273 D41 -1.17069 0.00000 -0.00005 0.00006 0.00002 -1.17068 D42 0.99043 0.00000 0.00000 0.00016 0.00016 0.99059 D43 3.10733 0.00000 -0.00003 0.00011 0.00009 3.10742 D44 3.07168 0.00000 -0.00005 0.00011 0.00006 3.07174 D45 -1.05038 0.00001 -0.00001 0.00021 0.00020 -1.05018 D46 1.06652 0.00000 -0.00003 0.00017 0.00013 1.06665 D47 -1.00389 0.00001 0.00004 -0.00001 0.00003 -1.00387 D48 2.11077 0.00001 0.00002 -0.00001 0.00001 2.11078 D49 3.13722 -0.00001 0.00001 -0.00017 -0.00016 3.13706 D50 -0.03130 -0.00001 0.00000 -0.00018 -0.00018 -0.03148 D51 1.02695 -0.00002 -0.00001 -0.00007 -0.00009 1.02686 D52 -2.14157 -0.00001 -0.00003 -0.00007 -0.00010 -2.14167 D53 1.05244 0.00000 0.00002 -0.00005 -0.00003 1.05241 D54 -3.08875 0.00000 0.00000 0.00007 0.00007 -3.08867 D55 -0.95575 -0.00002 0.00004 -0.00017 -0.00013 -0.95588 D56 -0.97249 0.00000 0.00002 0.00001 0.00003 -0.97246 D57 1.16950 0.00000 0.00001 0.00013 0.00014 1.16964 D58 -2.98069 -0.00002 0.00004 -0.00011 -0.00007 -2.98076 D59 -3.10843 0.00001 -0.00001 0.00004 0.00003 -3.10840 D60 -0.96644 0.00001 -0.00003 0.00016 0.00013 -0.96630 D61 1.16656 -0.00002 0.00001 -0.00008 -0.00007 1.16649 D62 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00005 D63 -2.13207 0.00000 -0.00002 0.00006 0.00004 -2.13203 D64 2.09173 -0.00001 -0.00004 0.00002 -0.00002 2.09171 D65 2.13188 0.00000 0.00001 0.00001 0.00003 2.13191 D66 -0.00013 0.00000 0.00000 0.00006 0.00005 -0.00008 D67 -2.05951 -0.00001 -0.00003 0.00002 -0.00001 -2.05952 D68 -2.09188 0.00001 0.00004 0.00003 0.00007 -2.09181 D69 2.05929 0.00001 0.00002 0.00007 0.00009 2.05938 D70 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00006 D71 -2.43450 0.00000 0.00000 -0.00017 -0.00017 -2.43467 D72 -0.36960 0.00002 -0.00001 -0.00006 -0.00008 -0.36968 D73 1.70912 0.00002 -0.00003 0.00011 0.00007 1.70920 D74 2.69185 0.00002 0.00007 0.00064 0.00071 2.69256 D75 -1.47099 0.00003 0.00016 0.00055 0.00071 -1.47027 D76 0.62874 -0.00002 0.00002 0.00013 0.00016 0.62889 D77 -2.69190 -0.00002 -0.00007 -0.00063 -0.00070 -2.69260 D78 1.47093 -0.00003 -0.00016 -0.00053 -0.00069 1.47023 D79 -0.62879 0.00002 -0.00003 -0.00011 -0.00014 -0.62893 D80 2.43465 0.00000 0.00001 0.00012 0.00012 2.43477 D81 0.36975 -0.00002 0.00002 0.00002 0.00003 0.36978 D82 -1.70897 -0.00002 0.00004 -0.00017 -0.00013 -1.70909 Item Value Threshold Converged? Maximum Force 0.000066 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.001446 0.000060 NO RMS Displacement 0.000179 0.000040 NO Predicted change in Energy=-1.028869D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568134 0.220075 -0.008083 2 6 0 0.656797 -0.409100 0.626673 3 6 0 0.764589 0.113267 2.087516 4 6 0 0.764078 1.666652 2.087574 5 6 0 0.656033 2.189047 0.626758 6 6 0 -0.568524 1.559189 -0.008051 7 1 0 -1.380436 -0.385599 -0.401128 8 1 0 0.626870 -1.502733 0.605793 9 1 0 -0.077034 -0.280433 2.666263 10 1 0 -0.077856 2.059754 2.666275 11 1 0 0.625459 3.282664 0.605945 12 1 0 -1.381179 2.164412 -0.401060 13 6 0 1.872710 0.108941 -0.171046 14 6 0 3.938895 0.890928 0.326817 15 6 0 1.872265 1.671773 -0.170958 16 1 0 1.852939 -0.288331 -1.194301 17 1 0 4.679193 0.891076 1.131352 18 1 0 4.443402 0.891169 -0.657118 19 1 0 1.852347 2.069152 -1.194168 20 8 0 3.109565 -0.242211 0.455973 21 8 0 3.108897 2.023547 0.456183 22 1 0 1.682434 2.057013 2.534120 23 1 0 1.683239 -0.276522 2.533958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516322 0.000000 3 C 2.485778 1.555168 0.000000 4 C 2.873874 2.540568 1.553385 0.000000 5 C 2.403843 2.598147 2.540564 1.555170 0.000000 6 C 1.339115 2.403840 2.873897 2.485763 1.516325 7 H 1.086812 2.281939 3.323154 3.873540 3.439848 8 H 2.184708 1.094243 2.196799 3.501357 3.691955 9 H 2.764744 2.171402 1.094658 2.198520 3.285620 10 H 3.282831 3.285563 2.198519 1.094658 2.171391 11 H 3.343822 3.691955 3.501356 2.196801 1.094242 12 H 2.143809 3.439846 3.873568 3.323130 2.281940 13 C 2.448801 1.543751 2.515762 2.959204 2.538432 14 C 4.568973 3.542902 3.712282 3.712341 3.542917 15 C 2.844206 2.538427 2.959154 2.515764 1.543743 16 H 2.743572 2.182038 3.480821 3.972188 3.299431 17 H 5.411376 4.257326 4.104066 4.104144 4.257365 18 H 5.097755 4.204426 4.655299 4.655333 4.204400 19 H 3.268733 3.299475 3.972173 3.480828 2.182044 20 O 3.735576 2.464359 2.878752 3.436159 3.458324 21 O 4.121725 3.458270 3.436015 2.878712 2.464351 22 H 3.860336 3.282072 2.195460 1.093235 2.170014 23 H 3.431802 2.169999 1.093236 2.195459 3.282011 6 7 8 9 10 6 C 0.000000 7 H 2.143808 0.000000 8 H 3.343822 2.508219 0.000000 9 H 3.282945 3.334487 2.497005 0.000000 10 H 2.764659 4.133452 4.175349 2.340187 0.000000 11 H 2.184708 4.300461 4.785398 4.175412 2.497022 12 H 1.086811 2.550011 4.300462 4.133586 3.334389 13 C 2.844189 3.298555 2.180158 3.464598 3.957369 14 C 4.568976 5.518579 4.095968 4.792993 4.793068 15 C 2.448809 3.855622 3.497405 3.957360 3.464591 16 H 3.268639 3.330660 2.493663 4.316111 4.913809 17 H 5.411390 6.379459 4.735805 5.133233 5.133352 18 H 5.097738 5.967642 4.678849 5.731654 5.731692 19 H 2.743638 4.135891 4.183303 4.913857 4.316108 20 O 4.121735 4.573324 2.788393 3.878306 4.510446 21 O 3.735581 5.166534 4.314799 4.510314 3.878300 22 H 3.431803 4.895223 4.183832 2.928625 1.765245 23 H 3.860321 4.244141 2.517405 1.765243 2.928677 11 12 13 14 15 11 H 0.000000 12 H 2.508215 0.000000 13 C 3.497409 3.855601 0.000000 14 C 4.095995 5.518583 2.264618 0.000000 15 C 2.180154 3.298566 1.562832 2.264610 0.000000 16 H 4.183253 4.135783 1.097846 2.838251 2.211247 17 H 4.735875 6.379481 3.191289 1.093305 3.191292 18 H 4.678810 5.967617 2.730678 1.105738 2.730648 19 H 2.493647 3.330733 2.211249 2.838185 1.097846 20 O 4.314861 5.166539 1.430480 1.410132 2.363745 21 O 2.788417 4.573346 2.363746 1.410128 1.430493 22 H 2.517395 4.244118 3.339029 3.365050 2.738958 23 H 4.183771 4.895217 2.738892 3.364876 3.338885 16 17 18 19 20 16 H 0.000000 17 H 3.845436 0.000000 18 H 2.896599 1.803947 0.000000 19 H 2.357483 3.845383 2.896486 0.000000 20 O 2.074764 2.050416 2.074281 3.105795 0.000000 21 O 3.105851 2.050408 2.074276 2.074767 2.265759 22 H 4.408042 3.508238 4.377915 3.732178 3.412013 23 H 3.732138 3.508037 4.377781 4.407914 2.520635 21 22 23 21 O 0.000000 22 H 2.520662 0.000000 23 H 3.411739 2.333535 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.966261 0.669633 -0.807772 2 6 0 0.813601 1.299081 -0.049879 3 6 0 0.857088 0.776605 1.414251 4 6 0 0.857166 -0.776780 1.414152 5 6 0 0.813640 -1.299066 -0.050046 6 6 0 1.966276 -0.669481 -0.807870 7 1 0 2.733804 1.275123 -1.282556 8 1 0 0.841519 2.392709 -0.073665 9 1 0 1.754085 1.170021 1.903022 10 1 0 1.754246 -1.170166 1.902794 11 1 0 0.841595 -2.392689 -0.073978 12 1 0 2.733834 -1.274888 -1.282735 13 6 0 -0.478331 0.781448 -0.717811 14 6 0 -2.482280 -0.000023 -0.009302 15 6 0 -0.478318 -0.781385 -0.717873 16 1 0 -0.564217 1.178812 -1.737611 17 1 0 -3.135542 -0.000046 0.867376 18 1 0 -3.085693 -0.000034 -0.935882 19 1 0 -0.564277 -1.178671 -1.737696 20 8 0 -1.643729 1.132877 0.033600 21 8 0 -1.643678 -1.132881 0.033590 22 1 0 -0.010278 -1.166933 1.953117 23 1 0 -0.010441 1.166602 1.953193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484472 1.1562238 1.0539192 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 675.4282026988 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= 6.90D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000014 0.000004 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) = -500.588074432 A.U. after 6 cycles NFock= 6 Conv=0.65D-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 0.000004528 0.000007059 -0.000003823 2 6 -0.000007000 -0.000009001 0.000011983 3 6 0.000003207 -0.000004672 -0.000009756 4 6 0.000002703 0.000004483 -0.000010458 5 6 -0.000009885 0.000008763 0.000012739 6 6 0.000005561 -0.000006557 -0.000003411 7 1 0.000001256 -0.000001880 0.000001094 8 1 0.000004734 0.000001768 -0.000003047 9 1 -0.000000874 0.000001142 0.000002747 10 1 -0.000000473 -0.000001105 0.000003257 11 1 0.000004834 -0.000001668 -0.000002912 12 1 0.000001176 0.000001781 0.000000963 13 6 -0.000014652 0.000057945 -0.000010294 14 6 0.000018372 0.000000519 -0.000021294 15 6 -0.000007723 -0.000056197 -0.000008166 16 1 0.000006038 -0.000003593 -0.000000736 17 1 -0.000025323 -0.000000489 -0.000004662 18 1 -0.000006606 -0.000000582 0.000006571 19 1 0.000004942 0.000003676 -0.000000822 20 8 0.000009563 -0.000030860 0.000018966 21 8 0.000004146 0.000029227 0.000015894 22 1 0.000000900 -0.000002801 0.000002388 23 1 0.000000575 0.000003044 0.000002778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057945 RMS 0.000013351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025829 RMS 0.000004992 Search for a local minimum. Step number 8 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 2 3 4 5 6 7 8 DE= -1.11D-07 DEPred=-1.03D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.91D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00368 0.00616 0.00928 0.01157 0.01647 Eigenvalues --- 0.01861 0.01979 0.02675 0.03140 0.03600 Eigenvalues --- 0.04210 0.04388 0.04413 0.04920 0.05017 Eigenvalues --- 0.05095 0.05131 0.06185 0.06559 0.06958 Eigenvalues --- 0.07649 0.07760 0.07774 0.08381 0.08470 Eigenvalues --- 0.08693 0.08998 0.09536 0.10503 0.10595 Eigenvalues --- 0.11349 0.11794 0.12054 0.15824 0.15914 Eigenvalues --- 0.16098 0.17970 0.19070 0.20778 0.24291 Eigenvalues --- 0.24360 0.25605 0.26103 0.27232 0.28045 Eigenvalues --- 0.29132 0.30246 0.31556 0.33768 0.34205 Eigenvalues --- 0.34261 0.34288 0.34293 0.34319 0.34348 Eigenvalues --- 0.34416 0.34481 0.35173 0.35174 0.36618 Eigenvalues --- 0.37534 0.41945 0.51725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10909 -0.10305 -0.00792 0.00132 0.00056 Iteration 1 RMS(Cart)= 0.00004691 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86543 0.00000 0.00000 0.00000 0.00000 2.86543 R2 2.53056 0.00000 0.00001 -0.00001 0.00000 2.53056 R3 2.05378 0.00000 0.00000 0.00000 0.00000 2.05377 R4 2.93884 0.00000 -0.00001 -0.00002 -0.00002 2.93882 R5 2.06782 0.00000 0.00000 -0.00001 0.00000 2.06781 R6 2.91727 0.00000 0.00001 0.00000 0.00001 2.91727 R7 2.93547 0.00000 0.00000 0.00000 0.00000 2.93548 R8 2.06860 0.00000 0.00000 0.00000 0.00001 2.06861 R9 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R10 2.93884 0.00000 -0.00001 -0.00002 -0.00002 2.93882 R11 2.06860 0.00000 0.00000 0.00000 0.00001 2.06861 R12 2.06591 0.00000 0.00000 0.00000 0.00000 2.06592 R13 2.86544 0.00000 0.00000 -0.00001 -0.00001 2.86543 R14 2.06782 0.00000 0.00000 -0.00001 0.00000 2.06781 R15 2.91725 0.00000 0.00001 0.00000 0.00002 2.91727 R16 2.05378 0.00000 0.00000 0.00000 0.00000 2.05377 R17 2.95333 -0.00003 -0.00003 -0.00016 -0.00020 2.95313 R18 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 R19 2.70322 0.00001 0.00002 0.00004 0.00006 2.70328 R20 2.06605 -0.00002 0.00001 -0.00006 -0.00005 2.06600 R21 2.08954 -0.00001 0.00001 -0.00002 -0.00001 2.08953 R22 2.66476 0.00000 0.00001 0.00002 0.00003 2.66479 R23 2.66476 0.00001 0.00001 0.00003 0.00004 2.66479 R24 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 R25 2.70324 0.00001 0.00001 0.00003 0.00004 2.70328 A1 1.99891 0.00000 0.00000 0.00000 0.00000 1.99892 A2 2.12226 0.00000 -0.00001 -0.00002 -0.00003 2.12224 A3 2.16167 0.00000 0.00001 0.00002 0.00002 2.16169 A4 1.88583 0.00000 -0.00001 0.00002 0.00002 1.88584 A5 1.96560 0.00000 0.00000 0.00004 0.00004 1.96564 A6 1.85534 0.00000 0.00000 -0.00003 -0.00002 1.85532 A7 1.93427 0.00000 0.00002 0.00004 0.00005 1.93432 A8 1.89451 0.00000 0.00000 -0.00004 -0.00004 1.89447 A9 1.92524 0.00000 -0.00001 -0.00004 -0.00005 1.92519 A10 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A11 1.89921 0.00000 0.00000 0.00003 0.00003 1.89923 A12 1.89872 0.00000 0.00001 0.00003 0.00003 1.89876 A13 1.93840 0.00000 -0.00001 -0.00001 -0.00002 1.93839 A14 1.93564 0.00000 0.00001 -0.00004 -0.00003 1.93562 A15 1.87751 0.00000 0.00000 -0.00001 -0.00001 1.87750 A16 1.91335 0.00000 0.00000 0.00000 0.00001 1.91336 A17 1.93840 0.00000 -0.00001 -0.00001 -0.00002 1.93838 A18 1.93565 0.00000 0.00001 -0.00004 -0.00003 1.93562 A19 1.89919 0.00000 0.00000 0.00003 0.00003 1.89922 A20 1.89874 0.00000 0.00001 0.00002 0.00003 1.89877 A21 1.87751 0.00000 0.00000 -0.00001 -0.00002 1.87750 A22 1.88581 0.00000 -0.00001 0.00003 0.00002 1.88583 A23 1.93427 0.00000 0.00002 0.00004 0.00005 1.93432 A24 1.89452 0.00000 0.00000 -0.00004 -0.00005 1.89447 A25 1.96559 0.00000 0.00000 0.00004 0.00004 1.96563 A26 1.85535 0.00000 0.00000 -0.00003 -0.00003 1.85532 A27 1.92524 0.00000 -0.00001 -0.00004 -0.00005 1.92519 A28 1.99891 0.00000 0.00000 0.00000 0.00000 1.99892 A29 2.16167 0.00000 0.00001 0.00001 0.00002 2.16169 A30 2.12226 0.00000 -0.00001 -0.00002 -0.00002 2.12224 A31 1.91274 0.00000 0.00001 0.00003 0.00004 1.91278 A32 1.92412 0.00000 -0.00001 0.00002 0.00001 1.92413 A33 1.95212 -0.00001 -0.00001 -0.00007 -0.00008 1.95204 A34 1.94112 0.00000 0.00001 0.00005 0.00005 1.94117 A35 1.81904 0.00001 0.00001 0.00004 0.00005 1.81909 A36 1.91271 0.00000 0.00000 -0.00007 -0.00007 1.91264 A37 1.92396 0.00001 0.00001 0.00007 0.00008 1.92404 A38 1.90809 -0.00001 0.00002 -0.00010 -0.00007 1.90802 A39 1.90809 -0.00001 0.00002 -0.00009 -0.00007 1.90802 A40 1.92838 0.00000 -0.00003 0.00005 0.00001 1.92840 A41 1.92838 0.00000 -0.00003 0.00006 0.00002 1.92840 A42 1.86592 0.00001 0.00001 0.00001 0.00002 1.86594 A43 1.91275 0.00000 0.00001 0.00003 0.00003 1.91279 A44 1.92413 0.00000 -0.00002 0.00002 0.00000 1.92414 A45 1.95210 -0.00001 -0.00001 -0.00007 -0.00007 1.95203 A46 1.94112 0.00000 0.00001 0.00004 0.00005 1.94117 A47 1.81903 0.00001 0.00001 0.00004 0.00005 1.81908 A48 1.91270 0.00000 0.00000 -0.00006 -0.00006 1.91264 A49 1.84534 -0.00002 -0.00004 -0.00005 -0.00009 1.84526 A50 1.84533 -0.00002 -0.00004 -0.00004 -0.00007 1.84525 D1 1.00387 0.00000 0.00000 -0.00003 -0.00003 1.00385 D2 -3.13704 0.00000 0.00002 0.00006 0.00008 -3.13696 D3 -1.02686 0.00000 0.00001 0.00002 0.00003 -1.02683 D4 -2.11080 0.00000 0.00000 0.00000 0.00001 -2.11079 D5 0.03147 0.00000 0.00002 0.00009 0.00011 0.03158 D6 2.14166 0.00000 0.00001 0.00005 0.00006 2.14172 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 -3.11397 0.00000 0.00000 0.00003 0.00003 -3.11394 D9 3.11396 0.00000 0.00000 -0.00002 -0.00003 3.11394 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95228 0.00000 -0.00001 0.00001 0.00000 -0.95227 D12 1.17078 0.00000 -0.00002 0.00002 0.00000 1.17078 D13 -3.07164 0.00000 -0.00002 0.00004 0.00002 -3.07163 D14 -3.11356 0.00000 -0.00001 -0.00008 -0.00009 -3.11365 D15 -0.99050 0.00000 -0.00003 -0.00007 -0.00009 -0.99060 D16 1.05026 0.00000 -0.00003 -0.00005 -0.00008 1.05018 D17 1.05281 0.00000 -0.00001 -0.00003 -0.00004 1.05277 D18 -3.10732 0.00000 -0.00002 -0.00002 -0.00004 -3.10736 D19 -1.06656 0.00000 -0.00002 0.00000 -0.00002 -1.06658 D20 0.97253 0.00000 -0.00001 -0.00002 -0.00002 0.97250 D21 -1.16955 0.00000 -0.00001 -0.00011 -0.00012 -1.16967 D22 2.98083 0.00001 0.00001 0.00001 0.00001 2.98085 D23 -1.05236 0.00000 0.00000 -0.00001 -0.00001 -1.05237 D24 3.08875 0.00000 0.00000 -0.00011 -0.00011 3.08864 D25 0.95595 0.00000 0.00001 0.00002 0.00003 0.95598 D26 3.10846 0.00000 -0.00001 -0.00001 -0.00002 3.10845 D27 0.96639 0.00000 -0.00001 -0.00010 -0.00011 0.96627 D28 -1.16641 0.00001 0.00000 0.00002 0.00002 -1.16639 D29 -0.00006 0.00000 0.00000 0.00002 0.00003 -0.00004 D30 2.09927 0.00000 -0.00001 0.00006 0.00006 2.09933 D31 -2.09708 0.00000 -0.00001 0.00002 0.00001 -2.09708 D32 -2.09942 0.00000 0.00001 -0.00001 0.00000 -2.09942 D33 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00005 D34 2.08674 0.00000 0.00000 -0.00001 -0.00001 2.08673 D35 2.09694 0.00000 0.00002 0.00003 0.00005 2.09699 D36 -2.08692 0.00000 0.00001 0.00007 0.00008 -2.08683 D37 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D38 0.95236 0.00000 0.00000 -0.00004 -0.00004 0.95233 D39 3.11363 0.00000 0.00001 0.00005 0.00006 3.11369 D40 -1.05273 0.00000 0.00000 0.00000 0.00001 -1.05272 D41 -1.17068 0.00000 0.00001 -0.00005 -0.00004 -1.17072 D42 0.99059 0.00000 0.00002 0.00004 0.00006 0.99065 D43 3.10742 0.00000 0.00001 -0.00001 0.00000 3.10742 D44 3.07174 0.00000 0.00002 -0.00007 -0.00005 3.07169 D45 -1.05018 0.00000 0.00003 0.00002 0.00005 -1.05013 D46 1.06665 0.00000 0.00002 -0.00003 -0.00001 1.06664 D47 -1.00387 0.00000 0.00000 0.00002 0.00002 -1.00385 D48 2.11078 0.00000 0.00000 0.00000 0.00000 2.11078 D49 3.13706 0.00000 -0.00002 -0.00007 -0.00009 3.13697 D50 -0.03148 0.00000 -0.00002 -0.00009 -0.00011 -0.03159 D51 1.02686 0.00000 -0.00001 -0.00002 -0.00003 1.02683 D52 -2.14167 0.00000 -0.00001 -0.00004 -0.00005 -2.14173 D53 1.05241 0.00000 0.00000 -0.00001 -0.00001 1.05240 D54 -3.08867 0.00000 0.00000 0.00008 0.00008 -3.08860 D55 -0.95588 0.00000 -0.00002 -0.00003 -0.00005 -0.95594 D56 -0.97246 0.00000 0.00000 -0.00001 0.00000 -0.97246 D57 1.16964 0.00000 0.00000 0.00008 0.00008 1.16972 D58 -2.98076 -0.00001 -0.00001 -0.00003 -0.00004 -2.98080 D59 -3.10840 0.00000 0.00001 -0.00001 -0.00001 -3.10841 D60 -0.96630 0.00000 0.00001 0.00007 0.00008 -0.96623 D61 1.16649 -0.00001 -0.00001 -0.00004 -0.00005 1.16644 D62 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D63 -2.13203 0.00000 0.00001 -0.00006 -0.00004 -2.13207 D64 2.09171 -0.00001 0.00000 -0.00002 -0.00002 2.09169 D65 2.13191 0.00000 -0.00001 0.00010 0.00009 2.13200 D66 -0.00008 0.00000 0.00001 0.00003 0.00003 -0.00004 D67 -2.05952 0.00000 -0.00001 0.00006 0.00005 -2.05947 D68 -2.09181 0.00001 0.00000 0.00006 0.00006 -2.09175 D69 2.05938 0.00000 0.00002 -0.00001 0.00001 2.05939 D70 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D71 -2.43467 0.00000 -0.00004 -0.00004 -0.00008 -2.43475 D72 -0.36968 0.00000 -0.00003 -0.00002 -0.00004 -0.36973 D73 1.70920 0.00000 -0.00001 0.00002 0.00001 1.70921 D74 2.69256 -0.00001 0.00010 -0.00015 -0.00005 2.69251 D75 -1.47027 0.00000 0.00010 -0.00009 0.00001 -1.47026 D76 0.62889 0.00001 0.00005 0.00000 0.00005 0.62895 D77 -2.69260 0.00001 -0.00010 0.00016 0.00007 -2.69253 D78 1.47023 0.00000 -0.00010 0.00010 0.00000 1.47023 D79 -0.62893 -0.00001 -0.00005 0.00001 -0.00004 -0.62897 D80 2.43477 0.00000 0.00003 0.00001 0.00004 2.43481 D81 0.36978 0.00000 0.00002 -0.00002 0.00001 0.36979 D82 -1.70909 0.00000 0.00001 -0.00006 -0.00005 -1.70914 Item Value Threshold Converged? Maximum Force 0.000026 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000269 0.000060 NO RMS Displacement 0.000047 0.000040 NO Predicted change in Energy=-1.322077D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568144 0.220076 -0.008097 2 6 0 0.656783 -0.409104 0.626659 3 6 0 0.764609 0.113261 2.087487 4 6 0 0.764119 1.666648 2.087546 5 6 0 0.656017 2.189051 0.626750 6 6 0 -0.568537 1.559191 -0.008055 7 1 0 -1.380444 -0.385617 -0.401116 8 1 0 0.626932 -1.502737 0.605720 9 1 0 -0.077003 -0.280411 2.666274 10 1 0 -0.077773 2.059744 2.666317 11 1 0 0.625518 3.282667 0.605887 12 1 0 -1.381192 2.164432 -0.401033 13 6 0 1.872684 0.108995 -0.171048 14 6 0 3.938843 0.890937 0.326835 15 6 0 1.872233 1.671723 -0.170971 16 1 0 1.852997 -0.288338 -1.194283 17 1 0 4.679051 0.891099 1.131415 18 1 0 4.443357 0.891151 -0.657090 19 1 0 1.852361 2.069146 -1.194168 20 8 0 3.109521 -0.242222 0.456044 21 8 0 3.108849 2.023583 0.456203 22 1 0 1.682504 2.056967 2.534074 23 1 0 1.683264 -0.276512 2.533939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516321 0.000000 3 C 2.485782 1.555156 0.000000 4 C 2.873885 2.540563 1.553388 0.000000 5 C 2.403844 2.598155 2.540561 1.555157 0.000000 6 C 1.339115 2.403842 2.873898 2.485772 1.516323 7 H 1.086811 2.281922 3.323142 3.873548 3.439854 8 H 2.184734 1.094240 2.196824 3.501375 3.691962 9 H 2.764772 2.171413 1.094661 2.198512 3.285608 10 H 3.282885 3.285573 2.198511 1.094661 2.171405 11 H 3.343840 3.691962 3.501374 2.196825 1.094240 12 H 2.143821 3.439853 3.873564 3.323127 2.281922 13 C 2.448782 1.543755 2.515717 2.959129 2.538384 14 C 4.568935 3.542868 3.712201 3.712237 3.542880 15 C 2.844160 2.538380 2.959099 2.515719 1.543751 16 H 2.743620 2.182050 3.480788 3.972157 3.299452 17 H 5.411267 4.257222 4.103896 4.103944 4.257249 18 H 5.097714 4.204381 4.655213 4.655235 4.204371 19 H 3.268742 3.299476 3.972147 3.480793 2.182054 20 O 3.735554 2.464322 2.878643 3.436058 3.458310 21 O 4.121710 3.458272 3.435968 2.878617 2.464315 22 H 3.860339 3.282049 2.195442 1.093237 2.170024 23 H 3.431819 2.170014 1.093237 2.195442 3.282012 6 7 8 9 10 6 C 0.000000 7 H 2.143820 0.000000 8 H 3.343840 2.508233 0.000000 9 H 3.282953 3.334503 2.497096 0.000000 10 H 2.764719 4.133508 4.175397 2.340156 0.000000 11 H 2.184733 4.300493 4.785404 4.175435 2.497104 12 H 1.086811 2.550049 4.300493 4.133588 3.334441 13 C 2.844151 3.298547 2.180125 3.464580 3.957316 14 C 4.568937 5.518542 4.095876 4.792916 4.792963 15 C 2.448788 3.855582 3.497316 3.957311 3.464576 16 H 3.268689 3.330723 2.493594 4.316117 4.913817 17 H 5.411277 6.379351 4.735659 5.133057 5.133131 18 H 5.097706 5.967606 4.678727 5.731576 5.731602 19 H 2.743659 4.135918 4.183255 4.913846 4.316115 20 O 4.121721 4.573299 2.788288 3.878209 4.510343 21 O 3.735554 5.166525 4.314765 4.510261 3.878204 22 H 3.431820 4.895222 4.183811 2.928597 1.765240 23 H 3.860329 4.244143 2.517438 1.765238 2.928629 11 12 13 14 15 11 H 0.000000 12 H 2.508231 0.000000 13 C 3.497319 3.855570 0.000000 14 C 4.095896 5.518547 2.264582 0.000000 15 C 2.180125 3.298555 1.562728 2.264579 0.000000 16 H 4.183228 4.135857 1.097848 2.838176 2.211194 17 H 4.735706 6.379367 3.191205 1.093278 3.191209 18 H 4.678713 5.967595 2.730635 1.105732 2.730620 19 H 2.493586 3.330767 2.211194 2.838140 1.097849 20 O 4.314807 5.166533 1.430512 1.410148 2.363729 21 O 2.788303 4.573310 2.363724 1.410146 1.430515 22 H 2.517432 4.244130 3.338929 3.364906 2.738919 23 H 4.183774 4.895218 2.738878 3.364800 3.338842 16 17 18 19 20 16 H 0.000000 17 H 3.845324 0.000000 18 H 2.896504 1.803968 0.000000 19 H 2.357484 3.845297 2.896444 0.000000 20 O 2.074743 2.050357 2.074300 3.105813 0.000000 21 O 3.105841 2.050357 2.074304 2.074744 2.265804 22 H 4.407967 3.507990 4.377781 3.732129 3.411870 23 H 3.732102 3.507866 4.377695 4.407889 2.520522 21 22 23 21 O 0.000000 22 H 2.520539 0.000000 23 H 3.411702 2.333479 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.966279 0.669605 -0.807755 2 6 0 0.813607 1.299083 -0.049906 3 6 0 0.857021 0.776642 1.414226 4 6 0 0.857070 -0.776745 1.414167 5 6 0 0.813635 -1.299073 -0.050005 6 6 0 1.966290 -0.669510 -0.807812 7 1 0 2.733837 1.275098 -1.282509 8 1 0 0.841450 2.392708 -0.073768 9 1 0 1.754001 1.170037 1.903051 10 1 0 1.754101 -1.170119 1.902914 11 1 0 0.841505 -2.392695 -0.073953 12 1 0 2.733860 -1.274951 -1.282613 13 6 0 -0.478298 0.781381 -0.717846 14 6 0 -2.482240 -0.000017 -0.009351 15 6 0 -0.478289 -0.781346 -0.717883 16 1 0 -0.564239 1.178783 -1.737629 17 1 0 -3.135430 -0.000029 0.867347 18 1 0 -3.085637 -0.000019 -0.935933 19 1 0 -0.564269 -1.178701 -1.737681 20 8 0 -1.643686 1.132900 0.033599 21 8 0 -1.643650 -1.132904 0.033591 22 1 0 -0.010421 -1.166839 1.953104 23 1 0 -0.010523 1.166640 1.953149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484562 1.1562541 1.0539424 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 675.4322768941 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= 6.90D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoTSDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000011 0.000002 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) = -500.588074445 A.U. after 5 cycles NFock= 5 Conv=0.77D-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 0.000001417 0.000002370 0.000000947 2 6 -0.000001413 0.000000403 0.000001542 3 6 -0.000000469 -0.000005171 0.000000617 4 6 -0.000000859 0.000005076 0.000000319 5 6 -0.000002649 -0.000000585 0.000002160 6 6 0.000001911 -0.000002153 0.000000710 7 1 -0.000000234 0.000000343 -0.000000819 8 1 -0.000000097 0.000001440 0.000000233 9 1 -0.000000814 0.000000427 0.000000013 10 1 -0.000000554 -0.000000447 0.000000389 11 1 0.000000049 -0.000001465 0.000000225 12 1 -0.000000266 -0.000000408 -0.000000881 13 6 -0.000004485 0.000001594 -0.000005477 14 6 0.000009797 -0.000000316 -0.000003851 15 6 -0.000001802 -0.000001819 -0.000004715 16 1 0.000000637 0.000000545 -0.000000685 17 1 -0.000003985 0.000000216 0.000000230 18 1 -0.000005778 0.000000415 0.000006003 19 1 0.000000212 -0.000000437 -0.000000546 20 8 0.000005620 -0.000002206 0.000003370 21 8 0.000005586 0.000002014 0.000002115 22 1 -0.000000819 -0.000000941 -0.000001106 23 1 -0.000001005 0.000001104 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009797 RMS 0.000002605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007623 RMS 0.000001228 Search for a local minimum. Step number 9 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 2 3 4 5 6 7 8 9 DE= -1.30D-08 DEPred=-1.32D-08 R= 9.83D-01 Trust test= 9.83D-01 RLast= 6.01D-04 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00367 0.00615 0.00932 0.01161 0.01647 Eigenvalues --- 0.01861 0.01998 0.02683 0.03140 0.03598 Eigenvalues --- 0.04210 0.04385 0.04441 0.04919 0.05075 Eigenvalues --- 0.05094 0.05131 0.06215 0.06559 0.06980 Eigenvalues --- 0.07648 0.07715 0.07760 0.08333 0.08470 Eigenvalues --- 0.08645 0.09001 0.09472 0.10511 0.10607 Eigenvalues --- 0.11354 0.11795 0.12008 0.15905 0.15915 Eigenvalues --- 0.16099 0.17421 0.19071 0.20781 0.24193 Eigenvalues --- 0.24379 0.25360 0.25613 0.27332 0.28045 Eigenvalues --- 0.29427 0.30193 0.31301 0.33821 0.34211 Eigenvalues --- 0.34261 0.34287 0.34293 0.34319 0.34348 Eigenvalues --- 0.34401 0.34528 0.35172 0.35174 0.36569 Eigenvalues --- 0.37547 0.42192 0.51697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.03568 -0.03129 -0.00405 -0.00087 0.00054 Iteration 1 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86543 0.00000 0.00000 0.00000 0.00000 2.86543 R2 2.53056 0.00000 0.00000 -0.00001 -0.00001 2.53055 R3 2.05377 0.00000 0.00000 0.00000 0.00000 2.05378 R4 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R5 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 R6 2.91727 0.00000 0.00000 0.00001 0.00001 2.91729 R7 2.93548 0.00000 0.00000 0.00001 0.00001 2.93549 R8 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R9 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R10 2.93882 0.00000 0.00000 0.00000 0.00000 2.93882 R11 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R12 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R13 2.86543 0.00000 0.00000 -0.00001 -0.00001 2.86543 R14 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 R15 2.91727 0.00000 0.00000 0.00001 0.00001 2.91728 R16 2.05377 0.00000 0.00000 0.00000 0.00000 2.05378 R17 2.95313 0.00000 -0.00001 0.00000 -0.00001 2.95312 R18 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 R19 2.70328 0.00001 0.00000 0.00002 0.00002 2.70330 R20 2.06600 0.00000 0.00000 -0.00001 -0.00001 2.06599 R21 2.08953 -0.00001 0.00000 -0.00002 -0.00002 2.08951 R22 2.66479 0.00000 0.00000 0.00000 0.00001 2.66480 R23 2.66479 0.00000 0.00000 0.00000 0.00000 2.66479 R24 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 R25 2.70328 0.00001 0.00000 0.00002 0.00002 2.70330 A1 1.99892 0.00000 0.00000 0.00000 0.00000 1.99892 A2 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A3 2.16169 0.00000 0.00000 0.00000 0.00000 2.16169 A4 1.88584 0.00000 0.00000 0.00000 0.00000 1.88584 A5 1.96564 0.00000 0.00000 0.00000 0.00000 1.96564 A6 1.85532 0.00000 0.00000 0.00000 0.00000 1.85532 A7 1.93432 0.00000 0.00000 0.00000 0.00000 1.93432 A8 1.89447 0.00000 0.00000 0.00001 0.00001 1.89448 A9 1.92519 0.00000 0.00000 0.00000 0.00000 1.92519 A10 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A11 1.89923 0.00000 0.00000 0.00001 0.00001 1.89924 A12 1.89876 0.00000 0.00000 0.00000 0.00000 1.89876 A13 1.93839 0.00000 0.00000 0.00000 0.00000 1.93838 A14 1.93562 0.00000 0.00000 -0.00001 -0.00001 1.93561 A15 1.87750 0.00000 0.00000 0.00001 0.00001 1.87750 A16 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A17 1.93838 0.00000 0.00000 0.00000 0.00000 1.93838 A18 1.93562 0.00000 0.00000 -0.00001 -0.00001 1.93561 A19 1.89922 0.00000 0.00000 0.00001 0.00001 1.89923 A20 1.89877 0.00000 0.00000 -0.00001 0.00000 1.89876 A21 1.87750 0.00000 0.00000 0.00001 0.00000 1.87750 A22 1.88583 0.00000 0.00000 0.00000 0.00000 1.88583 A23 1.93432 0.00000 0.00000 0.00000 0.00000 1.93432 A24 1.89447 0.00000 0.00000 0.00001 0.00001 1.89448 A25 1.96563 0.00000 0.00000 0.00000 0.00000 1.96563 A26 1.85532 0.00000 0.00000 0.00000 0.00000 1.85532 A27 1.92519 0.00000 0.00000 0.00000 0.00000 1.92519 A28 1.99892 0.00000 0.00000 0.00000 0.00000 1.99892 A29 2.16169 0.00000 0.00000 0.00000 0.00000 2.16169 A30 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A31 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A32 1.92413 0.00000 0.00000 0.00001 0.00001 1.92413 A33 1.95204 0.00000 0.00000 -0.00001 -0.00001 1.95203 A34 1.94117 0.00000 0.00000 0.00000 0.00000 1.94117 A35 1.81909 0.00000 0.00000 0.00000 0.00000 1.81909 A36 1.91264 0.00000 0.00000 0.00000 0.00000 1.91264 A37 1.92404 0.00000 0.00000 0.00003 0.00003 1.92407 A38 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A39 1.90802 0.00000 0.00000 -0.00001 -0.00001 1.90802 A40 1.92840 0.00000 0.00000 -0.00001 -0.00001 1.92839 A41 1.92840 0.00000 0.00000 -0.00001 -0.00001 1.92839 A42 1.86594 0.00000 0.00000 0.00000 0.00000 1.86595 A43 1.91279 0.00000 0.00000 0.00000 0.00000 1.91278 A44 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A45 1.95203 0.00000 0.00000 0.00000 -0.00001 1.95202 A46 1.94117 0.00000 0.00000 0.00000 0.00000 1.94116 A47 1.81908 0.00000 0.00000 0.00000 0.00001 1.81908 A48 1.91264 0.00000 0.00000 0.00001 0.00000 1.91264 A49 1.84526 0.00000 -0.00001 0.00000 0.00000 1.84525 A50 1.84525 0.00000 -0.00001 0.00000 0.00000 1.84525 D1 1.00385 0.00000 0.00000 0.00001 0.00001 1.00385 D2 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D3 -1.02683 0.00000 0.00000 0.00000 0.00000 -1.02683 D4 -2.11079 0.00000 0.00000 0.00000 0.00000 -2.11079 D5 0.03158 0.00000 0.00000 -0.00001 0.00000 0.03158 D6 2.14172 0.00000 0.00000 -0.00001 -0.00001 2.14171 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -3.11394 0.00000 0.00000 -0.00001 0.00000 -3.11395 D9 3.11394 0.00000 0.00000 0.00001 0.00001 3.11394 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95227 0.00000 0.00000 -0.00001 -0.00001 -0.95229 D12 1.17078 0.00000 0.00000 -0.00001 -0.00001 1.17077 D13 -3.07163 0.00000 0.00000 0.00000 0.00000 -3.07163 D14 -3.11365 0.00000 0.00000 0.00000 -0.00001 -3.11366 D15 -0.99060 0.00000 -0.00001 0.00000 -0.00001 -0.99060 D16 1.05018 0.00000 0.00000 0.00001 0.00000 1.05018 D17 1.05277 0.00000 0.00000 -0.00001 -0.00001 1.05276 D18 -3.10736 0.00000 0.00000 -0.00001 -0.00001 -3.10737 D19 -1.06658 0.00000 0.00000 0.00000 0.00000 -1.06658 D20 0.97250 0.00000 0.00000 0.00000 0.00000 0.97250 D21 -1.16967 0.00000 0.00000 0.00000 -0.00001 -1.16968 D22 2.98085 0.00000 0.00000 -0.00001 -0.00001 2.98084 D23 -1.05237 0.00000 0.00000 -0.00001 -0.00001 -1.05237 D24 3.08864 0.00000 0.00000 -0.00001 -0.00001 3.08863 D25 0.95598 0.00000 0.00000 -0.00001 -0.00001 0.95597 D26 3.10845 0.00000 0.00000 -0.00001 -0.00001 3.10844 D27 0.96627 0.00000 0.00000 -0.00001 -0.00001 0.96626 D28 -1.16639 0.00000 0.00000 -0.00001 -0.00001 -1.16640 D29 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D30 2.09933 0.00000 0.00000 0.00002 0.00002 2.09935 D31 -2.09708 0.00000 0.00000 0.00002 0.00002 -2.09705 D32 -2.09942 0.00000 0.00000 0.00001 0.00001 -2.09941 D33 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00004 D34 2.08673 0.00000 0.00000 0.00002 0.00002 2.08675 D35 2.09699 0.00000 0.00000 0.00000 0.00001 2.09699 D36 -2.08683 0.00000 0.00000 0.00001 0.00002 -2.08682 D37 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D38 0.95233 0.00000 0.00000 -0.00001 -0.00001 0.95232 D39 3.11369 0.00000 0.00000 -0.00001 -0.00001 3.11369 D40 -1.05272 0.00000 0.00000 -0.00001 -0.00001 -1.05273 D41 -1.17072 0.00000 0.00000 -0.00001 -0.00001 -1.17073 D42 0.99065 0.00000 0.00000 -0.00001 -0.00001 0.99064 D43 3.10742 0.00000 0.00000 -0.00001 -0.00001 3.10741 D44 3.07169 0.00000 0.00000 -0.00002 -0.00002 3.07167 D45 -1.05013 0.00000 0.00000 -0.00002 -0.00002 -1.05015 D46 1.06664 0.00000 0.00000 -0.00002 -0.00002 1.06662 D47 -1.00385 0.00000 0.00000 0.00000 0.00000 -1.00385 D48 2.11078 0.00000 0.00000 0.00000 0.00000 2.11078 D49 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D50 -0.03159 0.00000 0.00000 0.00001 0.00000 -0.03158 D51 1.02683 0.00000 0.00000 0.00001 0.00000 1.02683 D52 -2.14173 0.00000 0.00000 0.00001 0.00001 -2.14172 D53 1.05240 0.00000 0.00000 0.00000 0.00000 1.05240 D54 -3.08860 0.00000 0.00000 -0.00001 -0.00001 -3.08861 D55 -0.95594 0.00000 -0.00001 0.00000 -0.00001 -0.95594 D56 -0.97246 0.00000 0.00000 -0.00001 -0.00001 -0.97247 D57 1.16972 0.00000 0.00000 -0.00001 -0.00001 1.16971 D58 -2.98080 0.00000 0.00000 -0.00001 -0.00001 -2.98081 D59 -3.10841 0.00000 0.00000 0.00000 0.00000 -3.10842 D60 -0.96623 0.00000 0.00000 -0.00001 -0.00001 -0.96623 D61 1.16644 0.00000 0.00000 0.00000 -0.00001 1.16643 D62 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D63 -2.13207 0.00000 0.00000 0.00001 0.00001 -2.13207 D64 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 D65 2.13200 0.00000 0.00000 0.00001 0.00002 2.13202 D66 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00003 D67 -2.05947 0.00000 0.00000 0.00001 0.00001 -2.05946 D68 -2.09175 0.00000 0.00000 0.00002 0.00002 -2.09173 D69 2.05939 0.00000 0.00000 0.00002 0.00002 2.05941 D70 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D71 -2.43475 0.00000 0.00000 0.00000 0.00000 -2.43475 D72 -0.36973 0.00000 0.00000 0.00000 -0.00001 -0.36973 D73 1.70921 0.00000 0.00000 0.00000 -0.00001 1.70920 D74 2.69251 0.00000 0.00000 -0.00001 -0.00001 2.69250 D75 -1.47026 0.00000 0.00000 0.00001 0.00002 -1.47025 D76 0.62895 0.00000 0.00000 -0.00001 0.00000 0.62895 D77 -2.69253 0.00000 0.00000 0.00002 0.00002 -2.69251 D78 1.47023 0.00000 0.00000 0.00000 0.00000 1.47023 D79 -0.62897 0.00000 0.00000 0.00001 0.00001 -0.62896 D80 2.43481 0.00000 0.00000 -0.00002 -0.00002 2.43479 D81 0.36979 0.00000 0.00000 -0.00001 -0.00001 0.36977 D82 -1.70914 0.00000 0.00000 -0.00002 -0.00002 -1.70916 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000030 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-5.032433D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5163 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3391 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0868 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5552 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0942 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5438 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5534 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0947 -DE/DX = 0.0 ! ! R9 R(3,23) 1.0932 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5552 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0947 -DE/DX = 0.0 ! ! R12 R(4,22) 1.0932 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5163 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0942 -DE/DX = 0.0 ! ! R15 R(5,15) 1.5438 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0868 -DE/DX = 0.0 ! ! R17 R(13,15) 1.5627 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0978 -DE/DX = 0.0 ! ! R19 R(13,20) 1.4305 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0933 -DE/DX = 0.0 ! ! R21 R(14,18) 1.1057 -DE/DX = 0.0 ! ! R22 R(14,20) 1.4101 -DE/DX = 0.0 ! ! R23 R(14,21) 1.4101 -DE/DX = 0.0 ! ! R24 R(15,19) 1.0978 -DE/DX = 0.0 ! ! R25 R(15,21) 1.4305 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.5295 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5953 -DE/DX = 0.0 ! ! A3 A(6,1,7) 123.8557 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.0508 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.6226 -DE/DX = 0.0 ! ! A6 A(1,2,13) 106.3018 -DE/DX = 0.0 ! ! A7 A(3,2,8) 110.8285 -DE/DX = 0.0 ! ! A8 A(3,2,13) 108.5451 -DE/DX = 0.0 ! ! A9 A(8,2,13) 110.3053 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.6276 -DE/DX = 0.0 ! ! A11 A(2,3,9) 108.818 -DE/DX = 0.0 ! ! A12 A(2,3,23) 108.7907 -DE/DX = 0.0 ! ! A13 A(4,3,9) 111.0613 -DE/DX = 0.0 ! ! A14 A(4,3,23) 110.9026 -DE/DX = 0.0 ! ! A15 A(9,3,23) 107.5726 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.6274 -DE/DX = 0.0 ! ! A17 A(3,4,10) 111.0612 -DE/DX = 0.0 ! ! A18 A(3,4,22) 110.9026 -DE/DX = 0.0 ! ! A19 A(5,4,10) 108.8173 -DE/DX = 0.0 ! ! A20 A(5,4,22) 108.7915 -DE/DX = 0.0 ! ! A21 A(10,4,22) 107.5727 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.05 -DE/DX = 0.0 ! ! A23 A(4,5,11) 110.8285 -DE/DX = 0.0 ! ! A24 A(4,5,15) 108.5454 -DE/DX = 0.0 ! ! A25 A(6,5,11) 112.6225 -DE/DX = 0.0 ! ! A26 A(6,5,15) 106.3022 -DE/DX = 0.0 ! ! A27 A(11,5,15) 110.3055 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.5296 -DE/DX = 0.0 ! ! A29 A(1,6,12) 123.8558 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.5952 -DE/DX = 0.0 ! ! A31 A(2,13,15) 109.5943 -DE/DX = 0.0 ! ! A32 A(2,13,16) 110.2444 -DE/DX = 0.0 ! ! A33 A(2,13,20) 111.8435 -DE/DX = 0.0 ! ! A34 A(15,13,16) 111.2207 -DE/DX = 0.0 ! ! A35 A(15,13,20) 104.226 -DE/DX = 0.0 ! ! A36 A(16,13,20) 109.586 -DE/DX = 0.0 ! ! A37 A(17,14,18) 110.2393 -DE/DX = 0.0 ! ! A38 A(17,14,20) 109.3215 -DE/DX = 0.0 ! ! A39 A(17,14,21) 109.3216 -DE/DX = 0.0 ! ! A40 A(18,14,20) 110.489 -DE/DX = 0.0 ! ! A41 A(18,14,21) 110.4895 -DE/DX = 0.0 ! ! A42 A(20,14,21) 106.9106 -DE/DX = 0.0 ! ! A43 A(5,15,13) 109.5947 -DE/DX = 0.0 ! ! A44 A(5,15,19) 110.2449 -DE/DX = 0.0 ! ! A45 A(5,15,21) 111.8431 -DE/DX = 0.0 ! ! A46 A(13,15,19) 111.2207 -DE/DX = 0.0 ! ! A47 A(13,15,21) 104.2255 -DE/DX = 0.0 ! ! A48 A(19,15,21) 109.5859 -DE/DX = 0.0 ! ! A49 A(13,20,14) 105.7254 -DE/DX = 0.0 ! ! A50 A(14,21,15) 105.7251 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.5161 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.7347 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -58.8329 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -120.9395 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 1.8096 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 122.7114 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0005 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -178.4158 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 178.4155 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.5613 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 67.0809 -DE/DX = 0.0 ! ! D13 D(1,2,3,23) -175.9912 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -178.399 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -56.7569 -DE/DX = 0.0 ! ! D16 D(8,2,3,23) 60.171 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 60.3192 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -178.0386 -DE/DX = 0.0 ! ! D19 D(13,2,3,23) -61.1107 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) 55.7203 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -67.0173 -DE/DX = 0.0 ! ! D22 D(1,2,13,20) 170.79 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -60.2963 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 176.9661 -DE/DX = 0.0 ! ! D25 D(3,2,13,20) 54.7734 -DE/DX = 0.0 ! ! D26 D(8,2,13,15) 178.1009 -DE/DX = 0.0 ! ! D27 D(8,2,13,16) 55.3633 -DE/DX = 0.0 ! ! D28 D(8,2,13,20) -66.8294 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0021 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.2825 -DE/DX = 0.0 ! ! D31 D(2,3,4,22) -120.1536 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.2877 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0031 -DE/DX = 0.0 ! ! D34 D(9,3,4,22) 119.5607 -DE/DX = 0.0 ! ! D35 D(23,3,4,5) 120.1486 -DE/DX = 0.0 ! ! D36 D(23,3,4,10) -119.5668 -DE/DX = 0.0 ! ! D37 D(23,3,4,22) -0.003 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 54.5643 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 178.4014 -DE/DX = 0.0 ! ! D40 D(3,4,5,15) -60.3165 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -67.0772 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 56.7599 -DE/DX = 0.0 ! ! D43 D(10,4,5,15) 178.042 -DE/DX = 0.0 ! ! D44 D(22,4,5,6) 175.9947 -DE/DX = 0.0 ! ! D45 D(22,4,5,11) -60.1682 -DE/DX = 0.0 ! ! D46 D(22,4,5,15) 61.1139 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -57.5162 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 120.9388 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 179.7353 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) -1.8097 -DE/DX = 0.0 ! ! D51 D(15,5,6,1) 58.833 -DE/DX = 0.0 ! ! D52 D(15,5,6,12) -122.712 -DE/DX = 0.0 ! ! D53 D(4,5,15,13) 60.2981 -DE/DX = 0.0 ! ! D54 D(4,5,15,19) -176.9637 -DE/DX = 0.0 ! ! D55 D(4,5,15,21) -54.7711 -DE/DX = 0.0 ! ! D56 D(6,5,15,13) -55.718 -DE/DX = 0.0 ! ! D57 D(6,5,15,19) 67.0202 -DE/DX = 0.0 ! ! D58 D(6,5,15,21) -170.7872 -DE/DX = 0.0 ! ! D59 D(11,5,15,13) -178.0988 -DE/DX = 0.0 ! ! D60 D(11,5,15,19) -55.3606 -DE/DX = 0.0 ! ! D61 D(11,5,15,21) 66.832 -DE/DX = 0.0 ! ! D62 D(2,13,15,5) -0.0016 -DE/DX = 0.0 ! ! D63 D(2,13,15,19) -122.1588 -DE/DX = 0.0 ! ! D64 D(2,13,15,21) 119.8448 -DE/DX = 0.0 ! ! D65 D(16,13,15,5) 122.1548 -DE/DX = 0.0 ! ! D66 D(16,13,15,19) -0.0025 -DE/DX = 0.0 ! ! D67 D(16,13,15,21) -117.9989 -DE/DX = 0.0 ! ! D68 D(20,13,15,5) -119.8484 -DE/DX = 0.0 ! ! D69 D(20,13,15,19) 117.9943 -DE/DX = 0.0 ! ! D70 D(20,13,15,21) -0.0021 -DE/DX = 0.0 ! ! D71 D(2,13,20,14) -139.5009 -DE/DX = 0.0 ! ! D72 D(15,13,20,14) -21.1837 -DE/DX = 0.0 ! ! D73 D(16,13,20,14) 97.9303 -DE/DX = 0.0 ! ! D74 D(17,14,20,13) 154.2693 -DE/DX = 0.0 ! ! D75 D(18,14,20,13) -84.2399 -DE/DX = 0.0 ! ! D76 D(21,14,20,13) 36.0361 -DE/DX = 0.0 ! ! D77 D(17,14,21,15) -154.2707 -DE/DX = 0.0 ! ! D78 D(18,14,21,15) 84.2382 -DE/DX = 0.0 ! ! D79 D(20,14,21,15) -36.0375 -DE/DX = 0.0 ! ! D80 D(5,15,21,14) 139.5043 -DE/DX = 0.0 ! ! D81 D(13,15,21,14) 21.1872 -DE/DX = 0.0 ! ! D82 D(19,15,21,14) -97.9266 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568144 0.220076 -0.008097 2 6 0 0.656783 -0.409104 0.626659 3 6 0 0.764609 0.113261 2.087487 4 6 0 0.764119 1.666648 2.087546 5 6 0 0.656017 2.189051 0.626750 6 6 0 -0.568537 1.559191 -0.008055 7 1 0 -1.380444 -0.385617 -0.401116 8 1 0 0.626932 -1.502737 0.605720 9 1 0 -0.077003 -0.280411 2.666274 10 1 0 -0.077773 2.059744 2.666317 11 1 0 0.625518 3.282667 0.605887 12 1 0 -1.381192 2.164432 -0.401033 13 6 0 1.872684 0.108995 -0.171048 14 6 0 3.938843 0.890937 0.326835 15 6 0 1.872233 1.671723 -0.170971 16 1 0 1.852997 -0.288338 -1.194283 17 1 0 4.679051 0.891099 1.131415 18 1 0 4.443357 0.891151 -0.657090 19 1 0 1.852361 2.069146 -1.194168 20 8 0 3.109521 -0.242222 0.456044 21 8 0 3.108849 2.023583 0.456203 22 1 0 1.682504 2.056967 2.534074 23 1 0 1.683264 -0.276512 2.533939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516321 0.000000 3 C 2.485782 1.555156 0.000000 4 C 2.873885 2.540563 1.553388 0.000000 5 C 2.403844 2.598155 2.540561 1.555157 0.000000 6 C 1.339115 2.403842 2.873898 2.485772 1.516323 7 H 1.086811 2.281922 3.323142 3.873548 3.439854 8 H 2.184734 1.094240 2.196824 3.501375 3.691962 9 H 2.764772 2.171413 1.094661 2.198512 3.285608 10 H 3.282885 3.285573 2.198511 1.094661 2.171405 11 H 3.343840 3.691962 3.501374 2.196825 1.094240 12 H 2.143821 3.439853 3.873564 3.323127 2.281922 13 C 2.448782 1.543755 2.515717 2.959129 2.538384 14 C 4.568935 3.542868 3.712201 3.712237 3.542880 15 C 2.844160 2.538380 2.959099 2.515719 1.543751 16 H 2.743620 2.182050 3.480788 3.972157 3.299452 17 H 5.411267 4.257222 4.103896 4.103944 4.257249 18 H 5.097714 4.204381 4.655213 4.655235 4.204371 19 H 3.268742 3.299476 3.972147 3.480793 2.182054 20 O 3.735554 2.464322 2.878643 3.436058 3.458310 21 O 4.121710 3.458272 3.435968 2.878617 2.464315 22 H 3.860339 3.282049 2.195442 1.093237 2.170024 23 H 3.431819 2.170014 1.093237 2.195442 3.282012 6 7 8 9 10 6 C 0.000000 7 H 2.143820 0.000000 8 H 3.343840 2.508233 0.000000 9 H 3.282953 3.334503 2.497096 0.000000 10 H 2.764719 4.133508 4.175397 2.340156 0.000000 11 H 2.184733 4.300493 4.785404 4.175435 2.497104 12 H 1.086811 2.550049 4.300493 4.133588 3.334441 13 C 2.844151 3.298547 2.180125 3.464580 3.957316 14 C 4.568937 5.518542 4.095876 4.792916 4.792963 15 C 2.448788 3.855582 3.497316 3.957311 3.464576 16 H 3.268689 3.330723 2.493594 4.316117 4.913817 17 H 5.411277 6.379351 4.735659 5.133057 5.133131 18 H 5.097706 5.967606 4.678727 5.731576 5.731602 19 H 2.743659 4.135918 4.183255 4.913846 4.316115 20 O 4.121721 4.573299 2.788288 3.878209 4.510343 21 O 3.735554 5.166525 4.314765 4.510261 3.878204 22 H 3.431820 4.895222 4.183811 2.928597 1.765240 23 H 3.860329 4.244143 2.517438 1.765238 2.928629 11 12 13 14 15 11 H 0.000000 12 H 2.508231 0.000000 13 C 3.497319 3.855570 0.000000 14 C 4.095896 5.518547 2.264582 0.000000 15 C 2.180125 3.298555 1.562728 2.264579 0.000000 16 H 4.183228 4.135857 1.097848 2.838176 2.211194 17 H 4.735706 6.379367 3.191205 1.093278 3.191209 18 H 4.678713 5.967595 2.730635 1.105732 2.730620 19 H 2.493586 3.330767 2.211194 2.838140 1.097849 20 O 4.314807 5.166533 1.430512 1.410148 2.363729 21 O 2.788303 4.573310 2.363724 1.410146 1.430515 22 H 2.517432 4.244130 3.338929 3.364906 2.738919 23 H 4.183774 4.895218 2.738878 3.364800 3.338842 16 17 18 19 20 16 H 0.000000 17 H 3.845324 0.000000 18 H 2.896504 1.803968 0.000000 19 H 2.357484 3.845297 2.896444 0.000000 20 O 2.074743 2.050357 2.074300 3.105813 0.000000 21 O 3.105841 2.050357 2.074304 2.074744 2.265804 22 H 4.407967 3.507990 4.377781 3.732129 3.411870 23 H 3.732102 3.507866 4.377695 4.407889 2.520522 21 22 23 21 O 0.000000 22 H 2.520539 0.000000 23 H 3.411702 2.333479 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.966279 0.669605 -0.807755 2 6 0 0.813607 1.299083 -0.049906 3 6 0 0.857021 0.776642 1.414226 4 6 0 0.857070 -0.776745 1.414167 5 6 0 0.813635 -1.299073 -0.050005 6 6 0 1.966290 -0.669510 -0.807812 7 1 0 2.733837 1.275098 -1.282509 8 1 0 0.841450 2.392708 -0.073768 9 1 0 1.754001 1.170037 1.903051 10 1 0 1.754101 -1.170119 1.902914 11 1 0 0.841505 -2.392695 -0.073953 12 1 0 2.733860 -1.274951 -1.282613 13 6 0 -0.478298 0.781381 -0.717846 14 6 0 -2.482240 -0.000017 -0.009351 15 6 0 -0.478289 -0.781346 -0.717883 16 1 0 -0.564239 1.178783 -1.737629 17 1 0 -3.135430 -0.000029 0.867347 18 1 0 -3.085637 -0.000019 -0.935933 19 1 0 -0.564269 -1.178701 -1.737681 20 8 0 -1.643686 1.132900 0.033599 21 8 0 -1.643650 -1.132904 0.033591 22 1 0 -0.010421 -1.166839 1.953104 23 1 0 -0.010523 1.166640 1.953149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484562 1.1562541 1.0539424 ********************************************************************** 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 -- -19.15227 -19.15227 -10.27709 -10.23655 -10.23637 Alpha occ. eigenvalues -- -10.19199 -10.19196 -10.18452 -10.18368 -10.17641 Alpha occ. eigenvalues -- -10.17623 -1.08575 -0.99240 -0.86134 -0.74891 Alpha occ. eigenvalues -- -0.74673 -0.73740 -0.64057 -0.61113 -0.59706 Alpha occ. eigenvalues -- -0.58525 -0.52888 -0.49675 -0.48919 -0.48380 Alpha occ. eigenvalues -- -0.46890 -0.45331 -0.42661 -0.39994 -0.39773 Alpha occ. eigenvalues -- -0.39008 -0.38206 -0.36773 -0.34784 -0.34394 Alpha occ. eigenvalues -- -0.31395 -0.30224 -0.29670 -0.26345 -0.26338 Alpha occ. eigenvalues -- -0.24473 Alpha virt. eigenvalues -- 0.01307 0.08692 0.10960 0.11925 0.13034 Alpha virt. eigenvalues -- 0.13512 0.13859 0.14565 0.15334 0.17152 Alpha virt. eigenvalues -- 0.17617 0.17779 0.18264 0.20590 0.20723 Alpha virt. eigenvalues -- 0.22047 0.23205 0.23430 0.24246 0.24579 Alpha virt. eigenvalues -- 0.24797 0.27782 0.31875 0.34511 0.38813 Alpha virt. eigenvalues -- 0.43217 0.48586 0.51091 0.52159 0.52970 Alpha virt. eigenvalues -- 0.54382 0.55780 0.58171 0.59786 0.59845 Alpha virt. eigenvalues -- 0.61005 0.62353 0.63168 0.63780 0.66713 Alpha virt. eigenvalues -- 0.67359 0.68297 0.71249 0.71430 0.75740 Alpha virt. eigenvalues -- 0.77905 0.80829 0.80867 0.83408 0.83646 Alpha virt. eigenvalues -- 0.84627 0.85217 0.85617 0.86580 0.86832 Alpha virt. eigenvalues -- 0.87945 0.88529 0.89830 0.90602 0.91314 Alpha virt. eigenvalues -- 0.94263 0.95116 0.97699 0.99815 1.04353 Alpha virt. eigenvalues -- 1.07946 1.12512 1.12549 1.16820 1.18561 Alpha virt. eigenvalues -- 1.19917 1.21403 1.23621 1.30991 1.32989 Alpha virt. eigenvalues -- 1.36182 1.42395 1.47251 1.47490 1.50911 Alpha virt. eigenvalues -- 1.55784 1.62940 1.63629 1.67941 1.68588 Alpha virt. eigenvalues -- 1.70153 1.72051 1.74465 1.75276 1.76012 Alpha virt. eigenvalues -- 1.79421 1.83404 1.85590 1.85875 1.90117 Alpha virt. eigenvalues -- 1.91495 1.93596 1.99813 2.00710 2.01703 Alpha virt. eigenvalues -- 2.02113 2.03970 2.06117 2.06160 2.10296 Alpha virt. eigenvalues -- 2.13406 2.14867 2.16588 2.16930 2.22911 Alpha virt. eigenvalues -- 2.23950 2.29060 2.33862 2.36198 2.36711 Alpha virt. eigenvalues -- 2.40169 2.41515 2.43762 2.44634 2.46904 Alpha virt. eigenvalues -- 2.49127 2.55271 2.57192 2.59921 2.66374 Alpha virt. eigenvalues -- 2.66667 2.69901 2.70391 2.72675 2.78599 Alpha virt. eigenvalues -- 2.82408 2.82848 2.87725 2.91933 2.95988 Alpha virt. eigenvalues -- 2.98980 3.18333 4.01736 4.17584 4.22869 Alpha virt. eigenvalues -- 4.26003 4.28976 4.37109 4.43402 4.55085 Alpha virt. eigenvalues -- 4.56624 4.71566 5.03262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967370 0.359034 -0.027062 -0.032989 -0.049699 0.655516 2 C 0.359034 5.031847 0.351292 -0.039101 0.000487 -0.049698 3 C -0.027062 0.351292 5.069571 0.361951 -0.039102 -0.032990 4 C -0.032989 -0.039101 0.361951 5.069567 0.351295 -0.027064 5 C -0.049699 0.000487 -0.039102 0.351295 5.031836 0.359038 6 C 0.655516 -0.049698 -0.032990 -0.027064 0.359038 4.967369 7 H 0.366991 -0.042989 0.003568 -0.000248 0.005526 -0.047038 8 H -0.035354 0.369476 -0.040057 0.005056 0.000047 0.006681 9 H -0.004233 -0.033002 0.366621 -0.031274 0.001271 0.002262 10 H 0.002263 0.001271 -0.031274 0.366620 -0.033004 -0.004233 11 H 0.006681 0.000047 0.005056 -0.040056 0.369476 -0.035355 12 H -0.047038 0.005526 -0.000248 0.003568 -0.042989 0.366991 13 C -0.036762 0.358373 -0.028264 -0.027039 -0.027543 -0.020011 14 C -0.000091 0.004040 0.001023 0.001023 0.004040 -0.000091 15 C -0.020012 -0.027542 -0.027040 -0.028265 0.358375 -0.036762 16 H 0.003031 -0.061145 0.006483 0.000193 0.003773 0.001565 17 H 0.000002 -0.000026 0.000031 0.000031 -0.000026 0.000002 18 H 0.000034 -0.000549 0.000070 0.000070 -0.000549 0.000034 19 H 0.001565 0.003773 0.000193 0.006483 -0.061141 0.003030 20 O 0.002164 -0.042009 -0.004343 0.001312 0.000109 0.000830 21 O 0.000830 0.000108 0.001313 -0.004342 -0.042008 0.002164 22 H 0.001037 0.000516 -0.029600 0.363133 -0.031321 0.004782 23 H 0.004782 -0.031324 0.363132 -0.029600 0.000516 0.001037 7 8 9 10 11 12 1 C 0.366991 -0.035354 -0.004233 0.002263 0.006681 -0.047038 2 C -0.042989 0.369476 -0.033002 0.001271 0.000047 0.005526 3 C 0.003568 -0.040057 0.366621 -0.031274 0.005056 -0.000248 4 C -0.000248 0.005056 -0.031274 0.366620 -0.040056 0.003568 5 C 0.005526 0.000047 0.001271 -0.033004 0.369476 -0.042989 6 C -0.047038 0.006681 0.002262 -0.004233 -0.035355 0.366991 7 H 0.593001 -0.005849 0.000484 -0.000013 -0.000129 -0.006595 8 H -0.005849 0.610737 -0.002677 -0.000150 0.000002 -0.000129 9 H 0.000484 -0.002677 0.601943 -0.010891 -0.000150 -0.000013 10 H -0.000013 -0.000150 -0.010891 0.601945 -0.002676 0.000484 11 H -0.000129 0.000002 -0.000150 -0.002676 0.610737 -0.005849 12 H -0.006595 -0.000129 -0.000013 0.000484 -0.005849 0.593001 13 C 0.002622 -0.036875 0.004858 0.000229 0.005471 0.000041 14 C 0.000002 -0.000321 0.000002 0.000002 -0.000321 0.000002 15 C 0.000041 0.005471 0.000229 0.004858 -0.036875 0.002623 16 H 0.000360 -0.005538 -0.000132 0.000013 -0.000188 -0.000001 17 H 0.000000 0.000013 -0.000005 -0.000005 0.000013 0.000000 18 H 0.000000 -0.000015 0.000001 0.000001 -0.000015 0.000000 19 H -0.000001 -0.000188 0.000013 -0.000132 -0.005538 0.000360 20 O -0.000049 0.000522 0.000343 0.000003 -0.000089 0.000003 21 O 0.000003 -0.000089 0.000003 0.000343 0.000522 -0.000049 22 H 0.000017 -0.000138 0.004244 -0.035789 -0.001091 -0.000177 23 H -0.000177 -0.001091 -0.035789 0.004244 -0.000138 0.000017 13 14 15 16 17 18 1 C -0.036762 -0.000091 -0.020012 0.003031 0.000002 0.000034 2 C 0.358373 0.004040 -0.027542 -0.061145 -0.000026 -0.000549 3 C -0.028264 0.001023 -0.027040 0.006483 0.000031 0.000070 4 C -0.027039 0.001023 -0.028265 0.000193 0.000031 0.000070 5 C -0.027543 0.004040 0.358375 0.003773 -0.000026 -0.000549 6 C -0.020011 -0.000091 -0.036762 0.001565 0.000002 0.000034 7 H 0.002622 0.000002 0.000041 0.000360 0.000000 0.000000 8 H -0.036875 -0.000321 0.005471 -0.005538 0.000013 -0.000015 9 H 0.004858 0.000002 0.000229 -0.000132 -0.000005 0.000001 10 H 0.000229 0.000002 0.004858 0.000013 -0.000005 0.000001 11 H 0.005471 -0.000321 -0.036875 -0.000188 0.000013 -0.000015 12 H 0.000041 0.000002 0.002623 -0.000001 0.000000 0.000000 13 C 4.934176 -0.061660 0.311166 0.365900 0.006386 -0.007665 14 C -0.061660 4.658604 -0.061660 0.003884 0.373081 0.360623 15 C 0.311166 -0.061660 4.934185 -0.049018 0.006386 -0.007665 16 H 0.365900 0.003884 -0.049018 0.644589 -0.000487 0.005052 17 H 0.006386 0.373081 0.006386 -0.000487 0.585087 -0.062011 18 H -0.007665 0.360623 -0.007665 0.005052 -0.062011 0.688946 19 H -0.049019 0.003884 0.365899 -0.004469 -0.000487 0.005052 20 O 0.220261 0.260600 -0.037574 -0.044884 -0.029816 -0.049743 21 O -0.037574 0.260602 0.220257 0.001682 -0.029816 -0.049742 22 H 0.002254 -0.000152 -0.010949 -0.000016 -0.000263 0.000090 23 H -0.010949 -0.000151 0.002254 0.000368 -0.000263 0.000090 19 20 21 22 23 1 C 0.001565 0.002164 0.000830 0.001037 0.004782 2 C 0.003773 -0.042009 0.000108 0.000516 -0.031324 3 C 0.000193 -0.004343 0.001313 -0.029600 0.363132 4 C 0.006483 0.001312 -0.004342 0.363133 -0.029600 5 C -0.061141 0.000109 -0.042008 -0.031321 0.000516 6 C 0.003030 0.000830 0.002164 0.004782 0.001037 7 H -0.000001 -0.000049 0.000003 0.000017 -0.000177 8 H -0.000188 0.000522 -0.000089 -0.000138 -0.001091 9 H 0.000013 0.000343 0.000003 0.004244 -0.035789 10 H -0.000132 0.000003 0.000343 -0.035789 0.004244 11 H -0.005538 -0.000089 0.000522 -0.001091 -0.000138 12 H 0.000360 0.000003 -0.000049 -0.000177 0.000017 13 C -0.049019 0.220261 -0.037574 0.002254 -0.010949 14 C 0.003884 0.260600 0.260602 -0.000152 -0.000151 15 C 0.365899 -0.037574 0.220257 -0.010949 0.002254 16 H -0.004469 -0.044884 0.001682 -0.000016 0.000368 17 H -0.000487 -0.029816 -0.029816 -0.000263 -0.000263 18 H 0.005052 -0.049743 -0.049742 0.000090 0.000090 19 H 0.644588 0.001682 -0.044884 0.000368 -0.000016 20 O 0.001682 8.266585 -0.059232 -0.000039 0.012655 21 O -0.044884 -0.059232 8.266583 0.012654 -0.000039 22 H 0.000368 -0.000039 0.012654 0.571590 -0.008233 23 H -0.000016 0.012655 -0.000039 -0.008233 0.571591 Mulliken charges: 1 1 C -0.118058 2 C -0.158406 3 C -0.270323 4 C -0.270320 5 C -0.158406 6 C -0.118060 7 H 0.130473 8 H 0.130468 9 H 0.135894 10 H 0.135893 11 H 0.130468 12 H 0.130473 13 C 0.131626 14 C 0.193038 15 C 0.131619 16 H 0.128983 17 H 0.152172 18 H 0.117892 19 H 0.128984 20 O -0.499290 21 O -0.499289 22 H 0.157084 23 H 0.157084 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012416 2 C -0.027938 3 C 0.022655 4 C 0.022658 5 C -0.027938 6 C 0.012414 13 C 0.260609 14 C 0.463102 15 C 0.260602 20 O -0.499290 21 O -0.499289 Electronic spatial extent (au): = 1343.8704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8130 Y= 0.0000 Z= -0.8177 Tot= 1.1531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3946 YY= -66.6242 ZZ= -63.8137 XY= 0.0001 XZ= -0.2817 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8829 YY= -2.3467 ZZ= 0.4638 XY= 0.0001 XZ= -0.2817 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.3869 YYY= 0.0003 ZZZ= 1.2576 XYY= 8.3541 XXY= -0.0004 XXZ= -1.2252 XZZ= -6.8462 YZZ= -0.0002 YYZ= -2.5727 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.3955 YYYY= -445.0050 ZZZZ= -377.4608 XXXY= 0.0014 XXXZ= -20.0453 YYYX= 0.0005 YYYZ= 0.0002 ZZZX= 0.4620 ZZZY= 0.0004 XXYY= -240.4125 XXZZ= -208.1258 YYZZ= -134.8990 XXYZ= 0.0000 YYXZ= -3.1085 ZZXY= 0.0000 N-N= 6.754322768941D+02 E-N=-2.516179745957D+03 KE= 4.960211417400D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C9H12O2|AF2115|14- Dec-2017|0||# opt=tight freq b3lyp/6-31g(d) geom=connectivity integral =grid=ultrafine||Title Card Required||0,1|C,-0.5681442988,0.2200757206 ,-0.0080966016|C,0.6567832489,-0.4091043592,0.6266591183|C,0.764609192 9,0.1132607716,2.0874871725|C,0.7641190443,1.6666484175,2.0875456239|C ,0.6560169943,2.1890507358,0.6267504856|C,-0.5685370007,1.5591907732,- 0.0080550849|H,-1.3804436929,-0.3856165591,-0.4011157524|H,0.626932192 2,-1.5027367366,0.605720191|H,-0.0770026,-0.2804114621,2.6662742299|H, -0.0777728856,2.0597444477,2.6663171019|H,0.6255177339,3.2826666717,0. 6058865869|H,-1.3811921467,2.1644321471,-0.4010333117|C,1.872683845,0. 1089953716,-0.1710483631|C,3.9388429036,0.8909366982,0.3268350351|C,1. 872232553,1.6717232456,-0.170971291|H,1.8529972922,-0.2883382017,-1.19 42832291|H,4.6790506703,0.8910986419,1.1314145942|H,4.4433573888,0.891 1511055,-0.6570897752|H,1.8523606936,2.0691461416,-1.1941683236|O,3.10 95207246,-0.2422215429,0.4560437061|O,3.1088488136,2.0235825264,0.4562 032247|H,1.6825040487,2.0569674272,2.5340735481|H,1.6832640548,-0.2765 115017,2.5339386643||Version=EM64W-G09RevD.01|State=1-A|HF=-500.588074 4|RMSD=7.673e-009|RMSF=2.605e-006|Dipole=-0.3513574,-0.0000715,-0.2869 809|Quadrupole=1.4316606,-1.7447078,0.3130472,0.000986,0.0966386,-0.00 01826|PG=C01 [X(C9H12O2)]||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 13 minutes 14.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 17:58:44 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoTSDFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5681442988,0.2200757206,-0.0080966016 C,0,0.6567832489,-0.4091043592,0.6266591183 C,0,0.7646091929,0.1132607716,2.0874871725 C,0,0.7641190443,1.6666484175,2.0875456239 C,0,0.6560169943,2.1890507358,0.6267504856 C,0,-0.5685370007,1.5591907732,-0.0080550849 H,0,-1.3804436929,-0.3856165591,-0.4011157524 H,0,0.6269321922,-1.5027367366,0.605720191 H,0,-0.0770026,-0.2804114621,2.6662742299 H,0,-0.0777728856,2.0597444477,2.6663171019 H,0,0.6255177339,3.2826666717,0.6058865869 H,0,-1.3811921467,2.1644321471,-0.4010333117 C,0,1.872683845,0.1089953716,-0.1710483631 C,0,3.9388429036,0.8909366982,0.3268350351 C,0,1.872232553,1.6717232456,-0.170971291 H,0,1.8529972922,-0.2883382017,-1.1942832291 H,0,4.6790506703,0.8910986419,1.1314145942 H,0,4.4433573888,0.8911511055,-0.6570897752 H,0,1.8523606936,2.0691461416,-1.1941683236 O,0,3.1095207246,-0.2422215429,0.4560437061 O,0,3.1088488136,2.0235825264,0.4562032247 H,0,1.6825040487,2.0569674272,2.5340735481 H,0,1.6832640548,-0.2765115017,2.5339386643 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5163 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3391 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0868 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5552 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0942 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5438 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5534 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0947 calculate D2E/DX2 analytically ! ! R9 R(3,23) 1.0932 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5552 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0947 calculate D2E/DX2 analytically ! ! R12 R(4,22) 1.0932 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5163 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0942 calculate D2E/DX2 analytically ! ! R15 R(5,15) 1.5438 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0868 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.5627 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0978 calculate D2E/DX2 analytically ! ! R19 R(13,20) 1.4305 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.0933 calculate D2E/DX2 analytically ! ! R21 R(14,18) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(14,20) 1.4101 calculate D2E/DX2 analytically ! ! R23 R(14,21) 1.4101 calculate D2E/DX2 analytically ! ! R24 R(15,19) 1.0978 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.4305 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.5295 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5953 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 123.8557 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.0508 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 112.6226 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 106.3018 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 110.8285 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 108.5451 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 110.3053 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.6276 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 108.818 calculate D2E/DX2 analytically ! ! A12 A(2,3,23) 108.7907 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 111.0613 calculate D2E/DX2 analytically ! ! A14 A(4,3,23) 110.9026 calculate D2E/DX2 analytically ! ! A15 A(9,3,23) 107.5726 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.6274 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 111.0612 calculate D2E/DX2 analytically ! ! A18 A(3,4,22) 110.9026 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 108.8173 calculate D2E/DX2 analytically ! ! A20 A(5,4,22) 108.7915 calculate D2E/DX2 analytically ! ! A21 A(10,4,22) 107.5727 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 108.05 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 110.8285 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 108.5454 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 112.6225 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 106.3022 calculate D2E/DX2 analytically ! ! A27 A(11,5,15) 110.3055 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 114.5296 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 123.8558 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.5952 calculate D2E/DX2 analytically ! ! A31 A(2,13,15) 109.5943 calculate D2E/DX2 analytically ! ! A32 A(2,13,16) 110.2444 calculate D2E/DX2 analytically ! ! A33 A(2,13,20) 111.8435 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 111.2207 calculate D2E/DX2 analytically ! ! A35 A(15,13,20) 104.226 calculate D2E/DX2 analytically ! ! A36 A(16,13,20) 109.586 calculate D2E/DX2 analytically ! ! A37 A(17,14,18) 110.2393 calculate D2E/DX2 analytically ! ! A38 A(17,14,20) 109.3215 calculate D2E/DX2 analytically ! ! A39 A(17,14,21) 109.3216 calculate D2E/DX2 analytically ! ! A40 A(18,14,20) 110.489 calculate D2E/DX2 analytically ! ! A41 A(18,14,21) 110.4895 calculate D2E/DX2 analytically ! ! A42 A(20,14,21) 106.9106 calculate D2E/DX2 analytically ! ! A43 A(5,15,13) 109.5947 calculate D2E/DX2 analytically ! ! A44 A(5,15,19) 110.2449 calculate D2E/DX2 analytically ! ! A45 A(5,15,21) 111.8431 calculate D2E/DX2 analytically ! ! A46 A(13,15,19) 111.2207 calculate D2E/DX2 analytically ! ! A47 A(13,15,21) 104.2255 calculate D2E/DX2 analytically ! ! A48 A(19,15,21) 109.5859 calculate D2E/DX2 analytically ! ! A49 A(13,20,14) 105.7254 calculate D2E/DX2 analytically ! ! A50 A(14,21,15) 105.7251 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 57.5161 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.7347 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -58.8329 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -120.9395 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 1.8096 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 122.7114 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0005 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -178.4158 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 178.4155 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0002 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -54.5613 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 67.0809 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,23) -175.9912 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -178.399 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -56.7569 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,23) 60.171 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 60.3192 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) -178.0386 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,23) -61.1107 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,15) 55.7203 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) -67.0173 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,20) 170.79 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,15) -60.2963 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,16) 176.9661 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,20) 54.7734 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,15) 178.1009 calculate D2E/DX2 analytically ! ! D27 D(8,2,13,16) 55.3633 calculate D2E/DX2 analytically ! ! D28 D(8,2,13,20) -66.8294 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0021 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 120.2825 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,22) -120.1536 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -120.2877 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.0031 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,22) 119.5607 calculate D2E/DX2 analytically ! ! D35 D(23,3,4,5) 120.1486 calculate D2E/DX2 analytically ! ! D36 D(23,3,4,10) -119.5668 calculate D2E/DX2 analytically ! ! D37 D(23,3,4,22) -0.003 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 54.5643 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 178.4014 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,15) -60.3165 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -67.0772 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 56.7599 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,15) 178.042 calculate D2E/DX2 analytically ! ! D44 D(22,4,5,6) 175.9947 calculate D2E/DX2 analytically ! ! D45 D(22,4,5,11) -60.1682 calculate D2E/DX2 analytically ! ! D46 D(22,4,5,15) 61.1139 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -57.5162 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 120.9388 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 179.7353 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) -1.8097 calculate D2E/DX2 analytically ! ! D51 D(15,5,6,1) 58.833 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,12) -122.712 calculate D2E/DX2 analytically ! ! D53 D(4,5,15,13) 60.2981 calculate D2E/DX2 analytically ! ! D54 D(4,5,15,19) -176.9637 calculate D2E/DX2 analytically ! ! D55 D(4,5,15,21) -54.7711 calculate D2E/DX2 analytically ! ! D56 D(6,5,15,13) -55.718 calculate D2E/DX2 analytically ! ! D57 D(6,5,15,19) 67.0202 calculate D2E/DX2 analytically ! ! D58 D(6,5,15,21) -170.7872 calculate D2E/DX2 analytically ! ! D59 D(11,5,15,13) -178.0988 calculate D2E/DX2 analytically ! ! D60 D(11,5,15,19) -55.3606 calculate D2E/DX2 analytically ! ! D61 D(11,5,15,21) 66.832 calculate D2E/DX2 analytically ! ! D62 D(2,13,15,5) -0.0016 calculate D2E/DX2 analytically ! ! D63 D(2,13,15,19) -122.1588 calculate D2E/DX2 analytically ! ! D64 D(2,13,15,21) 119.8448 calculate D2E/DX2 analytically ! ! D65 D(16,13,15,5) 122.1548 calculate D2E/DX2 analytically ! ! D66 D(16,13,15,19) -0.0025 calculate D2E/DX2 analytically ! ! D67 D(16,13,15,21) -117.9989 calculate D2E/DX2 analytically ! ! D68 D(20,13,15,5) -119.8484 calculate D2E/DX2 analytically ! ! D69 D(20,13,15,19) 117.9943 calculate D2E/DX2 analytically ! ! D70 D(20,13,15,21) -0.0021 calculate D2E/DX2 analytically ! ! D71 D(2,13,20,14) -139.5009 calculate D2E/DX2 analytically ! ! D72 D(15,13,20,14) -21.1837 calculate D2E/DX2 analytically ! ! D73 D(16,13,20,14) 97.9303 calculate D2E/DX2 analytically ! ! D74 D(17,14,20,13) 154.2693 calculate D2E/DX2 analytically ! ! D75 D(18,14,20,13) -84.2399 calculate D2E/DX2 analytically ! ! D76 D(21,14,20,13) 36.0361 calculate D2E/DX2 analytically ! ! D77 D(17,14,21,15) -154.2707 calculate D2E/DX2 analytically ! ! D78 D(18,14,21,15) 84.2382 calculate D2E/DX2 analytically ! ! D79 D(20,14,21,15) -36.0375 calculate D2E/DX2 analytically ! ! D80 D(5,15,21,14) 139.5043 calculate D2E/DX2 analytically ! ! D81 D(13,15,21,14) 21.1872 calculate D2E/DX2 analytically ! ! D82 D(19,15,21,14) -97.9266 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 -0.568144 0.220076 -0.008097 2 6 0 0.656783 -0.409104 0.626659 3 6 0 0.764609 0.113261 2.087487 4 6 0 0.764119 1.666648 2.087546 5 6 0 0.656017 2.189051 0.626750 6 6 0 -0.568537 1.559191 -0.008055 7 1 0 -1.380444 -0.385617 -0.401116 8 1 0 0.626932 -1.502737 0.605720 9 1 0 -0.077003 -0.280411 2.666274 10 1 0 -0.077773 2.059744 2.666317 11 1 0 0.625518 3.282667 0.605887 12 1 0 -1.381192 2.164432 -0.401033 13 6 0 1.872684 0.108995 -0.171048 14 6 0 3.938843 0.890937 0.326835 15 6 0 1.872233 1.671723 -0.170971 16 1 0 1.852997 -0.288338 -1.194283 17 1 0 4.679051 0.891099 1.131415 18 1 0 4.443357 0.891151 -0.657090 19 1 0 1.852361 2.069146 -1.194168 20 8 0 3.109521 -0.242222 0.456044 21 8 0 3.108849 2.023583 0.456203 22 1 0 1.682504 2.056967 2.534074 23 1 0 1.683264 -0.276512 2.533939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516321 0.000000 3 C 2.485782 1.555156 0.000000 4 C 2.873885 2.540563 1.553388 0.000000 5 C 2.403844 2.598155 2.540561 1.555157 0.000000 6 C 1.339115 2.403842 2.873898 2.485772 1.516323 7 H 1.086811 2.281922 3.323142 3.873548 3.439854 8 H 2.184734 1.094240 2.196824 3.501375 3.691962 9 H 2.764772 2.171413 1.094661 2.198512 3.285608 10 H 3.282885 3.285573 2.198511 1.094661 2.171405 11 H 3.343840 3.691962 3.501374 2.196825 1.094240 12 H 2.143821 3.439853 3.873564 3.323127 2.281922 13 C 2.448782 1.543755 2.515717 2.959129 2.538384 14 C 4.568935 3.542868 3.712201 3.712237 3.542880 15 C 2.844160 2.538380 2.959099 2.515719 1.543751 16 H 2.743620 2.182050 3.480788 3.972157 3.299452 17 H 5.411267 4.257222 4.103896 4.103944 4.257249 18 H 5.097714 4.204381 4.655213 4.655235 4.204371 19 H 3.268742 3.299476 3.972147 3.480793 2.182054 20 O 3.735554 2.464322 2.878643 3.436058 3.458310 21 O 4.121710 3.458272 3.435968 2.878617 2.464315 22 H 3.860339 3.282049 2.195442 1.093237 2.170024 23 H 3.431819 2.170014 1.093237 2.195442 3.282012 6 7 8 9 10 6 C 0.000000 7 H 2.143820 0.000000 8 H 3.343840 2.508233 0.000000 9 H 3.282953 3.334503 2.497096 0.000000 10 H 2.764719 4.133508 4.175397 2.340156 0.000000 11 H 2.184733 4.300493 4.785404 4.175435 2.497104 12 H 1.086811 2.550049 4.300493 4.133588 3.334441 13 C 2.844151 3.298547 2.180125 3.464580 3.957316 14 C 4.568937 5.518542 4.095876 4.792916 4.792963 15 C 2.448788 3.855582 3.497316 3.957311 3.464576 16 H 3.268689 3.330723 2.493594 4.316117 4.913817 17 H 5.411277 6.379351 4.735659 5.133057 5.133131 18 H 5.097706 5.967606 4.678727 5.731576 5.731602 19 H 2.743659 4.135918 4.183255 4.913846 4.316115 20 O 4.121721 4.573299 2.788288 3.878209 4.510343 21 O 3.735554 5.166525 4.314765 4.510261 3.878204 22 H 3.431820 4.895222 4.183811 2.928597 1.765240 23 H 3.860329 4.244143 2.517438 1.765238 2.928629 11 12 13 14 15 11 H 0.000000 12 H 2.508231 0.000000 13 C 3.497319 3.855570 0.000000 14 C 4.095896 5.518547 2.264582 0.000000 15 C 2.180125 3.298555 1.562728 2.264579 0.000000 16 H 4.183228 4.135857 1.097848 2.838176 2.211194 17 H 4.735706 6.379367 3.191205 1.093278 3.191209 18 H 4.678713 5.967595 2.730635 1.105732 2.730620 19 H 2.493586 3.330767 2.211194 2.838140 1.097849 20 O 4.314807 5.166533 1.430512 1.410148 2.363729 21 O 2.788303 4.573310 2.363724 1.410146 1.430515 22 H 2.517432 4.244130 3.338929 3.364906 2.738919 23 H 4.183774 4.895218 2.738878 3.364800 3.338842 16 17 18 19 20 16 H 0.000000 17 H 3.845324 0.000000 18 H 2.896504 1.803968 0.000000 19 H 2.357484 3.845297 2.896444 0.000000 20 O 2.074743 2.050357 2.074300 3.105813 0.000000 21 O 3.105841 2.050357 2.074304 2.074744 2.265804 22 H 4.407967 3.507990 4.377781 3.732129 3.411870 23 H 3.732102 3.507866 4.377695 4.407889 2.520522 21 22 23 21 O 0.000000 22 H 2.520539 0.000000 23 H 3.411702 2.333479 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.966279 0.669605 -0.807755 2 6 0 0.813607 1.299083 -0.049906 3 6 0 0.857021 0.776642 1.414226 4 6 0 0.857070 -0.776745 1.414167 5 6 0 0.813635 -1.299073 -0.050005 6 6 0 1.966290 -0.669510 -0.807812 7 1 0 2.733837 1.275098 -1.282509 8 1 0 0.841450 2.392708 -0.073768 9 1 0 1.754001 1.170037 1.903051 10 1 0 1.754101 -1.170119 1.902914 11 1 0 0.841505 -2.392695 -0.073953 12 1 0 2.733860 -1.274951 -1.282613 13 6 0 -0.478298 0.781381 -0.717846 14 6 0 -2.482240 -0.000017 -0.009351 15 6 0 -0.478289 -0.781346 -0.717883 16 1 0 -0.564239 1.178783 -1.737629 17 1 0 -3.135430 -0.000029 0.867347 18 1 0 -3.085637 -0.000019 -0.935933 19 1 0 -0.564269 -1.178701 -1.737681 20 8 0 -1.643686 1.132900 0.033599 21 8 0 -1.643650 -1.132904 0.033591 22 1 0 -0.010421 -1.166839 1.953104 23 1 0 -0.010523 1.166640 1.953149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484562 1.1562541 1.0539424 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 675.4322768941 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= 6.90D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoTSDFT.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) = -500.588074445 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= 7.54D+01 4.71D+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= 1.35D+01 9.49D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 4.18D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.81D-04 2.32D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.86D-07 9.32D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.82D-10 2.18D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-13 7.09D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.41D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 88.11 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 -- -19.15227 -19.15227 -10.27709 -10.23655 -10.23637 Alpha occ. eigenvalues -- -10.19199 -10.19196 -10.18452 -10.18368 -10.17641 Alpha occ. eigenvalues -- -10.17623 -1.08575 -0.99240 -0.86134 -0.74891 Alpha occ. eigenvalues -- -0.74673 -0.73740 -0.64057 -0.61113 -0.59706 Alpha occ. eigenvalues -- -0.58525 -0.52888 -0.49675 -0.48919 -0.48380 Alpha occ. eigenvalues -- -0.46890 -0.45331 -0.42661 -0.39994 -0.39773 Alpha occ. eigenvalues -- -0.39008 -0.38206 -0.36773 -0.34784 -0.34394 Alpha occ. eigenvalues -- -0.31395 -0.30224 -0.29670 -0.26345 -0.26338 Alpha occ. eigenvalues -- -0.24473 Alpha virt. eigenvalues -- 0.01307 0.08692 0.10960 0.11925 0.13034 Alpha virt. eigenvalues -- 0.13512 0.13859 0.14565 0.15334 0.17152 Alpha virt. eigenvalues -- 0.17617 0.17779 0.18264 0.20590 0.20723 Alpha virt. eigenvalues -- 0.22047 0.23205 0.23430 0.24246 0.24579 Alpha virt. eigenvalues -- 0.24797 0.27782 0.31875 0.34511 0.38813 Alpha virt. eigenvalues -- 0.43217 0.48586 0.51091 0.52159 0.52970 Alpha virt. eigenvalues -- 0.54382 0.55780 0.58171 0.59786 0.59845 Alpha virt. eigenvalues -- 0.61005 0.62353 0.63168 0.63780 0.66713 Alpha virt. eigenvalues -- 0.67359 0.68297 0.71249 0.71430 0.75740 Alpha virt. eigenvalues -- 0.77905 0.80829 0.80867 0.83408 0.83646 Alpha virt. eigenvalues -- 0.84627 0.85217 0.85617 0.86580 0.86832 Alpha virt. eigenvalues -- 0.87945 0.88529 0.89830 0.90602 0.91314 Alpha virt. eigenvalues -- 0.94263 0.95116 0.97699 0.99815 1.04353 Alpha virt. eigenvalues -- 1.07946 1.12512 1.12549 1.16820 1.18561 Alpha virt. eigenvalues -- 1.19917 1.21403 1.23621 1.30991 1.32989 Alpha virt. eigenvalues -- 1.36182 1.42395 1.47251 1.47490 1.50911 Alpha virt. eigenvalues -- 1.55784 1.62940 1.63629 1.67941 1.68588 Alpha virt. eigenvalues -- 1.70153 1.72051 1.74465 1.75276 1.76012 Alpha virt. eigenvalues -- 1.79421 1.83404 1.85590 1.85875 1.90117 Alpha virt. eigenvalues -- 1.91495 1.93596 1.99813 2.00710 2.01703 Alpha virt. eigenvalues -- 2.02113 2.03970 2.06117 2.06160 2.10296 Alpha virt. eigenvalues -- 2.13406 2.14867 2.16588 2.16930 2.22911 Alpha virt. eigenvalues -- 2.23950 2.29060 2.33862 2.36198 2.36711 Alpha virt. eigenvalues -- 2.40169 2.41515 2.43762 2.44634 2.46904 Alpha virt. eigenvalues -- 2.49127 2.55271 2.57192 2.59921 2.66374 Alpha virt. eigenvalues -- 2.66667 2.69901 2.70391 2.72675 2.78599 Alpha virt. eigenvalues -- 2.82408 2.82848 2.87725 2.91933 2.95988 Alpha virt. eigenvalues -- 2.98980 3.18333 4.01736 4.17584 4.22869 Alpha virt. eigenvalues -- 4.26003 4.28976 4.37109 4.43402 4.55085 Alpha virt. eigenvalues -- 4.56624 4.71566 5.03262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967370 0.359034 -0.027062 -0.032989 -0.049699 0.655516 2 C 0.359034 5.031847 0.351292 -0.039101 0.000487 -0.049698 3 C -0.027062 0.351292 5.069571 0.361951 -0.039102 -0.032990 4 C -0.032989 -0.039101 0.361951 5.069567 0.351295 -0.027064 5 C -0.049699 0.000487 -0.039102 0.351295 5.031835 0.359038 6 C 0.655516 -0.049698 -0.032990 -0.027064 0.359038 4.967369 7 H 0.366991 -0.042989 0.003568 -0.000248 0.005526 -0.047038 8 H -0.035354 0.369476 -0.040057 0.005056 0.000047 0.006681 9 H -0.004233 -0.033002 0.366621 -0.031274 0.001271 0.002262 10 H 0.002263 0.001271 -0.031274 0.366620 -0.033004 -0.004233 11 H 0.006681 0.000047 0.005056 -0.040056 0.369476 -0.035355 12 H -0.047038 0.005526 -0.000248 0.003568 -0.042989 0.366991 13 C -0.036762 0.358373 -0.028264 -0.027039 -0.027543 -0.020011 14 C -0.000091 0.004040 0.001023 0.001023 0.004040 -0.000091 15 C -0.020012 -0.027542 -0.027040 -0.028265 0.358375 -0.036762 16 H 0.003031 -0.061145 0.006483 0.000193 0.003773 0.001565 17 H 0.000002 -0.000026 0.000031 0.000031 -0.000026 0.000002 18 H 0.000034 -0.000549 0.000070 0.000070 -0.000549 0.000034 19 H 0.001565 0.003773 0.000193 0.006483 -0.061141 0.003030 20 O 0.002164 -0.042009 -0.004343 0.001312 0.000109 0.000830 21 O 0.000830 0.000108 0.001313 -0.004342 -0.042008 0.002164 22 H 0.001037 0.000516 -0.029600 0.363133 -0.031321 0.004782 23 H 0.004782 -0.031324 0.363132 -0.029600 0.000516 0.001037 7 8 9 10 11 12 1 C 0.366991 -0.035354 -0.004233 0.002263 0.006681 -0.047038 2 C -0.042989 0.369476 -0.033002 0.001271 0.000047 0.005526 3 C 0.003568 -0.040057 0.366621 -0.031274 0.005056 -0.000248 4 C -0.000248 0.005056 -0.031274 0.366620 -0.040056 0.003568 5 C 0.005526 0.000047 0.001271 -0.033004 0.369476 -0.042989 6 C -0.047038 0.006681 0.002262 -0.004233 -0.035355 0.366991 7 H 0.593001 -0.005849 0.000484 -0.000013 -0.000129 -0.006595 8 H -0.005849 0.610737 -0.002677 -0.000150 0.000002 -0.000129 9 H 0.000484 -0.002677 0.601943 -0.010891 -0.000150 -0.000013 10 H -0.000013 -0.000150 -0.010891 0.601945 -0.002676 0.000484 11 H -0.000129 0.000002 -0.000150 -0.002676 0.610737 -0.005849 12 H -0.006595 -0.000129 -0.000013 0.000484 -0.005849 0.593001 13 C 0.002622 -0.036875 0.004858 0.000229 0.005471 0.000041 14 C 0.000002 -0.000321 0.000002 0.000002 -0.000321 0.000002 15 C 0.000041 0.005471 0.000229 0.004858 -0.036875 0.002623 16 H 0.000360 -0.005538 -0.000132 0.000013 -0.000188 -0.000001 17 H 0.000000 0.000013 -0.000005 -0.000005 0.000013 0.000000 18 H 0.000000 -0.000015 0.000001 0.000001 -0.000015 0.000000 19 H -0.000001 -0.000188 0.000013 -0.000132 -0.005538 0.000360 20 O -0.000049 0.000522 0.000343 0.000003 -0.000089 0.000003 21 O 0.000003 -0.000089 0.000003 0.000343 0.000522 -0.000049 22 H 0.000017 -0.000138 0.004244 -0.035789 -0.001091 -0.000177 23 H -0.000177 -0.001091 -0.035789 0.004244 -0.000138 0.000017 13 14 15 16 17 18 1 C -0.036762 -0.000091 -0.020012 0.003031 0.000002 0.000034 2 C 0.358373 0.004040 -0.027542 -0.061145 -0.000026 -0.000549 3 C -0.028264 0.001023 -0.027040 0.006483 0.000031 0.000070 4 C -0.027039 0.001023 -0.028265 0.000193 0.000031 0.000070 5 C -0.027543 0.004040 0.358375 0.003773 -0.000026 -0.000549 6 C -0.020011 -0.000091 -0.036762 0.001565 0.000002 0.000034 7 H 0.002622 0.000002 0.000041 0.000360 0.000000 0.000000 8 H -0.036875 -0.000321 0.005471 -0.005538 0.000013 -0.000015 9 H 0.004858 0.000002 0.000229 -0.000132 -0.000005 0.000001 10 H 0.000229 0.000002 0.004858 0.000013 -0.000005 0.000001 11 H 0.005471 -0.000321 -0.036875 -0.000188 0.000013 -0.000015 12 H 0.000041 0.000002 0.002623 -0.000001 0.000000 0.000000 13 C 4.934176 -0.061660 0.311166 0.365900 0.006386 -0.007665 14 C -0.061660 4.658604 -0.061660 0.003884 0.373081 0.360623 15 C 0.311166 -0.061660 4.934185 -0.049018 0.006386 -0.007665 16 H 0.365900 0.003884 -0.049018 0.644589 -0.000487 0.005052 17 H 0.006386 0.373081 0.006386 -0.000487 0.585087 -0.062011 18 H -0.007665 0.360623 -0.007665 0.005052 -0.062011 0.688946 19 H -0.049019 0.003884 0.365899 -0.004469 -0.000487 0.005052 20 O 0.220260 0.260600 -0.037574 -0.044884 -0.029816 -0.049743 21 O -0.037574 0.260602 0.220257 0.001682 -0.029816 -0.049742 22 H 0.002254 -0.000152 -0.010949 -0.000016 -0.000263 0.000090 23 H -0.010949 -0.000151 0.002254 0.000368 -0.000263 0.000090 19 20 21 22 23 1 C 0.001565 0.002164 0.000830 0.001037 0.004782 2 C 0.003773 -0.042009 0.000108 0.000516 -0.031324 3 C 0.000193 -0.004343 0.001313 -0.029600 0.363132 4 C 0.006483 0.001312 -0.004342 0.363133 -0.029600 5 C -0.061141 0.000109 -0.042008 -0.031321 0.000516 6 C 0.003030 0.000830 0.002164 0.004782 0.001037 7 H -0.000001 -0.000049 0.000003 0.000017 -0.000177 8 H -0.000188 0.000522 -0.000089 -0.000138 -0.001091 9 H 0.000013 0.000343 0.000003 0.004244 -0.035789 10 H -0.000132 0.000003 0.000343 -0.035789 0.004244 11 H -0.005538 -0.000089 0.000522 -0.001091 -0.000138 12 H 0.000360 0.000003 -0.000049 -0.000177 0.000017 13 C -0.049019 0.220260 -0.037574 0.002254 -0.010949 14 C 0.003884 0.260600 0.260602 -0.000152 -0.000151 15 C 0.365899 -0.037574 0.220257 -0.010949 0.002254 16 H -0.004469 -0.044884 0.001682 -0.000016 0.000368 17 H -0.000487 -0.029816 -0.029816 -0.000263 -0.000263 18 H 0.005052 -0.049743 -0.049742 0.000090 0.000090 19 H 0.644588 0.001682 -0.044884 0.000368 -0.000016 20 O 0.001682 8.266585 -0.059232 -0.000039 0.012655 21 O -0.044884 -0.059232 8.266583 0.012654 -0.000039 22 H 0.000368 -0.000039 0.012654 0.571590 -0.008233 23 H -0.000016 0.012655 -0.000039 -0.008233 0.571591 Mulliken charges: 1 1 C -0.118057 2 C -0.158406 3 C -0.270324 4 C -0.270320 5 C -0.158406 6 C -0.118060 7 H 0.130473 8 H 0.130468 9 H 0.135894 10 H 0.135893 11 H 0.130468 12 H 0.130473 13 C 0.131626 14 C 0.193038 15 C 0.131619 16 H 0.128983 17 H 0.152172 18 H 0.117892 19 H 0.128984 20 O -0.499290 21 O -0.499289 22 H 0.157084 23 H 0.157084 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012416 2 C -0.027938 3 C 0.022655 4 C 0.022658 5 C -0.027938 6 C 0.012414 13 C 0.260609 14 C 0.463103 15 C 0.260602 20 O -0.499290 21 O -0.499289 APT charges: 1 1 C -0.029369 2 C 0.068100 3 C 0.073688 4 C 0.073691 5 C 0.068105 6 C -0.029369 7 H 0.007282 8 H -0.048066 9 H -0.043000 10 H -0.043000 11 H -0.048067 12 H 0.007282 13 C 0.416577 14 C 0.872405 15 C 0.416574 16 H -0.084164 17 H -0.045874 18 H -0.125536 19 H -0.084164 20 O -0.700949 21 O -0.700947 22 H -0.010601 23 H -0.010599 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022086 2 C 0.020034 3 C 0.020089 4 C 0.020090 5 C 0.020038 6 C -0.022087 13 C 0.332414 14 C 0.700995 15 C 0.332410 20 O -0.700949 21 O -0.700947 Electronic spatial extent (au): = 1343.8704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8130 Y= 0.0000 Z= -0.8177 Tot= 1.1531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3946 YY= -66.6242 ZZ= -63.8137 XY= 0.0001 XZ= -0.2817 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8829 YY= -2.3467 ZZ= 0.4638 XY= 0.0001 XZ= -0.2817 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.3869 YYY= 0.0003 ZZZ= 1.2576 XYY= 8.3541 XXY= -0.0004 XXZ= -1.2252 XZZ= -6.8462 YZZ= -0.0002 YYZ= -2.5727 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.3954 YYYY= -445.0050 ZZZZ= -377.4608 XXXY= 0.0014 XXXZ= -20.0453 YYYX= 0.0005 YYYZ= 0.0002 ZZZX= 0.4620 ZZZY= 0.0004 XXYY= -240.4125 XXZZ= -208.1258 YYZZ= -134.8990 XXYZ= 0.0000 YYXZ= -3.1085 ZZXY= 0.0000 N-N= 6.754322768941D+02 E-N=-2.516179747508D+03 KE= 4.960211425012D+02 Exact polarizability: 97.211 0.000 87.205 -4.823 0.000 79.925 Approx polarizability: 129.770 0.000 142.164 -9.951 0.001 115.921 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 --- -8.4016 -2.6378 -0.9320 -0.0006 -0.0004 -0.0002 Low frequencies --- 85.4336 182.0207 253.7419 Diagonal vibrational polarizability: 9.6261886 8.9443324 6.0236265 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 -- 85.4303 182.0205 253.7408 Red. masses -- 4.2453 2.4896 1.9656 Frc consts -- 0.0183 0.0486 0.0746 IR Inten -- 1.3151 1.6958 0.5466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.05 0.00 0.05 0.02 -0.04 0.01 2 6 0.03 0.03 -0.07 -0.01 0.00 -0.05 0.01 -0.01 -0.02 3 6 0.12 0.12 -0.04 -0.12 0.00 -0.04 -0.16 0.03 -0.01 4 6 -0.12 0.12 0.04 -0.12 0.00 -0.04 0.16 0.03 0.01 5 6 -0.03 0.03 0.07 -0.01 0.00 -0.05 -0.01 -0.01 0.02 6 6 0.00 -0.04 0.06 0.05 0.00 0.05 -0.02 -0.04 -0.01 7 1 0.01 -0.09 -0.10 0.10 0.00 0.13 0.03 -0.06 0.02 8 1 0.06 0.03 -0.14 -0.01 0.00 -0.05 0.03 -0.01 -0.05 9 1 0.26 0.00 -0.19 -0.16 0.00 0.03 -0.36 0.23 0.20 10 1 -0.26 0.00 0.19 -0.16 0.00 0.03 0.36 0.23 -0.20 11 1 -0.06 0.03 0.14 -0.01 0.00 -0.05 -0.03 -0.01 0.05 12 1 -0.01 -0.09 0.10 0.10 0.00 0.13 -0.03 -0.06 -0.02 13 6 -0.02 0.02 0.06 0.01 -0.01 -0.08 0.00 0.00 0.00 14 6 0.00 -0.03 0.00 0.05 0.00 0.25 0.00 0.04 0.00 15 6 0.02 0.02 -0.06 0.01 0.01 -0.08 0.00 0.00 0.00 16 1 -0.18 0.09 0.10 0.00 0.01 -0.07 -0.06 0.01 0.01 17 1 0.00 -0.18 0.00 0.36 0.00 0.48 0.00 0.01 0.00 18 1 0.00 0.20 0.00 -0.29 0.00 0.47 0.00 0.14 0.00 19 1 0.18 0.09 -0.10 0.00 -0.01 -0.07 0.06 0.01 -0.01 20 8 0.06 -0.10 0.24 0.04 0.01 -0.04 0.05 -0.01 0.09 21 8 -0.06 -0.10 -0.24 0.04 -0.01 -0.04 -0.05 -0.01 -0.09 22 1 -0.26 0.28 -0.06 -0.16 0.00 -0.11 0.37 -0.15 0.23 23 1 0.26 0.28 0.06 -0.16 0.01 -0.11 -0.37 -0.15 -0.23 4 5 6 A A A Frequencies -- 297.9042 349.0913 355.3382 Red. masses -- 3.3004 2.4300 4.3719 Frc consts -- 0.1726 0.1745 0.3252 IR Inten -- 8.8362 0.7327 2.6258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.10 0.00 0.13 -0.02 0.17 0.01 2 6 0.00 -0.01 0.08 -0.04 0.00 -0.07 -0.08 -0.02 -0.02 3 6 0.15 0.00 0.08 0.10 0.00 -0.08 0.01 -0.03 -0.01 4 6 0.15 0.00 0.08 0.10 0.00 -0.08 -0.01 -0.03 0.01 5 6 0.00 0.01 0.08 -0.04 0.00 -0.07 0.08 -0.02 0.02 6 6 -0.04 0.00 0.00 0.10 0.00 0.13 0.02 0.17 -0.01 7 1 -0.09 0.00 -0.07 0.30 0.00 0.46 -0.06 0.23 0.03 8 1 -0.01 -0.01 0.08 -0.05 0.00 -0.09 -0.31 -0.02 0.01 9 1 0.22 0.01 -0.04 0.17 0.00 -0.20 0.07 -0.05 -0.12 10 1 0.22 -0.01 -0.04 0.17 0.00 -0.20 -0.07 -0.05 0.12 11 1 -0.01 0.01 0.08 -0.05 0.00 -0.09 0.31 -0.02 -0.01 12 1 -0.09 0.00 -0.07 0.30 0.00 0.46 0.06 0.23 -0.03 13 6 0.01 -0.01 0.00 -0.08 -0.01 -0.02 0.05 -0.19 -0.06 14 6 -0.07 0.00 0.10 -0.07 0.00 -0.01 0.00 0.18 0.00 15 6 0.01 0.01 0.00 -0.08 0.01 -0.02 -0.05 -0.19 0.06 16 1 0.17 -0.02 -0.01 -0.12 0.00 -0.02 0.04 -0.27 -0.09 17 1 0.24 0.00 0.33 -0.11 0.00 -0.04 0.00 0.29 0.00 18 1 -0.42 0.00 0.33 -0.03 0.00 -0.04 0.00 0.29 0.00 19 1 0.17 0.02 -0.01 -0.12 0.00 -0.02 -0.04 -0.27 0.09 20 8 -0.09 0.03 -0.19 -0.06 -0.01 0.03 0.20 -0.02 0.02 21 8 -0.09 -0.03 -0.19 -0.06 0.01 0.03 -0.20 -0.02 -0.02 22 1 0.22 0.00 0.19 0.18 0.00 0.05 -0.08 -0.01 -0.08 23 1 0.22 0.00 0.19 0.18 0.00 0.05 0.08 -0.01 0.08 7 8 9 A A A Frequencies -- 401.6541 490.1741 589.2771 Red. masses -- 4.2865 4.0544 4.2825 Frc consts -- 0.4074 0.5740 0.8762 IR Inten -- 0.0265 0.9951 0.0605 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.20 0.20 0.00 -0.10 0.10 0.13 -0.17 2 6 0.11 0.04 0.09 0.17 -0.04 -0.01 0.19 0.10 -0.04 3 6 0.03 0.16 0.08 -0.04 0.00 0.00 0.03 -0.09 -0.04 4 6 -0.03 0.16 -0.08 -0.04 0.00 0.00 -0.03 -0.09 0.04 5 6 -0.11 0.04 -0.09 0.17 0.04 -0.01 -0.19 0.10 0.04 6 6 -0.16 0.00 -0.20 0.20 0.00 -0.10 -0.10 0.13 0.17 7 1 0.30 -0.04 0.39 0.11 0.05 -0.18 0.14 -0.05 -0.33 8 1 0.05 0.04 -0.05 0.21 -0.04 -0.02 0.12 0.10 0.12 9 1 0.02 0.09 0.16 -0.20 0.04 0.26 -0.11 -0.11 0.22 10 1 -0.02 0.09 -0.16 -0.20 -0.04 0.26 0.11 -0.11 -0.22 11 1 -0.05 0.04 0.05 0.21 0.04 -0.02 -0.12 0.10 -0.12 12 1 -0.30 -0.04 -0.39 0.11 -0.05 -0.18 -0.14 -0.05 0.33 13 6 0.09 -0.07 0.03 -0.01 -0.01 0.11 0.09 0.04 -0.02 14 6 0.00 -0.06 0.00 -0.17 0.00 0.02 0.00 -0.08 0.00 15 6 -0.09 -0.07 -0.03 -0.01 0.01 0.11 -0.09 0.04 0.02 16 1 0.19 -0.04 0.03 -0.01 -0.04 0.10 0.10 0.04 -0.03 17 1 0.00 0.01 0.00 -0.13 0.00 0.04 0.00 0.04 0.00 18 1 0.00 -0.09 0.00 -0.21 0.00 0.05 0.00 -0.10 0.00 19 1 -0.19 -0.04 -0.03 -0.01 0.04 0.10 -0.10 0.04 0.03 20 8 0.04 -0.08 -0.05 -0.15 0.02 0.00 0.06 -0.09 -0.05 21 8 -0.04 -0.08 0.05 -0.15 -0.02 0.00 -0.06 -0.09 0.05 22 1 -0.01 0.16 -0.05 -0.22 0.03 -0.27 0.11 -0.10 0.27 23 1 0.01 0.16 0.05 -0.22 -0.03 -0.27 -0.11 -0.10 -0.27 10 11 12 A A A Frequencies -- 626.9371 640.9647 714.3605 Red. masses -- 3.5616 5.7961 1.6877 Frc consts -- 0.8248 1.4030 0.5074 IR Inten -- 0.0239 4.5835 35.0340 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 0.13 -0.12 0.01 0.07 0.05 0.00 0.11 2 6 -0.02 0.02 -0.13 0.04 0.28 -0.01 0.02 0.05 0.02 3 6 -0.01 -0.10 -0.14 -0.01 0.04 -0.21 0.00 0.01 -0.06 4 6 0.01 -0.10 0.14 -0.01 -0.04 -0.21 0.00 -0.01 -0.06 5 6 0.02 0.02 0.13 0.04 -0.28 -0.01 0.02 -0.05 0.02 6 6 -0.15 0.05 -0.13 -0.12 -0.01 0.07 0.05 0.00 0.11 7 1 0.32 -0.01 0.32 0.06 -0.18 0.13 -0.35 -0.03 -0.56 8 1 0.01 0.02 0.04 0.10 0.28 -0.05 0.04 0.05 0.02 9 1 0.04 -0.07 -0.28 -0.08 -0.05 0.00 0.05 -0.06 -0.10 10 1 -0.04 -0.07 0.28 -0.08 0.05 0.00 0.05 0.06 -0.10 11 1 -0.01 0.02 -0.04 0.10 -0.28 -0.05 0.04 -0.05 0.02 12 1 -0.32 -0.01 -0.32 0.06 0.18 0.13 -0.35 0.03 -0.56 13 6 -0.07 0.05 -0.11 0.10 0.06 0.20 0.00 0.01 -0.05 14 6 0.00 -0.02 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 15 6 0.07 0.05 0.11 0.10 -0.06 0.20 0.00 -0.01 -0.05 16 1 -0.24 -0.05 -0.13 0.12 -0.20 0.10 -0.05 0.06 -0.03 17 1 0.00 -0.08 0.00 0.07 0.00 0.03 -0.04 0.00 0.02 18 1 0.00 -0.01 0.00 0.00 0.00 0.03 -0.08 0.00 0.02 19 1 0.24 -0.05 0.13 0.12 0.20 0.10 -0.05 -0.06 -0.03 20 8 -0.03 0.01 0.04 -0.03 0.09 -0.04 -0.01 -0.06 0.02 21 8 0.03 0.01 -0.04 -0.03 -0.09 -0.04 -0.01 0.06 0.02 22 1 -0.07 -0.04 0.06 -0.08 0.10 -0.22 0.05 -0.01 0.03 23 1 0.07 -0.04 -0.06 -0.08 -0.10 -0.22 0.05 0.01 0.03 13 14 15 A A A Frequencies -- 740.6643 765.4312 790.7676 Red. masses -- 5.1479 5.0579 3.9324 Frc consts -- 1.6639 1.7459 1.4488 IR Inten -- 2.6135 9.8958 0.0219 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.05 -0.10 -0.10 0.05 -0.02 0.01 -0.03 2 6 -0.02 -0.06 0.00 -0.08 0.10 0.02 0.08 0.19 -0.02 3 6 -0.02 -0.01 0.00 -0.05 -0.01 0.05 0.04 0.07 0.15 4 6 -0.02 0.01 0.00 0.05 -0.01 -0.05 0.04 -0.07 0.15 5 6 -0.02 0.06 0.00 0.08 0.10 -0.02 0.08 -0.19 -0.02 6 6 0.07 0.00 0.05 0.10 -0.10 -0.05 -0.02 -0.01 -0.03 7 1 -0.22 0.06 -0.34 -0.15 -0.04 0.06 0.17 -0.14 0.08 8 1 0.02 -0.06 0.04 0.22 0.09 0.05 0.23 0.19 -0.02 9 1 0.08 -0.07 -0.13 0.07 -0.05 -0.15 -0.04 0.12 0.27 10 1 0.08 0.07 -0.13 -0.07 -0.05 0.15 -0.04 -0.12 0.27 11 1 0.02 0.06 0.04 -0.22 0.09 -0.05 0.23 -0.19 -0.02 12 1 -0.22 -0.06 -0.34 0.15 -0.04 -0.06 0.17 0.14 0.08 13 6 -0.09 0.08 -0.01 -0.01 0.20 -0.15 -0.06 0.16 -0.17 14 6 0.20 0.00 0.01 0.00 -0.02 0.00 -0.01 0.00 0.01 15 6 -0.09 -0.08 -0.01 0.01 0.20 0.15 -0.06 -0.16 -0.17 16 1 -0.08 0.03 -0.03 -0.02 0.16 -0.19 -0.19 0.27 -0.12 17 1 0.01 0.00 -0.14 0.00 0.33 0.00 -0.04 0.00 -0.01 18 1 0.45 0.00 -0.13 0.00 -0.02 0.00 0.01 0.00 -0.01 19 1 -0.08 -0.03 -0.03 0.02 0.16 0.19 -0.19 -0.27 -0.12 20 8 -0.04 0.32 0.00 0.16 -0.15 -0.07 -0.03 0.01 0.04 21 8 -0.04 -0.32 0.00 -0.16 -0.15 0.07 -0.03 -0.01 0.04 22 1 0.09 -0.08 0.10 -0.09 -0.05 -0.30 -0.05 0.02 0.06 23 1 0.09 0.08 0.10 0.09 -0.05 0.30 -0.05 -0.02 0.06 16 17 18 A A A Frequencies -- 826.6040 842.8822 865.0328 Red. masses -- 1.5351 2.5860 2.2769 Frc consts -- 0.6180 1.0825 1.0038 IR Inten -- 8.5515 0.5289 4.9031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 -0.06 0.03 0.05 0.03 0.00 0.03 2 6 0.01 -0.06 0.02 0.02 -0.12 0.04 -0.05 0.04 -0.10 3 6 0.09 -0.05 -0.04 0.01 0.02 -0.18 0.04 0.13 0.09 4 6 0.09 0.05 -0.04 -0.01 0.02 0.18 0.04 -0.13 0.09 5 6 0.01 0.06 0.02 -0.02 -0.12 -0.04 -0.05 -0.04 -0.10 6 6 -0.05 0.01 0.05 0.06 0.03 -0.05 0.03 0.00 0.03 7 1 -0.09 -0.01 0.01 -0.15 0.21 0.13 -0.09 -0.02 -0.19 8 1 0.00 -0.06 0.07 0.07 -0.12 0.15 -0.22 0.04 -0.37 9 1 -0.21 0.29 0.24 -0.03 0.16 -0.21 -0.08 0.31 0.16 10 1 -0.21 -0.29 0.24 0.03 0.16 0.21 -0.08 -0.31 0.16 11 1 0.00 0.06 0.07 -0.07 -0.12 -0.15 -0.22 -0.04 -0.37 12 1 -0.09 0.01 0.01 0.15 0.21 -0.13 -0.09 0.02 -0.19 13 6 -0.03 0.00 -0.03 0.06 0.07 0.07 -0.02 -0.11 0.04 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.03 0.00 0.00 15 6 -0.03 0.00 -0.03 -0.06 0.07 -0.07 -0.02 0.11 0.04 16 1 0.01 0.08 0.00 0.21 0.22 0.11 -0.04 -0.26 -0.01 17 1 -0.01 0.00 -0.01 0.00 0.05 0.00 0.01 0.00 -0.02 18 1 0.04 0.00 -0.01 0.00 -0.03 0.00 0.06 0.00 -0.02 19 1 0.01 -0.08 0.00 -0.21 0.22 -0.11 -0.04 0.26 -0.01 20 8 0.00 0.01 0.00 0.04 -0.02 -0.03 0.02 0.01 -0.02 21 8 0.00 -0.01 0.00 -0.04 -0.02 0.03 0.02 -0.01 -0.02 22 1 -0.22 0.35 -0.32 0.02 0.15 0.33 -0.10 0.02 -0.02 23 1 -0.22 -0.35 -0.32 -0.02 0.15 -0.33 -0.10 -0.02 -0.02 19 20 21 A A A Frequencies -- 962.5769 963.6956 971.1397 Red. masses -- 1.3337 2.4934 1.9359 Frc consts -- 0.7281 1.3643 1.0757 IR Inten -- 0.5681 0.6804 0.1698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.09 0.13 0.05 -0.08 0.10 -0.02 -0.07 2 6 -0.01 0.01 -0.01 -0.13 0.11 0.07 -0.09 0.00 0.04 3 6 0.02 0.00 0.00 0.02 -0.07 -0.01 -0.09 0.01 -0.03 4 6 -0.02 0.00 0.00 0.02 0.07 -0.01 0.09 0.01 0.03 5 6 0.00 0.01 0.01 -0.13 -0.11 0.07 0.09 0.00 -0.04 6 6 0.07 0.00 0.09 0.13 -0.05 -0.08 -0.10 -0.02 0.07 7 1 0.36 -0.01 0.59 0.13 0.06 -0.11 0.26 -0.25 -0.12 8 1 -0.01 0.01 -0.03 -0.40 0.12 0.29 -0.29 0.01 0.14 9 1 -0.02 0.00 0.06 -0.08 0.08 0.04 0.05 0.05 -0.30 10 1 0.02 0.00 -0.06 -0.08 -0.08 0.04 -0.05 0.05 0.30 11 1 0.01 0.01 0.03 -0.40 -0.12 0.29 0.29 0.01 -0.14 12 1 -0.36 -0.01 -0.59 0.13 -0.06 -0.11 -0.26 -0.25 0.12 13 6 -0.02 0.00 0.02 -0.02 0.01 0.01 0.04 0.02 0.07 14 6 0.00 0.02 0.00 0.05 0.00 0.00 0.00 0.02 0.00 15 6 0.02 0.00 -0.02 -0.02 -0.01 0.01 -0.04 0.02 -0.07 16 1 -0.02 0.01 0.03 -0.02 -0.02 -0.01 0.12 0.15 0.12 17 1 0.00 0.07 0.00 0.05 0.00 0.00 0.00 0.09 0.00 18 1 0.00 0.01 0.00 0.04 0.00 0.00 0.00 -0.02 0.00 19 1 0.02 0.01 -0.03 -0.02 0.02 -0.01 -0.12 0.15 -0.12 20 8 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.02 21 8 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.02 22 1 0.02 -0.02 0.04 -0.05 0.34 0.09 -0.07 0.01 -0.23 23 1 -0.02 -0.02 -0.04 -0.05 -0.34 0.09 0.07 0.01 0.23 22 23 24 A A A Frequencies -- 999.2017 1014.7686 1020.4290 Red. masses -- 4.5562 4.4174 4.0373 Frc consts -- 2.6801 2.6801 2.4769 IR Inten -- 42.0587 24.5506 30.2877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.09 -0.01 0.01 -0.02 0.08 0.07 -0.06 2 6 -0.01 0.18 0.01 -0.03 0.01 0.03 0.04 -0.19 0.07 3 6 0.05 -0.05 -0.11 0.00 0.02 -0.01 0.02 0.07 0.07 4 6 -0.05 -0.05 0.11 0.00 -0.02 -0.01 -0.02 0.07 -0.07 5 6 0.01 0.18 -0.01 -0.03 -0.01 0.03 -0.04 -0.19 -0.07 6 6 0.02 -0.07 -0.09 -0.01 -0.01 -0.02 -0.08 0.07 0.06 7 1 -0.15 -0.09 -0.14 0.05 -0.04 0.02 0.07 0.06 -0.08 8 1 0.03 0.18 0.01 -0.35 0.02 -0.03 0.12 -0.19 0.27 9 1 -0.07 -0.03 0.08 0.00 0.06 -0.04 0.00 0.13 0.05 10 1 0.07 -0.03 -0.08 0.00 -0.06 -0.04 0.00 0.13 -0.05 11 1 -0.03 0.18 -0.01 -0.35 -0.02 -0.03 -0.12 -0.19 -0.27 12 1 0.15 -0.09 0.14 0.05 0.04 0.02 -0.07 0.06 0.08 13 6 -0.05 -0.07 0.14 0.23 -0.09 -0.15 -0.13 0.05 -0.10 14 6 0.00 0.29 0.00 -0.24 0.00 0.05 0.00 0.22 0.00 15 6 0.05 -0.07 -0.14 0.23 0.09 -0.15 0.13 0.05 0.10 16 1 -0.16 0.02 0.19 0.34 0.07 -0.08 -0.28 0.09 -0.06 17 1 0.00 0.52 0.00 -0.42 0.00 -0.08 0.00 0.42 0.00 18 1 0.00 0.06 0.00 -0.07 0.00 -0.05 0.00 0.04 0.00 19 1 0.16 0.02 -0.19 0.34 -0.07 -0.08 0.28 0.09 0.06 20 8 -0.08 -0.12 -0.04 -0.04 0.13 0.10 -0.07 -0.10 -0.01 21 8 0.08 -0.12 0.04 -0.04 -0.13 0.10 0.07 -0.10 0.01 22 1 0.03 -0.09 0.21 -0.01 0.04 0.00 0.02 0.15 0.05 23 1 -0.03 -0.09 -0.21 -0.01 -0.04 0.00 -0.02 0.15 -0.05 25 26 27 A A A Frequencies -- 1032.0081 1046.1370 1066.9060 Red. masses -- 2.6343 3.3195 2.3289 Frc consts -- 1.6530 2.1404 1.5619 IR Inten -- 3.8960 2.6200 7.6809 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 0.06 0.03 0.03 -0.01 0.04 0.01 2 6 -0.06 -0.05 0.09 -0.05 -0.07 -0.13 0.04 -0.04 -0.12 3 6 0.00 0.20 -0.07 0.07 -0.01 0.07 -0.08 -0.02 0.05 4 6 0.00 -0.20 -0.07 -0.07 -0.01 -0.07 0.08 -0.02 -0.05 5 6 -0.06 0.05 0.09 0.05 -0.07 0.13 -0.04 -0.04 0.12 6 6 0.04 0.00 -0.03 -0.06 0.03 -0.03 0.01 0.04 -0.01 7 1 -0.06 0.21 0.08 -0.02 0.04 -0.08 -0.10 0.22 0.09 8 1 -0.01 -0.05 -0.01 -0.19 -0.07 -0.35 0.15 -0.05 -0.43 9 1 -0.02 0.36 -0.15 -0.03 -0.04 0.28 0.06 -0.12 -0.13 10 1 -0.02 -0.36 -0.15 0.03 -0.04 -0.28 -0.06 -0.12 0.13 11 1 -0.01 0.05 -0.01 0.19 -0.07 0.35 -0.15 -0.05 0.43 12 1 -0.06 -0.21 0.08 0.02 0.04 0.08 0.10 0.22 -0.09 13 6 0.02 0.10 0.02 -0.13 0.07 0.14 0.12 0.02 0.03 14 6 0.03 0.00 -0.01 0.00 -0.08 0.00 0.00 0.10 0.00 15 6 0.02 -0.10 0.02 0.13 0.07 -0.14 -0.12 0.02 -0.03 16 1 0.15 0.36 0.11 -0.09 0.22 0.19 0.11 0.16 0.09 17 1 0.09 0.00 0.03 0.00 0.26 0.00 0.00 0.11 0.00 18 1 -0.05 0.00 0.03 0.00 0.02 0.00 0.00 -0.11 0.00 19 1 0.15 -0.36 0.11 0.09 0.22 -0.19 -0.11 0.16 -0.09 20 8 -0.01 -0.02 0.00 0.10 0.01 -0.07 -0.07 -0.05 0.01 21 8 -0.01 0.02 0.00 -0.10 0.01 0.07 0.07 -0.05 -0.01 22 1 -0.04 -0.18 -0.10 0.06 -0.11 0.06 -0.05 -0.02 -0.27 23 1 -0.04 0.18 -0.10 -0.06 -0.11 -0.06 0.05 -0.02 0.27 28 29 30 A A A Frequencies -- 1100.6569 1109.0404 1118.8857 Red. masses -- 2.6157 2.2035 4.8050 Frc consts -- 1.8670 1.5969 3.5442 IR Inten -- 9.1427 6.7448 215.1967 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.01 -0.02 0.01 -0.01 0.00 0.02 2 6 -0.08 -0.02 -0.12 -0.10 -0.01 -0.02 -0.03 -0.01 -0.08 3 6 -0.01 -0.08 0.05 0.12 0.00 0.01 0.00 -0.07 0.03 4 6 -0.01 0.08 0.05 -0.12 0.00 -0.01 0.00 0.07 0.03 5 6 -0.08 0.02 -0.12 0.10 -0.01 0.02 -0.03 0.01 -0.08 6 6 0.02 0.00 0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.02 7 1 -0.18 0.22 -0.02 0.04 -0.08 -0.02 -0.08 0.06 -0.01 8 1 0.20 -0.03 -0.20 -0.41 0.00 -0.09 -0.06 -0.02 -0.29 9 1 -0.03 0.12 -0.07 -0.07 0.09 0.27 0.01 -0.07 0.02 10 1 -0.03 -0.12 -0.07 0.07 0.09 -0.27 0.01 0.07 0.02 11 1 0.20 0.03 -0.20 0.41 0.00 0.09 -0.06 0.02 -0.29 12 1 -0.18 -0.22 -0.02 -0.04 -0.08 0.02 -0.08 -0.06 -0.01 13 6 0.07 0.14 0.07 0.11 0.05 -0.09 0.16 0.01 -0.02 14 6 -0.11 0.00 -0.09 0.00 0.05 0.00 0.31 0.00 0.09 15 6 0.07 -0.14 0.07 -0.11 0.05 0.09 0.16 -0.01 -0.02 16 1 0.06 0.10 0.05 0.23 0.20 -0.04 0.09 0.29 0.11 17 1 0.20 0.00 0.14 0.00 -0.04 0.00 0.01 0.00 -0.12 18 1 -0.41 0.00 0.11 0.00 -0.06 0.00 0.45 0.00 -0.04 19 1 0.06 -0.10 0.05 -0.23 0.20 0.04 0.09 -0.29 0.11 20 8 0.04 0.02 0.02 -0.05 -0.03 0.04 -0.22 -0.10 0.01 21 8 0.04 -0.02 0.02 0.05 -0.03 -0.04 -0.22 0.10 0.01 22 1 -0.02 0.29 0.18 0.09 -0.11 0.24 0.00 0.15 0.08 23 1 -0.02 -0.29 0.18 -0.09 -0.11 -0.24 0.00 -0.15 0.08 31 32 33 A A A Frequencies -- 1156.1476 1173.1385 1199.7802 Red. masses -- 1.1217 1.0978 1.6397 Frc consts -- 0.8834 0.8902 1.3907 IR Inten -- 2.6015 17.9950 38.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 0.02 0.00 0.01 -0.02 0.00 2 6 0.00 0.03 0.03 0.01 0.02 0.02 -0.02 -0.01 0.00 3 6 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 4 6 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 5 6 0.00 -0.03 0.03 0.01 -0.02 0.02 -0.02 0.01 0.00 6 6 0.01 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.02 0.00 7 1 -0.23 0.47 0.18 -0.11 0.22 0.07 0.09 -0.18 -0.07 8 1 0.26 0.02 -0.01 -0.21 0.02 -0.31 0.09 -0.02 -0.16 9 1 -0.01 0.03 -0.01 0.01 -0.36 0.27 -0.01 0.02 -0.03 10 1 -0.01 -0.03 -0.01 0.01 0.36 0.27 -0.01 -0.02 -0.03 11 1 0.26 -0.02 -0.01 -0.21 -0.02 -0.31 0.09 0.02 -0.16 12 1 -0.23 -0.47 0.18 -0.11 -0.22 0.07 0.09 0.18 -0.07 13 6 0.00 -0.03 -0.03 -0.04 -0.01 0.00 -0.02 0.04 0.03 14 6 0.00 0.00 0.05 -0.02 0.00 -0.01 -0.08 0.00 0.16 15 6 0.00 0.03 -0.03 -0.04 0.01 0.00 -0.02 -0.04 0.03 16 1 -0.05 -0.24 -0.10 0.09 0.27 0.10 0.12 0.16 0.07 17 1 -0.17 0.00 -0.07 0.03 0.00 0.02 -0.59 0.00 -0.21 18 1 0.16 0.00 -0.05 -0.04 0.00 0.00 0.44 0.00 -0.17 19 1 -0.05 0.24 -0.10 0.09 -0.27 0.10 0.12 -0.16 0.07 20 8 0.00 0.00 -0.01 0.02 0.01 0.00 0.05 -0.02 -0.06 21 8 0.00 0.00 -0.01 0.02 -0.01 0.00 0.05 0.02 -0.06 22 1 0.00 0.10 0.07 0.01 -0.01 -0.03 0.00 0.15 0.13 23 1 0.00 -0.10 0.07 0.01 0.01 -0.03 0.00 -0.15 0.13 34 35 36 A A A Frequencies -- 1216.5675 1246.0747 1274.3636 Red. masses -- 1.3723 1.1225 1.1640 Frc consts -- 1.1966 1.0269 1.1138 IR Inten -- 12.7438 0.5154 0.7527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.01 0.00 0.00 0.02 0.02 -0.01 2 6 0.02 -0.01 0.08 0.00 0.00 0.00 -0.04 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.06 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 -0.06 0.00 0.00 5 6 0.02 0.01 0.08 0.00 0.00 0.00 0.04 0.00 0.00 6 6 0.00 0.03 -0.02 -0.01 0.00 0.00 -0.02 0.02 0.01 7 1 0.12 -0.18 -0.02 0.01 0.00 0.00 0.03 0.01 -0.02 8 1 0.20 -0.03 -0.32 0.04 0.00 -0.05 0.35 -0.02 -0.02 9 1 -0.02 0.01 -0.04 0.00 -0.01 0.00 -0.05 0.39 -0.11 10 1 -0.02 -0.01 -0.04 0.00 -0.01 0.00 0.05 0.39 0.11 11 1 0.20 0.03 -0.32 -0.04 0.00 0.05 -0.35 -0.02 0.02 12 1 0.12 0.18 -0.02 -0.01 0.00 0.00 -0.03 0.01 0.02 13 6 -0.02 -0.04 -0.02 -0.01 0.01 0.00 0.01 0.00 0.02 14 6 0.03 0.00 -0.05 0.00 0.05 0.00 0.00 0.00 0.00 15 6 -0.02 0.04 -0.02 0.01 0.01 0.00 -0.01 0.00 -0.02 16 1 0.02 -0.02 -0.01 0.06 0.07 0.02 0.06 -0.12 -0.03 17 1 0.20 0.00 0.07 0.00 -0.70 0.00 0.00 0.01 0.00 18 1 -0.13 0.00 0.05 0.00 0.69 0.00 0.00 -0.02 0.00 19 1 0.02 0.02 -0.01 -0.06 0.07 -0.02 -0.06 -0.12 0.03 20 8 -0.01 0.01 0.02 0.00 -0.03 -0.04 0.00 0.00 0.00 21 8 -0.01 -0.01 0.02 0.00 -0.03 0.04 0.00 0.00 0.00 22 1 0.01 0.39 0.32 0.00 -0.01 -0.01 0.02 -0.40 -0.15 23 1 0.01 -0.39 0.32 0.00 -0.01 0.01 -0.02 -0.40 0.15 37 38 39 A A A Frequencies -- 1291.4055 1306.4695 1324.2993 Red. masses -- 1.4261 1.6487 1.2275 Frc consts -- 1.4013 1.6581 1.2684 IR Inten -- 0.8518 0.4723 0.0366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 -0.02 0.02 0.01 0.02 0.00 2 6 0.10 0.02 -0.02 -0.01 0.01 -0.11 -0.07 -0.01 -0.03 3 6 -0.04 -0.02 0.01 0.01 -0.02 0.09 -0.01 -0.01 0.02 4 6 -0.04 0.02 0.01 -0.01 -0.02 -0.09 0.01 -0.01 -0.02 5 6 0.10 -0.02 -0.02 0.01 0.01 0.11 0.07 -0.01 0.03 6 6 -0.02 -0.03 0.00 0.01 -0.02 -0.02 -0.01 0.02 0.00 7 1 -0.07 0.13 0.07 -0.06 0.06 0.04 0.07 -0.08 -0.04 8 1 -0.22 0.03 0.08 -0.04 0.02 0.57 0.25 -0.01 0.06 9 1 0.00 0.28 -0.29 0.02 0.21 -0.10 0.01 -0.17 0.09 10 1 0.00 -0.28 -0.29 -0.02 0.21 0.10 -0.01 -0.17 -0.09 11 1 -0.22 -0.03 0.08 0.04 0.02 -0.57 -0.25 -0.01 -0.06 12 1 -0.07 -0.13 0.07 0.06 0.06 -0.04 -0.07 -0.08 0.04 13 6 -0.01 -0.06 0.02 0.06 0.00 0.04 -0.01 0.03 0.04 14 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 6 -0.01 0.06 0.02 -0.06 0.00 -0.04 0.01 0.03 -0.04 16 1 -0.21 0.34 0.20 -0.20 -0.05 0.04 0.38 -0.33 -0.14 17 1 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.17 0.00 18 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 19 1 -0.21 -0.34 0.20 0.20 -0.05 -0.04 -0.38 -0.33 0.14 20 8 0.01 0.01 -0.02 0.00 0.00 -0.02 -0.02 -0.01 0.02 21 8 0.01 -0.01 -0.02 0.00 0.00 0.02 0.02 -0.01 -0.02 22 1 0.01 0.12 0.16 0.04 0.14 0.09 0.01 0.23 0.14 23 1 0.01 -0.12 0.16 -0.04 0.14 -0.09 -0.01 0.23 -0.14 40 41 42 A A A Frequencies -- 1341.4307 1350.7678 1371.8055 Red. masses -- 1.2775 1.3181 1.3724 Frc consts -- 1.3544 1.4169 1.5217 IR Inten -- 0.2035 0.0081 10.3235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.02 0.03 -0.01 -0.01 -0.01 0.02 0.01 2 6 -0.06 0.01 0.01 -0.04 -0.01 -0.04 0.08 -0.01 -0.02 3 6 0.00 -0.03 0.03 0.00 0.07 -0.05 -0.02 -0.01 0.00 4 6 0.00 -0.03 -0.03 0.00 0.07 0.05 -0.02 0.01 0.00 5 6 0.06 0.01 -0.01 0.04 -0.01 0.04 0.08 0.01 -0.02 6 6 0.02 0.04 -0.02 -0.03 -0.01 0.01 -0.01 -0.02 0.01 7 1 0.15 -0.26 -0.10 -0.05 0.12 0.04 -0.03 0.05 0.02 8 1 0.35 -0.01 -0.09 0.21 -0.01 0.31 -0.31 0.01 -0.03 9 1 0.01 0.03 -0.04 -0.01 -0.35 0.28 0.00 0.10 -0.10 10 1 -0.01 0.03 0.04 0.01 -0.35 -0.28 0.00 -0.10 -0.10 11 1 -0.35 -0.01 0.09 -0.21 -0.01 -0.31 -0.31 -0.01 -0.03 12 1 -0.15 -0.26 0.10 0.05 0.12 -0.04 -0.03 -0.05 0.02 13 6 0.01 -0.05 -0.03 0.00 -0.04 -0.01 -0.06 0.07 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 6 -0.01 -0.05 0.03 0.00 -0.04 0.01 -0.06 -0.07 0.00 16 1 -0.11 0.34 0.14 0.04 0.21 0.08 0.51 -0.24 -0.18 17 1 0.00 -0.11 0.00 0.00 -0.07 0.00 0.03 0.00 0.02 18 1 0.00 -0.20 0.00 0.00 -0.12 0.00 0.05 0.00 -0.01 19 1 0.11 0.34 -0.14 -0.04 0.21 -0.08 0.51 0.24 -0.18 20 8 0.02 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.02 21 8 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.02 22 1 0.02 0.21 0.17 -0.02 -0.19 -0.17 0.02 0.06 0.10 23 1 -0.02 0.21 -0.17 0.02 -0.19 0.17 0.02 -0.06 0.10 43 44 45 A A A Frequencies -- 1375.6283 1392.1442 1394.9848 Red. masses -- 1.4645 1.5979 1.3645 Frc consts -- 1.6328 1.8246 1.5645 IR Inten -- 8.5673 1.1009 0.6262 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.08 0.03 0.05 -0.01 0.00 0.01 2 6 -0.04 0.06 0.00 0.08 -0.01 -0.06 -0.01 -0.01 -0.09 3 6 0.00 -0.07 0.02 0.00 0.01 0.01 0.00 0.08 -0.02 4 6 0.00 0.07 0.02 0.00 0.01 -0.01 0.00 -0.08 -0.02 5 6 -0.04 -0.06 0.00 -0.08 -0.01 0.06 -0.01 0.01 -0.09 6 6 0.02 0.00 -0.01 0.08 0.03 -0.05 -0.01 0.00 0.01 7 1 0.01 0.01 -0.02 0.11 -0.30 -0.07 -0.02 0.01 0.00 8 1 0.32 0.05 -0.08 -0.11 0.00 0.19 0.14 0.00 0.47 9 1 -0.01 0.17 -0.15 0.01 0.09 -0.08 -0.02 -0.17 0.22 10 1 -0.01 -0.17 -0.15 -0.01 0.09 0.08 -0.02 0.17 0.22 11 1 0.32 -0.05 -0.08 0.11 0.00 -0.19 0.14 0.00 0.47 12 1 0.01 -0.01 -0.02 -0.11 -0.30 0.07 -0.02 -0.01 0.00 13 6 -0.06 -0.08 0.00 -0.07 -0.04 -0.03 -0.02 -0.05 0.01 14 6 0.01 0.00 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 15 6 -0.06 0.08 0.00 0.07 -0.04 0.03 -0.02 0.05 0.01 16 1 0.44 0.21 0.07 0.41 0.22 0.03 0.24 0.15 0.06 17 1 0.09 0.00 0.03 0.00 0.23 0.00 0.03 0.00 0.01 18 1 0.02 0.00 -0.01 0.00 0.21 0.00 0.02 0.00 -0.01 19 1 0.44 -0.21 0.07 -0.41 0.22 -0.03 0.24 -0.15 0.06 20 8 0.00 0.01 0.01 -0.02 0.00 0.02 0.00 0.00 0.01 21 8 0.00 -0.01 0.01 0.02 0.00 -0.02 0.00 0.00 0.01 22 1 0.00 -0.20 -0.17 0.00 -0.15 -0.13 0.03 0.19 0.23 23 1 0.00 0.20 -0.17 0.00 -0.15 0.13 0.03 -0.19 0.23 46 47 48 A A A Frequencies -- 1413.2975 1443.5995 1513.0170 Red. masses -- 1.5317 1.2963 1.0776 Frc consts -- 1.8026 1.5917 1.4534 IR Inten -- 0.3006 8.6767 0.5272 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 0.05 0.01 -0.02 0.00 0.01 0.00 0.00 0.01 3 6 0.00 -0.04 0.03 0.00 0.01 0.00 0.00 0.04 0.04 4 6 0.00 -0.04 -0.03 0.00 0.01 0.00 0.00 0.04 -0.04 5 6 0.01 0.05 -0.01 0.02 0.00 -0.01 0.00 0.00 -0.01 6 6 -0.07 -0.05 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.18 0.40 0.12 -0.01 0.04 0.01 -0.01 0.02 0.00 8 1 0.05 0.05 -0.01 0.07 0.00 -0.01 0.00 0.01 -0.01 9 1 -0.01 0.17 -0.12 0.03 -0.04 -0.01 0.30 -0.24 -0.31 10 1 0.01 0.17 0.12 -0.03 -0.04 0.01 -0.30 -0.24 0.31 11 1 -0.05 0.05 0.01 -0.07 0.00 0.01 0.00 0.01 0.01 12 1 0.18 0.40 -0.12 0.01 0.04 -0.01 0.01 0.02 0.00 13 6 -0.07 -0.05 -0.03 0.05 -0.02 -0.02 -0.01 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 15 6 0.07 -0.05 0.03 -0.05 -0.02 0.02 0.01 0.00 0.00 16 1 0.34 0.26 0.05 -0.22 0.09 0.05 0.02 -0.01 0.00 17 1 0.00 0.09 0.00 0.00 0.57 0.00 0.00 -0.03 0.00 18 1 0.00 0.02 0.00 0.00 0.71 0.00 0.00 -0.05 0.00 19 1 -0.34 0.26 -0.05 0.22 0.09 -0.05 -0.02 -0.01 0.00 20 8 0.00 0.01 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.01 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.16 0.10 0.03 -0.02 0.03 0.31 -0.26 0.29 23 1 0.00 0.16 -0.10 -0.03 -0.02 -0.03 -0.31 -0.26 -0.29 49 50 51 A A A Frequencies -- 1534.1873 1567.7480 1689.8225 Red. masses -- 1.0985 1.1051 5.7484 Frc consts -- 1.5234 1.6003 9.6712 IR Inten -- 7.0478 5.8536 1.1265 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 -0.05 0.46 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.04 0.05 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 0.00 -0.04 0.05 0.00 0.00 0.00 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.46 0.03 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.35 -0.12 -0.22 8 1 0.01 0.00 0.03 -0.01 0.00 0.00 0.24 -0.07 -0.15 9 1 0.30 -0.25 -0.31 -0.01 0.01 0.01 -0.04 0.00 0.05 10 1 0.30 0.25 -0.31 -0.01 -0.01 0.01 -0.04 0.00 0.05 11 1 0.01 0.00 0.03 -0.01 0.00 0.00 0.24 0.07 -0.15 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.35 0.12 -0.22 13 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 14 6 0.00 0.00 0.00 -0.09 0.00 0.01 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 16 1 0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.03 0.00 17 1 0.03 0.00 0.02 0.53 0.00 0.44 0.01 0.00 0.01 18 1 0.03 0.00 -0.02 0.59 0.00 -0.40 0.01 0.00 -0.01 19 1 0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.03 0.00 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.32 0.27 -0.27 0.01 -0.01 0.01 0.04 0.00 0.06 23 1 -0.32 -0.27 -0.27 0.01 0.01 0.01 0.04 0.00 0.06 52 53 54 A A A Frequencies -- 2956.3453 3030.8404 3048.4743 Red. masses -- 1.0717 1.0861 1.0867 Frc consts -- 5.5187 5.8782 5.9500 IR Inten -- 141.2299 13.0492 92.4198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.08 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.02 -0.05 -0.01 0.02 -0.05 14 6 -0.05 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.02 0.05 -0.01 -0.02 -0.05 16 1 -0.01 0.01 -0.03 0.06 -0.26 0.65 0.06 -0.26 0.65 17 1 0.07 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 0.52 0.00 0.84 0.00 0.01 0.00 0.03 0.00 0.04 19 1 -0.01 -0.01 -0.03 -0.06 -0.26 -0.65 0.06 0.26 0.65 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3069.9383 3079.9169 3093.4692 Red. masses -- 1.0640 1.0649 1.0857 Frc consts -- 5.9079 5.9517 6.1217 IR Inten -- 10.9750 46.5346 80.1293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 3 6 -0.02 -0.03 -0.04 -0.01 -0.03 -0.03 -0.01 0.00 -0.01 4 6 0.02 -0.03 0.04 -0.01 0.03 -0.03 0.01 0.00 0.01 5 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.03 0.02 8 1 0.00 -0.13 0.00 -0.01 -0.25 0.00 0.02 0.69 -0.01 9 1 0.51 0.21 0.26 0.46 0.19 0.24 0.11 0.04 0.06 10 1 -0.51 0.21 -0.26 0.46 -0.19 0.24 -0.11 0.04 -0.06 11 1 0.00 -0.13 0.00 -0.01 0.25 0.00 -0.02 0.69 0.01 12 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 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 1 0.00 -0.01 0.01 0.00 -0.01 0.03 -0.01 0.02 -0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.01 0.03 0.01 0.02 0.05 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.27 0.11 -0.16 -0.29 -0.12 0.17 0.03 0.01 -0.02 23 1 -0.27 0.11 0.16 -0.29 0.12 0.17 -0.03 0.01 0.02 58 59 60 A A A Frequencies -- 3096.8676 3113.2341 3122.0105 Red. masses -- 1.0854 1.1027 1.0946 Frc consts -- 6.1329 6.2970 6.2862 IR Inten -- 2.1582 1.2737 45.7581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 0.06 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 -0.06 -0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.65 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 9 1 0.19 0.08 0.10 -0.26 -0.12 -0.15 0.00 0.00 0.00 10 1 0.19 -0.08 0.10 0.26 -0.12 0.15 0.00 0.00 0.00 11 1 0.02 -0.65 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 12 1 -0.03 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.08 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.03 -0.07 0.00 0.00 0.00 0.00 0.01 -0.01 17 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.58 0.00 0.80 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.07 0.00 0.09 19 1 -0.01 -0.03 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.10 -0.04 0.06 0.50 0.22 -0.31 0.00 0.00 0.00 23 1 -0.10 0.04 0.06 -0.50 0.22 0.31 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3131.5386 3184.2381 3206.5784 Red. masses -- 1.1036 1.0856 1.1017 Frc consts -- 6.3763 6.4856 6.6740 IR Inten -- 31.8124 8.2463 31.6247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.03 -0.04 -0.04 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 -0.01 0.01 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 6 0.00 0.00 0.00 0.04 -0.03 -0.03 -0.04 0.04 0.03 7 1 0.00 0.00 0.00 0.50 0.39 -0.31 0.49 0.39 -0.31 8 1 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 0.00 9 1 0.30 0.13 0.17 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.30 -0.13 0.17 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.00 0.00 -0.50 0.39 0.31 0.49 -0.39 -0.31 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.48 0.21 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.48 -0.21 -0.30 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 881.025061560.851681712.37183 X 0.99998 0.00000 0.00707 Y 0.00000 1.00000 0.00000 Z -0.00707 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09831 0.05549 0.05058 Rotational constants (GHZ): 2.04846 1.15625 1.05394 Zero-point vibrational energy 525961.2 (Joules/Mol) 125.70775 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.91 261.89 365.08 428.62 502.26 (Kelvin) 511.25 577.89 705.25 847.84 902.02 922.20 1027.80 1065.65 1101.28 1137.74 1189.30 1212.72 1244.59 1384.93 1386.54 1397.25 1437.63 1460.02 1468.17 1484.83 1505.16 1535.04 1583.60 1595.66 1609.82 1663.44 1687.88 1726.21 1750.37 1792.82 1833.52 1858.04 1879.72 1905.37 1930.02 1943.45 1973.72 1979.22 2002.98 2007.07 2033.42 2077.02 2176.89 2207.35 2255.64 2431.27 4253.52 4360.70 4386.07 4416.95 4431.31 4450.81 4455.70 4479.24 4491.87 4505.58 4581.40 4613.55 Zero-point correction= 0.200328 (Hartree/Particle) Thermal correction to Energy= 0.208303 Thermal correction to Enthalpy= 0.209247 Thermal correction to Gibbs Free Energy= 0.167596 Sum of electronic and zero-point Energies= -500.387746 Sum of electronic and thermal Energies= -500.379772 Sum of electronic and thermal Enthalpies= -500.378828 Sum of electronic and thermal Free Energies= -500.420479 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.712 33.648 87.662 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.245 Vibrational 128.934 27.686 17.450 Vibration 1 0.601 1.959 3.762 Vibration 2 0.630 1.864 2.308 Vibration 3 0.665 1.756 1.704 Vibration 4 0.691 1.678 1.429 Vibration 5 0.726 1.577 1.170 Vibration 6 0.731 1.564 1.142 Vibration 7 0.767 1.467 0.957 Vibration 8 0.846 1.272 0.683 Vibration 9 0.947 1.055 0.468 Q Log10(Q) Ln(Q) Total Bot 0.815602D-77 -77.088522 -177.502881 Total V=0 0.113708D+16 15.055790 34.667239 Vib (Bot) 0.201409D-90 -90.695921 -208.835076 Vib (Bot) 1 0.240857D+01 0.381759 0.879033 Vib (Bot) 2 0.110268D+01 0.042449 0.097742 Vib (Bot) 3 0.767806D+00 -0.114749 -0.264218 Vib (Bot) 4 0.639133D+00 -0.194408 -0.447642 Vib (Bot) 5 0.528825D+00 -0.276688 -0.637097 Vib (Bot) 6 0.517414D+00 -0.286162 -0.658911 Vib (Bot) 7 0.443218D+00 -0.353383 -0.813693 Vib (Bot) 8 0.338208D+00 -0.470816 -1.084094 Vib (Bot) 9 0.256185D+00 -0.591446 -1.361855 Vib (V=0) 0.280796D+02 1.448391 3.335043 Vib (V=0) 1 0.295992D+01 0.471280 1.085162 Vib (V=0) 2 0.171074D+01 0.233185 0.536928 Vib (V=0) 3 0.141626D+01 0.151142 0.348017 Vib (V=0) 4 0.131147D+01 0.117760 0.271152 Vib (V=0) 5 0.122777D+01 0.089119 0.205203 Vib (V=0) 6 0.121953D+01 0.086191 0.198462 Vib (V=0) 7 0.116816D+01 0.067504 0.155433 Vib (V=0) 8 0.110364D+01 0.042829 0.098616 Vib (V=0) 9 0.106181D+01 0.026047 0.059975 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.549314D+06 5.739820 13.216425 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001441 0.000002419 0.000000956 2 6 -0.000001471 0.000000419 0.000001528 3 6 -0.000000468 -0.000005185 0.000000614 4 6 -0.000000849 0.000005086 0.000000318 5 6 -0.000002691 -0.000000600 0.000002156 6 6 0.000001926 -0.000002221 0.000000716 7 1 -0.000000230 0.000000346 -0.000000818 8 1 -0.000000087 0.000001439 0.000000231 9 1 -0.000000805 0.000000433 0.000000009 10 1 -0.000000549 -0.000000449 0.000000387 11 1 0.000000057 -0.000001457 0.000000223 12 1 -0.000000269 -0.000000401 -0.000000882 13 6 -0.000004517 0.000001587 -0.000005457 14 6 0.000009831 -0.000000306 -0.000003822 15 6 -0.000001810 -0.000001812 -0.000004687 16 1 0.000000646 0.000000540 -0.000000706 17 1 -0.000004002 0.000000215 0.000000212 18 1 -0.000005785 0.000000412 0.000005991 19 1 0.000000216 -0.000000431 -0.000000571 20 8 0.000005642 -0.000002212 0.000003377 21 8 0.000005602 0.000002015 0.000002120 22 1 -0.000000821 -0.000000944 -0.000001107 23 1 -0.000001007 0.000001109 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009831 RMS 0.000002611 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007616 RMS 0.000001231 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 --- 0.00139 0.00511 0.00821 0.01034 0.01353 Eigenvalues --- 0.01935 0.02282 0.02569 0.02763 0.03523 Eigenvalues --- 0.03993 0.04004 0.04130 0.04312 0.04521 Eigenvalues --- 0.04579 0.04868 0.05632 0.06335 0.06600 Eigenvalues --- 0.06849 0.06902 0.08013 0.08075 0.08463 Eigenvalues --- 0.08723 0.08749 0.09737 0.10030 0.10556 Eigenvalues --- 0.10880 0.10962 0.11089 0.11780 0.12842 Eigenvalues --- 0.16900 0.17676 0.19812 0.20384 0.22615 Eigenvalues --- 0.23595 0.23629 0.24651 0.25294 0.25704 Eigenvalues --- 0.26434 0.29582 0.30104 0.30870 0.32595 Eigenvalues --- 0.33059 0.33292 0.33498 0.33778 0.33894 Eigenvalues --- 0.33973 0.34423 0.34674 0.35196 0.35971 Eigenvalues --- 0.36064 0.38541 0.53445 Angle between quadratic step and forces= 73.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86543 0.00000 0.00000 0.00000 0.00000 2.86543 R2 2.53056 0.00000 0.00000 -0.00001 -0.00001 2.53056 R3 2.05377 0.00000 0.00000 0.00000 0.00000 2.05378 R4 2.93882 0.00000 0.00000 0.00000 0.00000 2.93881 R5 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 R6 2.91727 0.00000 0.00000 0.00001 0.00001 2.91728 R7 2.93548 0.00000 0.00000 0.00001 0.00001 2.93549 R8 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R9 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R10 2.93882 0.00000 0.00000 -0.00001 -0.00001 2.93881 R11 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R12 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R13 2.86543 0.00000 0.00000 -0.00001 -0.00001 2.86543 R14 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 R15 2.91727 0.00000 0.00000 0.00002 0.00002 2.91728 R16 2.05377 0.00000 0.00000 0.00000 0.00000 2.05378 R17 2.95313 0.00000 0.00000 -0.00001 -0.00001 2.95312 R18 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 R19 2.70328 0.00001 0.00000 0.00002 0.00002 2.70330 R20 2.06600 0.00000 0.00000 -0.00001 -0.00001 2.06599 R21 2.08953 -0.00001 0.00000 -0.00003 -0.00003 2.08950 R22 2.66479 0.00000 0.00000 0.00000 0.00000 2.66480 R23 2.66479 0.00000 0.00000 0.00001 0.00001 2.66480 R24 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 R25 2.70328 0.00001 0.00000 0.00002 0.00002 2.70330 A1 1.99892 0.00000 0.00000 0.00000 0.00000 1.99892 A2 2.12224 0.00000 0.00000 0.00000 0.00000 2.12224 A3 2.16169 0.00000 0.00000 -0.00001 -0.00001 2.16169 A4 1.88584 0.00000 0.00000 0.00000 0.00000 1.88584 A5 1.96564 0.00000 0.00000 0.00000 0.00000 1.96564 A6 1.85532 0.00000 0.00000 0.00000 0.00000 1.85532 A7 1.93432 0.00000 0.00000 0.00000 0.00000 1.93432 A8 1.89447 0.00000 0.00000 0.00001 0.00001 1.89448 A9 1.92519 0.00000 0.00000 0.00000 0.00000 1.92519 A10 1.91336 0.00000 0.00000 -0.00001 -0.00001 1.91336 A11 1.89923 0.00000 0.00000 0.00000 0.00000 1.89923 A12 1.89876 0.00000 0.00000 0.00001 0.00001 1.89876 A13 1.93839 0.00000 0.00000 0.00000 0.00000 1.93838 A14 1.93562 0.00000 0.00000 -0.00001 -0.00001 1.93561 A15 1.87750 0.00000 0.00000 0.00001 0.00001 1.87751 A16 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A17 1.93838 0.00000 0.00000 0.00000 0.00000 1.93838 A18 1.93562 0.00000 0.00000 -0.00001 -0.00001 1.93561 A19 1.89922 0.00000 0.00000 0.00001 0.00001 1.89923 A20 1.89877 0.00000 0.00000 -0.00001 -0.00001 1.89876 A21 1.87750 0.00000 0.00000 0.00001 0.00001 1.87751 A22 1.88583 0.00000 0.00000 0.00001 0.00001 1.88584 A23 1.93432 0.00000 0.00000 0.00000 0.00000 1.93432 A24 1.89447 0.00000 0.00000 0.00001 0.00001 1.89448 A25 1.96563 0.00000 0.00000 0.00000 0.00000 1.96564 A26 1.85532 0.00000 0.00000 -0.00001 -0.00001 1.85532 A27 1.92519 0.00000 0.00000 0.00000 0.00000 1.92519 A28 1.99892 0.00000 0.00000 0.00000 0.00000 1.99892 A29 2.16169 0.00000 0.00000 -0.00001 -0.00001 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Job cpu time: 0 days 0 hours 10 minutes 3.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 18:08:48 2017.