Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/18699/Gau-4543.inp -scrdir=/home/scan-user-1/run/18699/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 4544. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 29-Oct-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3075385.cx1/rwf ----------------------------------------------- # opt freq b3lyp/6-311+g(d,p) geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- As Jasper --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.86763 -1.02915 0. C 2.54684 -1.45588 0. C 1.47689 -0.54142 0. C 1.79006 0.83617 0. C 3.10476 1.26848 0. C 4.15024 0.33881 0. O 5.42419 0.82765 0. C 0.12473 -1.06085 0. C -1.06173 -0.40621 0. N -1.29896 0.97588 0. C -2.58907 1.12428 0. N -3.29644 -0.07451 0. C -2.36554 -1.12518 0. C -3.28837 2.43959 0. O -2.63641 -2.3114 0. C -4.73374 -0.27259 0. H 4.67646 -1.75387 0. H 2.33485 -2.51974 0. H 0.98128 1.55427 0. H 3.34592 2.32471 0. H 6.05556 0.1002 0. H 0.03205 -2.14423 0. H -3.92724 2.54798 0.88227 H -3.92724 2.54798 -0.88227 H -2.54487 3.23475 0. H -5.19549 0.16058 0.89096 H -4.90636 -1.34905 0. H -5.19549 0.16058 -0.89095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 estimate D2E/DX2 ! ! R2 R(1,6) 1.3968 estimate D2E/DX2 ! ! R3 R(1,17) 1.086 estimate D2E/DX2 ! ! R4 R(2,3) 1.4075 estimate D2E/DX2 ! ! R5 R(2,18) 1.0848 estimate D2E/DX2 ! ! R6 R(3,4) 1.4127 estimate D2E/DX2 ! ! R7 R(3,8) 1.4485 estimate D2E/DX2 ! ! R8 R(4,5) 1.384 estimate D2E/DX2 ! ! R9 R(4,19) 1.0816 estimate D2E/DX2 ! ! R10 R(5,6) 1.399 estimate D2E/DX2 ! ! R11 R(5,20) 1.0834 estimate D2E/DX2 ! ! R12 R(6,7) 1.3645 estimate D2E/DX2 ! ! R13 R(7,21) 0.9632 estimate D2E/DX2 ! ! R14 R(8,9) 1.3551 estimate D2E/DX2 ! ! R15 R(8,22) 1.0873 estimate D2E/DX2 ! ! R16 R(9,10) 1.4023 estimate D2E/DX2 ! ! R17 R(9,13) 1.4889 estimate D2E/DX2 ! ! R18 R(10,11) 1.2986 estimate D2E/DX2 ! ! R19 R(11,12) 1.3919 estimate D2E/DX2 ! ! R20 R(11,14) 1.4896 estimate D2E/DX2 ! ! R21 R(12,13) 1.4037 estimate D2E/DX2 ! ! R22 R(12,16) 1.4509 estimate D2E/DX2 ! ! R23 R(13,15) 1.2168 estimate D2E/DX2 ! ! R24 R(14,23) 1.0947 estimate D2E/DX2 ! ! R25 R(14,24) 1.0947 estimate D2E/DX2 ! ! R26 R(14,25) 1.0886 estimate D2E/DX2 ! ! R27 R(16,26) 1.093 estimate D2E/DX2 ! ! R28 R(16,27) 1.0902 estimate D2E/DX2 ! ! R29 R(16,28) 1.093 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.5777 estimate D2E/DX2 ! ! A2 A(2,1,17) 120.2347 estimate D2E/DX2 ! ! A3 A(6,1,17) 120.1876 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.5756 estimate D2E/DX2 ! ! A5 A(1,2,18) 119.1742 estimate D2E/DX2 ! ! A6 A(3,2,18) 119.2503 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.7122 estimate D2E/DX2 ! ! A8 A(2,3,8) 118.4659 estimate D2E/DX2 ! ! A9 A(4,3,8) 123.8219 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.0099 estimate D2E/DX2 ! ! A11 A(3,4,19) 118.7941 estimate D2E/DX2 ! ! A12 A(5,4,19) 120.196 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.153 estimate D2E/DX2 ! ! A14 A(4,5,20) 121.0639 estimate D2E/DX2 ! ! A15 A(6,5,20) 118.783 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9716 estimate D2E/DX2 ! ! A17 A(1,6,7) 122.6658 estimate D2E/DX2 ! ! A18 A(5,6,7) 117.3626 estimate D2E/DX2 ! ! A19 A(6,7,21) 109.9627 estimate D2E/DX2 ! ! A20 A(3,8,9) 130.0973 estimate D2E/DX2 ! ! A21 A(3,8,22) 115.9043 estimate D2E/DX2 ! ! A22 A(9,8,22) 113.9985 estimate D2E/DX2 ! ! A23 A(8,9,10) 128.628 estimate D2E/DX2 ! ! A24 A(8,9,13) 122.2377 estimate D2E/DX2 ! ! A25 A(10,9,13) 109.1343 estimate D2E/DX2 ! ! A26 A(9,10,11) 106.3017 estimate D2E/DX2 ! ! A27 A(10,11,12) 113.9817 estimate D2E/DX2 ! ! A28 A(10,11,14) 124.5598 estimate D2E/DX2 ! ! A29 A(12,11,14) 121.4584 estimate D2E/DX2 ! ! A30 A(11,12,13) 107.9153 estimate D2E/DX2 ! ! A31 A(11,12,16) 128.3905 estimate D2E/DX2 ! ! A32 A(13,12,16) 123.6942 estimate D2E/DX2 ! ! A33 A(9,13,12) 102.667 estimate D2E/DX2 ! ! A34 A(9,13,15) 131.737 estimate D2E/DX2 ! ! A35 A(12,13,15) 125.596 estimate D2E/DX2 ! ! A36 A(11,14,23) 111.1863 estimate D2E/DX2 ! ! A37 A(11,14,24) 111.1864 estimate D2E/DX2 ! ! A38 A(11,14,25) 108.9251 estimate D2E/DX2 ! ! A39 A(23,14,24) 107.4077 estimate D2E/DX2 ! ! A40 A(23,14,25) 109.0428 estimate D2E/DX2 ! ! A41 A(24,14,25) 109.0428 estimate D2E/DX2 ! ! A42 A(12,16,26) 111.3704 estimate D2E/DX2 ! ! A43 A(12,16,27) 106.9572 estimate D2E/DX2 ! ! A44 A(12,16,28) 111.3705 estimate D2E/DX2 ! ! A45 A(26,16,27) 108.9306 estimate D2E/DX2 ! ! A46 A(26,16,28) 109.2037 estimate D2E/DX2 ! ! A47 A(27,16,28) 108.9307 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,18) 180.0 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(17,1,2,18) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(17,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(17,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(18,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(18,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,19) 180.0 estimate D2E/DX2 ! ! D15 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,4,19) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,8,9) 180.0 estimate D2E/DX2 ! ! D18 D(2,3,8,22) 0.0 estimate D2E/DX2 ! ! D19 D(4,3,8,9) 0.0 estimate D2E/DX2 ! ! D20 D(4,3,8,22) 180.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,20) 180.0 estimate D2E/DX2 ! ! D23 D(19,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(19,4,5,20) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(20,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(20,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(1,6,7,21) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,7,21) 180.0 estimate D2E/DX2 ! ! D31 D(3,8,9,10) 0.0 estimate D2E/DX2 ! ! D32 D(3,8,9,13) 180.0 estimate D2E/DX2 ! ! D33 D(22,8,9,10) 180.0 estimate D2E/DX2 ! ! D34 D(22,8,9,13) 0.0 estimate D2E/DX2 ! ! D35 D(8,9,10,11) 180.0 estimate D2E/DX2 ! ! D36 D(13,9,10,11) 0.0 estimate D2E/DX2 ! ! D37 D(8,9,13,12) 180.0 estimate D2E/DX2 ! ! D38 D(8,9,13,15) 0.0 estimate D2E/DX2 ! ! D39 D(10,9,13,12) 0.0 estimate D2E/DX2 ! ! D40 D(10,9,13,15) 180.0 estimate D2E/DX2 ! ! D41 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D42 D(9,10,11,14) 180.0 estimate D2E/DX2 ! ! D43 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D44 D(10,11,12,16) 180.0 estimate D2E/DX2 ! ! D45 D(14,11,12,13) 180.0 estimate D2E/DX2 ! ! D46 D(14,11,12,16) 0.0 estimate D2E/DX2 ! ! D47 D(10,11,14,23) -120.1865 estimate D2E/DX2 ! ! D48 D(10,11,14,24) 120.1867 estimate D2E/DX2 ! ! D49 D(10,11,14,25) 0.0001 estimate D2E/DX2 ! ! D50 D(12,11,14,23) 59.8135 estimate D2E/DX2 ! ! D51 D(12,11,14,24) -59.8133 estimate D2E/DX2 ! ! D52 D(12,11,14,25) -179.9999 estimate D2E/DX2 ! ! D53 D(11,12,13,9) 0.0 estimate D2E/DX2 ! ! D54 D(11,12,13,15) 180.0 estimate D2E/DX2 ! ! D55 D(16,12,13,9) 180.0 estimate D2E/DX2 ! ! D56 D(16,12,13,15) 0.0 estimate D2E/DX2 ! ! D57 D(11,12,16,26) -61.0843 estimate D2E/DX2 ! ! D58 D(11,12,16,27) 179.9999 estimate D2E/DX2 ! ! D59 D(11,12,16,28) 61.084 estimate D2E/DX2 ! ! D60 D(13,12,16,26) 118.9157 estimate D2E/DX2 ! ! D61 D(13,12,16,27) -0.0001 estimate D2E/DX2 ! ! D62 D(13,12,16,28) -118.916 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 148 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.867626 -1.029152 0.000000 2 6 0 2.546839 -1.455876 0.000000 3 6 0 1.476887 -0.541415 0.000000 4 6 0 1.790055 0.836168 0.000000 5 6 0 3.104758 1.268483 0.000000 6 6 0 4.150242 0.338806 0.000000 7 8 0 5.424185 0.827646 0.000000 8 6 0 0.124732 -1.060850 0.000000 9 6 0 -1.061725 -0.406207 0.000000 10 7 0 -1.298956 0.975876 0.000000 11 6 0 -2.589071 1.124278 0.000000 12 7 0 -3.296438 -0.074505 0.000000 13 6 0 -2.365537 -1.125180 0.000000 14 6 0 -3.288372 2.439586 0.000000 15 8 0 -2.636411 -2.311404 0.000000 16 6 0 -4.733743 -0.272589 0.000000 17 1 0 4.676462 -1.753874 0.000000 18 1 0 2.334848 -2.519743 0.000000 19 1 0 0.981280 1.554272 0.000000 20 1 0 3.345918 2.324705 0.000000 21 1 0 6.055556 0.100199 0.000000 22 1 0 0.032047 -2.144234 0.000000 23 1 0 -3.927238 2.547977 0.882267 24 1 0 -3.927241 2.547976 -0.882265 25 1 0 -2.544868 3.234753 -0.000002 26 1 0 -5.195490 0.160580 0.890956 27 1 0 -4.906363 -1.349053 -0.000001 28 1 0 -5.195491 0.160583 -0.890953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388010 0.000000 3 C 2.439984 1.407493 0.000000 4 C 2.792082 2.413750 1.412731 0.000000 5 C 2.420970 2.780900 2.434275 1.383958 0.000000 6 C 1.396847 2.406613 2.814537 2.412022 1.399048 7 O 2.422927 3.673363 4.177977 3.634140 2.360949 8 C 3.743028 2.454108 1.448494 2.524278 3.782373 9 C 4.968557 3.758130 2.542210 3.110650 4.490453 10 N 5.541995 4.550116 3.163460 3.092169 4.413425 11 C 6.806335 5.747588 4.393922 4.388593 5.695655 12 N 7.227390 6.004338 4.796106 5.167372 6.540560 13 C 6.233903 4.923494 3.886516 4.595196 5.971076 14 C 7.952386 7.016004 5.620859 5.325539 6.499507 15 O 6.629228 5.253381 4.477955 5.431465 6.765842 16 C 8.634578 7.376113 6.216445 6.617347 7.988554 17 H 1.086019 2.150371 3.421599 3.878100 3.406596 18 H 2.138053 1.084783 2.156358 3.399844 3.865672 19 H 3.873638 3.392929 2.153493 1.081568 2.142623 20 H 3.394192 3.864107 3.421684 2.153242 1.083403 21 H 2.462209 3.838289 4.623405 4.328527 3.173657 22 H 3.994380 2.607300 2.157914 3.460258 4.592188 23 H 8.621726 7.663087 6.287074 6.032920 7.201699 24 H 8.621728 7.663089 6.287076 6.032922 7.201701 25 H 7.700712 6.922968 5.516698 4.954268 5.982014 26 H 9.184189 7.959296 6.768103 7.074465 8.421126 27 H 8.779819 7.453967 6.434140 7.043948 8.427903 28 H 9.184191 7.959297 6.768104 7.074466 8.421127 6 7 8 9 10 6 C 0.000000 7 O 1.364513 0.000000 8 C 4.261897 5.625888 0.000000 9 C 5.264945 6.602229 1.355078 0.000000 10 N 5.486312 6.724775 2.484983 1.402295 0.000000 11 C 6.784932 8.018744 3.484180 2.162214 1.298622 12 N 7.458141 8.767163 3.560517 2.259196 2.256820 13 C 6.678221 8.030772 2.491100 1.488908 2.356275 14 C 7.729570 8.860418 4.889001 3.613377 2.469863 15 O 7.285758 8.650251 3.031138 2.471722 3.548943 16 C 8.904998 10.217339 4.922005 3.674448 3.654645 17 H 2.157827 2.687626 4.604186 5.894319 6.569411 18 H 3.386290 4.555109 2.648203 4.000468 5.042210 19 H 3.394065 4.501932 2.751824 2.831492 2.352449 20 H 2.142599 2.561324 4.673117 5.185094 4.836755 21 H 1.920197 0.963228 6.043402 7.135274 7.406460 22 H 4.808848 6.156884 1.087341 2.053552 3.392146 23 H 8.420482 9.549191 5.497316 4.209129 3.187125 24 H 8.420484 9.549193 5.497318 4.209129 3.187126 25 H 7.294588 8.324660 5.057566 3.931450 2.579694 26 H 9.389796 10.677840 5.530864 4.266505 4.079398 27 H 9.212544 10.557378 5.039343 3.958560 4.291699 28 H 9.389797 10.677841 5.530865 4.266506 4.079398 11 12 13 14 15 11 C 0.000000 12 N 1.391923 0.000000 13 C 2.260537 1.403743 0.000000 14 C 1.489650 2.514104 3.682279 0.000000 15 O 3.436008 2.332242 1.216758 4.795514 0.000000 16 C 2.559464 1.450890 2.517004 3.073270 2.924990 17 H 7.814840 8.147847 7.070008 9.001316 7.334095 18 H 6.125673 6.139265 4.902900 7.497703 4.975623 19 H 3.596151 4.577312 4.287266 4.360471 5.294444 20 H 6.055173 7.062372 6.672513 6.635285 7.568472 21 H 8.705074 9.353626 8.509780 9.632327 9.020317 22 H 4.189681 3.919514 2.605164 5.660087 2.673689 23 H 2.143829 2.837907 4.087712 1.094666 5.104725 24 H 2.143830 2.837906 4.087712 1.094666 5.104724 25 H 2.110938 3.393530 4.363620 1.088618 5.546912 26 H 2.918208 2.110797 3.233514 3.102381 3.667887 27 H 3.389278 2.053371 2.550670 4.119670 2.465523 28 H 2.918207 2.110797 3.233516 3.102379 3.667889 16 17 18 19 20 16 C 0.000000 17 H 9.526078 0.000000 18 H 7.417188 2.463678 0.000000 19 H 5.999909 4.959657 4.292988 0.000000 20 H 8.486864 4.290123 4.948832 2.486982 0.000000 21 H 10.795737 2.310733 4.550578 5.278504 3.505790 22 H 5.120138 4.660791 2.333217 3.818375 5.563556 23 H 3.063403 9.659605 8.103944 5.085213 7.329873 24 H 3.063401 9.659607 8.103945 5.085216 7.329876 25 H 4.134322 8.776902 7.544922 3.906115 5.960667 26 H 1.093000 10.095265 8.042632 6.394425 8.856235 27 H 1.090217 9.591372 7.335234 6.564574 9.033086 28 H 1.092999 10.095266 8.042633 6.394425 8.856234 21 22 23 24 25 21 H 0.000000 22 H 6.428074 0.000000 23 H 10.316307 6.202514 0.000000 24 H 10.316309 6.202515 1.764532 0.000000 25 H 9.153836 5.964394 1.777922 1.777922 0.000000 26 H 11.286429 5.782137 2.703369 3.233021 4.155736 27 H 11.057305 5.002020 4.113870 4.113867 5.156349 28 H 11.286430 5.782139 3.233021 2.703364 4.155733 26 27 28 26 H 0.000000 27 H 1.776623 0.000000 28 H 1.781909 1.776624 0.000000 Stoichiometry C12H12N2O2 Framework group C1[X(C12H12N2O2)] Deg. of freedom 78 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 3.867626 -1.029152 0.000000 2 6 0 2.546839 -1.455876 0.000000 3 6 0 1.476887 -0.541415 0.000000 4 6 0 1.790055 0.836168 0.000000 5 6 0 3.104758 1.268483 0.000000 6 6 0 4.150242 0.338806 0.000000 7 8 0 5.424185 0.827646 0.000000 8 6 0 0.124732 -1.060850 0.000000 9 6 0 -1.061725 -0.406207 0.000000 10 7 0 -1.298956 0.975876 0.000000 11 6 0 -2.589071 1.124278 0.000000 12 7 0 -3.296438 -0.074505 0.000000 13 6 0 -2.365537 -1.125180 0.000000 14 6 0 -3.288372 2.439586 0.000000 15 8 0 -2.636411 -2.311404 0.000000 16 6 0 -4.733743 -0.272589 0.000000 17 1 0 4.676462 -1.753874 0.000000 18 1 0 2.334848 -2.519743 0.000000 19 1 0 0.981280 1.554272 0.000000 20 1 0 3.345918 2.324705 0.000000 21 1 0 6.055556 0.100199 0.000000 22 1 0 0.032047 -2.144234 0.000000 23 1 0 -3.927238 2.547977 0.882267 24 1 0 -3.927241 2.547976 -0.882265 25 1 0 -2.544868 3.234753 -0.000002 26 1 0 -5.195490 0.160580 0.890956 27 1 0 -4.906363 -1.349053 -0.000001 28 1 0 -5.195491 0.160583 -0.890953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4484708 0.2341704 0.2020922 Standard basis: 6-311+G(d,p) (5D, 7F) There are 424 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 424 basis functions, 672 primitive gaussians, 440 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1004.6310997905 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 424 RedAO= T NBF= 424 NBsUse= 421 1.00D-06 NBFU= 421 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 of the initial guess is 1-A. 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) = -724.667498575 A.U. after 15 cycles Convg = 0.3947D-08 -V/T = 2.0041 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17032 -19.10145 -14.36470 -14.30257 -10.27590 Alpha occ. eigenvalues -- -10.26029 -10.25137 -10.21904 -10.20488 -10.19378 Alpha occ. eigenvalues -- -10.19260 -10.19097 -10.18977 -10.18685 -10.18115 Alpha occ. eigenvalues -- -10.17926 -1.08169 -1.05729 -1.00235 -0.90126 Alpha occ. eigenvalues -- -0.86974 -0.80428 -0.77486 -0.76328 -0.73216 Alpha occ. eigenvalues -- -0.72684 -0.65755 -0.63473 -0.61520 -0.57703 Alpha occ. eigenvalues -- -0.56900 -0.55603 -0.52177 -0.49364 -0.49229 Alpha occ. eigenvalues -- -0.47149 -0.45932 -0.44907 -0.43941 -0.43863 Alpha occ. eigenvalues -- -0.43402 -0.42768 -0.42325 -0.41843 -0.41362 Alpha occ. eigenvalues -- -0.40645 -0.38683 -0.38289 -0.36693 -0.35014 Alpha occ. eigenvalues -- -0.35003 -0.30987 -0.30319 -0.26883 -0.25853 Alpha occ. eigenvalues -- -0.25723 -0.21161 Alpha virt. eigenvalues -- -0.08047 -0.02372 -0.00993 -0.00654 0.00618 Alpha virt. eigenvalues -- 0.01473 0.01930 0.02756 0.02789 0.03248 Alpha virt. eigenvalues -- 0.03360 0.04514 0.05249 0.05908 0.05985 Alpha virt. eigenvalues -- 0.06700 0.06875 0.07372 0.07456 0.08400 Alpha virt. eigenvalues -- 0.08730 0.09111 0.10053 0.10406 0.10455 Alpha virt. eigenvalues -- 0.10545 0.11885 0.12113 0.12418 0.12827 Alpha virt. eigenvalues -- 0.13605 0.13866 0.14346 0.14632 0.15666 Alpha virt. eigenvalues -- 0.15872 0.16097 0.16566 0.17134 0.17511 Alpha virt. eigenvalues -- 0.17898 0.17912 0.18404 0.18485 0.19055 Alpha virt. eigenvalues -- 0.19670 0.19937 0.20180 0.20282 0.20921 Alpha virt. eigenvalues -- 0.20932 0.21645 0.22208 0.22435 0.23113 Alpha virt. eigenvalues -- 0.23288 0.23985 0.24432 0.24481 0.24857 Alpha virt. eigenvalues -- 0.25830 0.26039 0.26217 0.26271 0.26765 Alpha virt. eigenvalues -- 0.27458 0.28376 0.28875 0.28982 0.29378 Alpha virt. eigenvalues -- 0.29585 0.30559 0.31097 0.31419 0.31715 Alpha virt. eigenvalues -- 0.32655 0.33277 0.34495 0.34834 0.35291 Alpha virt. eigenvalues -- 0.36057 0.36448 0.37266 0.38100 0.38672 Alpha virt. eigenvalues -- 0.39293 0.41228 0.42442 0.42719 0.43337 Alpha virt. eigenvalues -- 0.43466 0.44769 0.44795 0.46095 0.48455 Alpha virt. eigenvalues -- 0.48869 0.50455 0.51997 0.52832 0.52875 Alpha virt. eigenvalues -- 0.53789 0.54876 0.55319 0.55967 0.56998 Alpha virt. eigenvalues -- 0.57018 0.57320 0.57928 0.58067 0.59622 Alpha virt. eigenvalues -- 0.59946 0.60257 0.61213 0.61835 0.62967 Alpha virt. eigenvalues -- 0.63926 0.64017 0.64858 0.66039 0.66639 Alpha virt. eigenvalues -- 0.67746 0.68896 0.68929 0.70209 0.70716 Alpha virt. eigenvalues -- 0.71197 0.71686 0.73453 0.74083 0.74317 Alpha virt. eigenvalues -- 0.74583 0.76547 0.77325 0.79068 0.80407 Alpha virt. eigenvalues -- 0.82591 0.85200 0.85406 0.85993 0.86453 Alpha virt. eigenvalues -- 0.87137 0.88455 0.89114 0.91151 0.91248 Alpha virt. eigenvalues -- 0.93445 0.93951 0.94737 0.96744 0.96901 Alpha virt. eigenvalues -- 0.97941 0.98151 0.99838 0.99887 1.02999 Alpha virt. eigenvalues -- 1.03720 1.03960 1.04486 1.06274 1.06314 Alpha virt. eigenvalues -- 1.07097 1.08270 1.08916 1.09010 1.09360 Alpha virt. eigenvalues -- 1.12696 1.13385 1.13648 1.16181 1.16320 Alpha virt. eigenvalues -- 1.20445 1.20563 1.23264 1.23874 1.23955 Alpha virt. eigenvalues -- 1.26095 1.27203 1.30539 1.31355 1.32392 Alpha virt. eigenvalues -- 1.37677 1.39823 1.42344 1.42988 1.43021 Alpha virt. eigenvalues -- 1.43519 1.44409 1.45614 1.47059 1.48305 Alpha virt. eigenvalues -- 1.49929 1.50975 1.53529 1.54100 1.54942 Alpha virt. eigenvalues -- 1.54983 1.55841 1.56127 1.58372 1.59090 Alpha virt. eigenvalues -- 1.60015 1.61407 1.61679 1.62080 1.64614 Alpha virt. eigenvalues -- 1.66609 1.67396 1.69026 1.69432 1.71016 Alpha virt. eigenvalues -- 1.71115 1.73064 1.73083 1.76186 1.76941 Alpha virt. eigenvalues -- 1.78737 1.79898 1.81422 1.81960 1.84316 Alpha virt. eigenvalues -- 1.85747 1.87165 1.88493 1.91711 1.92254 Alpha virt. eigenvalues -- 1.93851 1.95955 1.96606 1.97476 1.99023 Alpha virt. eigenvalues -- 1.99517 2.01188 2.03641 2.04009 2.05004 Alpha virt. eigenvalues -- 2.05020 2.06675 2.06937 2.08679 2.09564 Alpha virt. eigenvalues -- 2.11094 2.13925 2.15520 2.17086 2.19140 Alpha virt. eigenvalues -- 2.21809 2.24167 2.28789 2.29217 2.34363 Alpha virt. eigenvalues -- 2.34620 2.37432 2.40264 2.41091 2.42176 Alpha virt. eigenvalues -- 2.44449 2.46128 2.46416 2.47643 2.48679 Alpha virt. eigenvalues -- 2.49504 2.52157 2.53979 2.56406 2.57420 Alpha virt. eigenvalues -- 2.57963 2.60248 2.60784 2.62482 2.63196 Alpha virt. eigenvalues -- 2.64545 2.66911 2.67794 2.68937 2.69215 Alpha virt. eigenvalues -- 2.70471 2.72933 2.73581 2.73772 2.75385 Alpha virt. eigenvalues -- 2.76097 2.78179 2.79122 2.79589 2.83197 Alpha virt. eigenvalues -- 2.83200 2.87448 2.88030 2.89164 2.90480 Alpha virt. eigenvalues -- 2.90749 2.91400 2.93689 2.94223 2.95260 Alpha virt. eigenvalues -- 2.95859 2.99693 3.05261 3.06821 3.08247 Alpha virt. eigenvalues -- 3.08707 3.10442 3.12801 3.16955 3.19293 Alpha virt. eigenvalues -- 3.26017 3.29188 3.32008 3.32934 3.37682 Alpha virt. eigenvalues -- 3.41546 3.45241 3.49295 3.51335 3.54263 Alpha virt. eigenvalues -- 3.56251 3.58981 3.62131 3.65164 3.69869 Alpha virt. eigenvalues -- 3.72330 3.73078 3.76439 3.76894 3.85288 Alpha virt. eigenvalues -- 3.87647 3.89306 3.93573 3.95592 3.98338 Alpha virt. eigenvalues -- 3.99924 4.11128 4.13565 4.15771 4.17167 Alpha virt. eigenvalues -- 4.22803 4.44171 4.59690 4.83875 4.87010 Alpha virt. eigenvalues -- 4.95808 4.98198 5.07247 5.21992 5.33253 Alpha virt. eigenvalues -- 5.42625 5.74575 5.80397 23.58169 23.77951 Alpha virt. eigenvalues -- 23.87134 23.90076 23.93012 23.93549 23.94539 Alpha virt. eigenvalues -- 23.96398 24.02127 24.10905 24.18059 24.19279 Alpha virt. eigenvalues -- 35.52975 35.70989 49.91757 50.07105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.093669 0.726949 -0.616034 -0.547228 -0.623265 0.063480 2 C 0.726949 8.110584 0.765238 -2.375091 0.960409 -0.127288 3 C -0.616034 0.765238 8.219489 -0.381638 -0.173345 -0.432673 4 C -0.547228 -2.375091 -0.381638 8.741482 -0.708747 -0.134524 5 C -0.623265 0.960409 -0.173345 -0.708747 7.139006 0.777998 6 C 0.063480 -0.127288 -0.432673 -0.134524 0.777998 6.315621 7 O -0.025769 -0.002254 0.003073 -0.006279 -0.233252 0.294970 8 C -0.151720 -1.475551 0.074163 1.315246 -0.694333 -0.207477 9 C -0.069007 -0.793296 -0.727197 0.881108 -0.378375 -0.076778 10 N 0.005223 0.067618 0.148048 -0.043403 -0.008130 -0.010086 11 C 0.051142 0.141959 -0.114797 -0.395051 -0.053308 -0.024698 12 N -0.001695 -0.003896 -0.072533 0.012151 0.008737 0.000111 13 C -0.084864 -0.243892 -1.558431 -0.090398 0.017758 -0.032886 14 C 0.005125 0.013322 -0.106890 -0.068968 -0.004803 -0.001979 15 O 0.001366 0.012301 -0.002052 -0.003357 -0.000622 0.000042 16 C -0.001129 -0.002373 -0.002321 0.001192 0.004271 0.000100 17 H 0.444495 -0.012650 0.066485 0.001180 -0.047543 -0.118968 18 H -0.027446 0.303888 -0.063168 0.006977 -0.018385 0.024708 19 H -0.005091 -0.023500 -0.007630 0.410090 -0.125500 -0.016650 20 H -0.018557 -0.023838 0.007301 -0.014466 0.405887 -0.007877 21 H -0.128086 -0.016384 0.000865 0.011199 0.064788 0.076648 22 H 0.034106 0.102346 -0.084953 -0.077175 -0.000422 -0.003520 23 H 0.000001 0.000059 0.000315 -0.000361 0.000034 -0.000002 24 H 0.000001 0.000059 0.000315 -0.000361 0.000034 -0.000002 25 H -0.000006 -0.000251 -0.001104 0.000399 -0.000164 -0.000012 26 H 0.000005 0.000074 -0.000223 -0.000061 -0.000023 -0.000001 27 H -0.000010 -0.000263 0.001150 0.000074 -0.000004 -0.000001 28 H 0.000005 0.000074 -0.000223 -0.000061 -0.000023 -0.000001 7 8 9 10 11 12 1 C -0.025769 -0.151720 -0.069007 0.005223 0.051142 -0.001695 2 C -0.002254 -1.475551 -0.793296 0.067618 0.141959 -0.003896 3 C 0.003073 0.074163 -0.727197 0.148048 -0.114797 -0.072533 4 C -0.006279 1.315246 0.881108 -0.043403 -0.395051 0.012151 5 C -0.233252 -0.694333 -0.378375 -0.008130 -0.053308 0.008737 6 C 0.294970 -0.207477 -0.076778 -0.010086 -0.024698 0.000111 7 O 7.981899 0.005953 0.000923 0.000104 0.000207 0.000004 8 C 0.005953 6.452745 2.047077 -0.151374 -0.269987 -0.102838 9 C 0.000923 2.047077 9.642768 0.354064 -0.320568 -0.610640 10 N 0.000104 -0.151374 0.354064 6.836357 0.289213 -0.058117 11 C 0.000207 -0.269987 -0.320568 0.289213 6.743607 0.202941 12 N 0.000004 -0.102838 -0.610640 -0.058117 0.202941 7.371148 13 C 0.000251 -1.180709 -2.725130 0.026834 0.072260 0.444951 14 C 0.000016 -0.135012 -0.835735 -0.365203 -0.332535 -0.248554 15 O 0.000000 -0.001919 0.057604 -0.006006 0.046867 -0.104233 16 C 0.000000 -0.088103 -0.244236 -0.000878 -0.124272 0.447655 17 H -0.008461 0.009672 0.005292 -0.000033 0.000029 0.000002 18 H -0.000540 0.062261 0.038698 -0.000376 0.000047 0.000029 19 H -0.000419 0.021778 0.078594 -0.000727 -0.007606 0.001082 20 H -0.006209 0.006267 0.005832 0.000057 -0.000553 0.000005 21 H 0.239749 -0.000920 0.000363 -0.000005 0.000002 0.000000 22 H 0.000002 0.354006 -0.057867 0.006207 0.007826 0.002936 23 H 0.000000 -0.000857 -0.000412 0.011594 -0.003903 -0.006376 24 H 0.000000 -0.000857 -0.000412 0.011594 -0.003904 -0.006376 25 H 0.000000 0.000974 0.006913 -0.020748 -0.046319 0.020033 26 H 0.000000 0.002074 0.003547 0.000746 0.012539 -0.050935 27 H 0.000000 0.006121 0.061774 -0.000865 -0.032799 -0.044394 28 H 0.000000 0.002074 0.003547 0.000746 0.012539 -0.050935 13 14 15 16 17 18 1 C -0.084864 0.005125 0.001366 -0.001129 0.444495 -0.027446 2 C -0.243892 0.013322 0.012301 -0.002373 -0.012650 0.303888 3 C -1.558431 -0.106890 -0.002052 -0.002321 0.066485 -0.063168 4 C -0.090398 -0.068968 -0.003357 0.001192 0.001180 0.006977 5 C 0.017758 -0.004803 -0.000622 0.004271 -0.047543 -0.018385 6 C -0.032886 -0.001979 0.000042 0.000100 -0.118968 0.024708 7 O 0.000251 0.000016 0.000000 0.000000 -0.008461 -0.000540 8 C -1.180709 -0.135012 -0.001919 -0.088103 0.009672 0.062261 9 C -2.725130 -0.835735 0.057604 -0.244236 0.005292 0.038698 10 N 0.026834 -0.365203 -0.006006 -0.000878 -0.000033 -0.000376 11 C 0.072260 -0.332535 0.046867 -0.124272 0.000029 0.000047 12 N 0.444951 -0.248554 -0.104233 0.447655 0.000002 0.000029 13 C 10.794593 0.276137 0.312881 -0.129691 0.000521 0.010018 14 C 0.276137 7.104585 -0.010938 0.018207 0.000001 0.000017 15 O 0.312881 -0.010938 8.110015 -0.067546 0.000000 -0.000061 16 C -0.129691 0.018207 -0.067546 5.216314 0.000000 -0.000016 17 H 0.000521 0.000001 0.000000 0.000000 0.552280 -0.007967 18 H 0.010018 0.000017 -0.000061 -0.000016 -0.007967 0.544680 19 H 0.026770 0.001405 0.000008 0.000273 0.000068 -0.000109 20 H 0.000254 -0.000041 0.000000 -0.000004 -0.000195 0.000069 21 H 0.000010 0.000001 0.000000 0.000000 0.005522 -0.000040 22 H 0.037619 0.001647 0.010249 0.001865 -0.000026 0.001994 23 H 0.012648 0.354869 -0.000125 -0.003121 0.000000 0.000000 24 H 0.012647 0.354870 -0.000125 -0.003121 0.000000 0.000000 25 H -0.004924 0.424893 0.000089 0.002351 0.000000 0.000000 26 H -0.013886 0.001664 0.001454 0.406104 0.000000 0.000000 27 H 0.016468 -0.016436 0.014071 0.378535 0.000000 0.000000 28 H -0.013886 0.001665 0.001454 0.406103 0.000000 0.000000 19 20 21 22 23 24 1 C -0.005091 -0.018557 -0.128086 0.034106 0.000001 0.000001 2 C -0.023500 -0.023838 -0.016384 0.102346 0.000059 0.000059 3 C -0.007630 0.007301 0.000865 -0.084953 0.000315 0.000315 4 C 0.410090 -0.014466 0.011199 -0.077175 -0.000361 -0.000361 5 C -0.125500 0.405887 0.064788 -0.000422 0.000034 0.000034 6 C -0.016650 -0.007877 0.076648 -0.003520 -0.000002 -0.000002 7 O -0.000419 -0.006209 0.239749 0.000002 0.000000 0.000000 8 C 0.021778 0.006267 -0.000920 0.354006 -0.000857 -0.000857 9 C 0.078594 0.005832 0.000363 -0.057867 -0.000412 -0.000412 10 N -0.000727 0.000057 -0.000005 0.006207 0.011594 0.011594 11 C -0.007606 -0.000553 0.000002 0.007826 -0.003903 -0.003904 12 N 0.001082 0.000005 0.000000 0.002936 -0.006376 -0.006376 13 C 0.026770 0.000254 0.000010 0.037619 0.012648 0.012647 14 C 0.001405 -0.000041 0.000001 0.001647 0.354869 0.354870 15 O 0.000008 0.000000 0.000000 0.010249 -0.000125 -0.000125 16 C 0.000273 -0.000004 0.000000 0.001865 -0.003121 -0.003121 17 H 0.000068 -0.000195 0.005522 -0.000026 0.000000 0.000000 18 H -0.000109 0.000069 -0.000040 0.001994 0.000000 0.000000 19 H 0.471966 -0.006640 0.000008 -0.000119 0.000011 0.000011 20 H -0.006640 0.521496 -0.000032 0.000006 0.000000 0.000000 21 H 0.000008 -0.000032 0.497658 0.000000 0.000000 0.000000 22 H -0.000119 0.000006 0.000000 0.509740 0.000000 0.000000 23 H 0.000011 0.000000 0.000000 0.000000 0.532340 -0.039025 24 H 0.000011 0.000000 0.000000 0.000000 -0.039025 0.532341 25 H 0.000038 0.000000 0.000000 -0.000002 -0.019870 -0.019871 26 H 0.000000 0.000000 0.000000 -0.000001 0.001610 -0.000579 27 H -0.000001 0.000000 0.000000 -0.000052 -0.000015 -0.000015 28 H 0.000000 0.000000 0.000000 -0.000001 -0.000579 0.001610 25 26 27 28 1 C -0.000006 0.000005 -0.000010 0.000005 2 C -0.000251 0.000074 -0.000263 0.000074 3 C -0.001104 -0.000223 0.001150 -0.000223 4 C 0.000399 -0.000061 0.000074 -0.000061 5 C -0.000164 -0.000023 -0.000004 -0.000023 6 C -0.000012 -0.000001 -0.000001 -0.000001 7 O 0.000000 0.000000 0.000000 0.000000 8 C 0.000974 0.002074 0.006121 0.002074 9 C 0.006913 0.003547 0.061774 0.003547 10 N -0.020748 0.000746 -0.000865 0.000746 11 C -0.046319 0.012539 -0.032799 0.012539 12 N 0.020033 -0.050935 -0.044394 -0.050935 13 C -0.004924 -0.013886 0.016468 -0.013886 14 C 0.424893 0.001664 -0.016436 0.001665 15 O 0.000089 0.001454 0.014071 0.001454 16 C 0.002351 0.406104 0.378535 0.406103 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.000038 0.000000 -0.000001 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H -0.000002 -0.000001 -0.000052 -0.000001 23 H -0.019870 0.001610 -0.000015 -0.000579 24 H -0.019871 -0.000579 -0.000015 0.001610 25 H 0.480803 -0.000054 0.000012 -0.000054 26 H -0.000054 0.545341 -0.022247 -0.045808 27 H 0.000012 -0.022247 0.468374 -0.022247 28 H -0.000054 -0.045808 -0.022247 0.545341 Mulliken atomic charges: 1 1 C -0.125661 2 C -0.104350 3 C 1.058770 4 C -0.533929 5 C -0.308674 6 C -0.358257 7 O -0.243970 8 C 0.101247 9 C -0.348451 10 N -0.092452 11 C 0.149120 12 N -0.150262 13 C 0.016080 14 C -0.431329 15 O -0.371415 16 C -0.216161 17 H 0.110296 18 H 0.124723 19 H 0.181889 20 H 0.131238 21 H 0.248654 22 H 0.153589 23 H 0.161168 24 H 0.161168 25 H 0.176876 26 H 0.158661 27 H 0.192770 28 H 0.158661 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015365 2 C 0.020374 3 C 1.058770 4 C -0.352040 5 C -0.177435 6 C -0.358257 7 O 0.004685 8 C 0.254836 9 C -0.348451 10 N -0.092452 11 C 0.149120 12 N -0.150262 13 C 0.016080 14 C 0.067882 15 O -0.371415 16 C 0.293932 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 5092.3348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3458 Y= 1.5630 Z= 0.0000 Tot= 1.6008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6224 YY= -96.6905 ZZ= -96.9731 XY= -21.2946 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.4730 YY= -10.5952 ZZ= -10.8778 XY= -21.2946 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7643 YYY= 27.1305 ZZZ= 0.0000 XYY= 18.2241 XXY= -15.4734 XXZ= 0.0000 XZZ= -14.0582 YZZ= 0.9993 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4502.3868 YYYY= -1041.1038 ZZZZ= -119.2908 XXXY= -374.4082 XXXZ= 0.0001 YYYX= -78.9979 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1151.1199 XXZZ= -979.3922 YYZZ= -199.7750 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.7336 N-N= 1.004631099790D+03 E-N=-3.698651118139D+03 KE= 7.217086216630D+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 -0.000003280 -0.000009629 0.000000000 2 6 0.000012297 0.000002228 0.000000000 3 6 0.000002046 0.000009832 0.000000000 4 6 -0.000018677 -0.000008486 0.000000000 5 6 0.000045824 0.000000834 0.000000000 6 6 -0.000081759 -0.000027440 0.000000000 7 8 0.000056542 0.000013213 0.000000000 8 6 0.000017176 -0.000083226 0.000000000 9 6 -0.000088353 0.000157264 0.000000006 10 7 0.000085404 -0.000075982 -0.000000005 11 6 -0.000145427 -0.000073638 -0.000000031 12 7 -0.000016590 0.000082433 -0.000000051 13 6 0.000145044 0.000027934 -0.000000001 14 6 0.000030053 -0.000021035 -0.000000046 15 8 -0.000049618 -0.000012869 0.000000000 16 6 0.000031046 0.000000625 0.000000533 17 1 0.000001649 -0.000001082 0.000000000 18 1 -0.000004025 -0.000002375 0.000000000 19 1 0.000006503 -0.000003748 0.000000000 20 1 -0.000003791 -0.000007677 0.000000000 21 1 0.000000580 -0.000008424 0.000000000 22 1 -0.000006078 0.000013016 -0.000000001 23 1 0.000004553 0.000006527 -0.000000229 24 1 0.000004577 0.000006471 0.000000266 25 1 0.000002794 0.000003832 0.000000034 26 1 -0.000008276 0.000004508 -0.000001173 27 1 -0.000011798 0.000002245 -0.000000059 28 1 -0.000008416 0.000004648 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157264 RMS 0.000039009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087793 RMS 0.000019710 Search for a local minimum. Step number 1 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. Eigenvalues --- 0.00903 0.01019 0.01188 0.01331 0.01447 Eigenvalues --- 0.01500 0.01526 0.01805 0.01840 0.01988 Eigenvalues --- 0.02056 0.02093 0.02116 0.02122 0.02161 Eigenvalues --- 0.02162 0.02173 0.02197 0.02221 0.02236 Eigenvalues --- 0.02683 0.07313 0.07332 0.07516 0.07848 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22961 Eigenvalues --- 0.24000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.32558 Eigenvalues --- 0.33488 0.34279 0.34279 0.34468 0.34468 Eigenvalues --- 0.34788 0.34973 0.35122 0.35277 0.35423 Eigenvalues --- 0.35586 0.35805 0.38129 0.38443 0.41069 Eigenvalues --- 0.41506 0.41896 0.44428 0.44963 0.45188 Eigenvalues --- 0.45868 0.46637 0.48083 0.52046 0.53955 Eigenvalues --- 0.54785 0.64323 0.968341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.47474826D-07 EMin= 9.02858536D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037931 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62296 -0.00001 0.00000 -0.00002 -0.00002 2.62294 R2 2.63966 -0.00001 0.00000 -0.00002 -0.00002 2.63963 R3 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 R4 2.65978 0.00001 0.00000 0.00002 0.00002 2.65979 R5 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R6 2.66967 0.00000 0.00000 0.00000 0.00000 2.66968 R7 2.73726 0.00002 0.00000 0.00005 0.00005 2.73730 R8 2.61530 0.00002 0.00000 0.00005 0.00005 2.61535 R9 2.04387 -0.00001 0.00000 -0.00001 -0.00001 2.04385 R10 2.64382 -0.00002 0.00000 -0.00004 -0.00004 2.64378 R11 2.04734 0.00000 0.00000 -0.00001 -0.00001 2.04732 R12 2.57856 0.00006 0.00000 0.00011 0.00011 2.57867 R13 1.82024 0.00000 0.00000 0.00000 0.00000 1.82024 R14 2.56073 0.00006 0.00000 0.00011 0.00011 2.56083 R15 2.05478 -0.00001 0.00000 -0.00004 -0.00004 2.05474 R16 2.64995 -0.00009 0.00000 -0.00020 -0.00020 2.64976 R17 2.81363 -0.00005 0.00000 -0.00015 -0.00015 2.81348 R18 2.45404 0.00008 0.00000 0.00013 0.00013 2.45417 R19 2.63035 -0.00009 0.00000 -0.00018 -0.00018 2.63017 R20 2.81503 -0.00003 0.00000 -0.00009 -0.00009 2.81494 R21 2.65269 0.00002 0.00000 0.00004 0.00004 2.65273 R22 2.74179 0.00000 0.00000 -0.00001 -0.00001 2.74178 R23 2.29934 0.00003 0.00000 0.00003 0.00003 2.29937 R24 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R25 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R26 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R27 2.06547 0.00000 0.00000 0.00001 0.00001 2.06548 R28 2.06021 0.00000 0.00000 0.00001 0.00001 2.06022 R29 2.06547 0.00000 0.00000 0.00001 0.00001 2.06548 A1 2.08702 0.00000 0.00000 -0.00002 -0.00002 2.08701 A2 2.09849 0.00001 0.00000 0.00005 0.00005 2.09854 A3 2.09767 -0.00001 0.00000 -0.00003 -0.00003 2.09764 A4 2.12189 0.00001 0.00000 0.00002 0.00002 2.12192 A5 2.07998 0.00000 0.00000 -0.00001 -0.00001 2.07998 A6 2.08131 0.00000 0.00000 -0.00002 -0.00002 2.08129 A7 2.05447 -0.00001 0.00000 -0.00002 -0.00002 2.05445 A8 2.06762 -0.00001 0.00000 -0.00003 -0.00003 2.06759 A9 2.16110 0.00001 0.00000 0.00005 0.00005 2.16115 A10 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A11 2.07335 0.00000 0.00000 0.00001 0.00001 2.07336 A12 2.09782 0.00000 0.00000 -0.00001 -0.00001 2.09781 A13 2.09707 0.00000 0.00000 -0.00002 -0.00002 2.09705 A14 2.11296 0.00000 0.00000 -0.00003 -0.00003 2.11294 A15 2.07315 0.00001 0.00000 0.00004 0.00004 2.07320 A16 2.09390 0.00001 0.00000 0.00003 0.00003 2.09393 A17 2.14092 -0.00001 0.00000 -0.00003 -0.00003 2.14089 A18 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A19 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 A20 2.27063 0.00002 0.00000 0.00007 0.00007 2.27070 A21 2.02291 0.00000 0.00000 -0.00001 -0.00001 2.02290 A22 1.98965 -0.00001 0.00000 -0.00007 -0.00007 1.98958 A23 2.24498 0.00006 0.00000 0.00025 0.00025 2.24524 A24 2.13345 -0.00007 0.00000 -0.00027 -0.00027 2.13318 A25 1.90475 0.00001 0.00000 0.00001 0.00001 1.90477 A26 1.85531 -0.00001 0.00000 -0.00004 -0.00004 1.85528 A27 1.98936 0.00001 0.00000 0.00005 0.00005 1.98941 A28 2.17398 -0.00003 0.00000 -0.00013 -0.00013 2.17385 A29 2.11985 0.00002 0.00000 0.00008 0.00008 2.11993 A30 1.88348 -0.00003 0.00000 -0.00011 -0.00011 1.88337 A31 2.24084 0.00003 0.00000 0.00010 0.00010 2.24094 A32 2.15887 0.00000 0.00000 0.00000 0.00000 2.15887 A33 1.79188 0.00002 0.00000 0.00007 0.00007 1.79195 A34 2.29924 0.00004 0.00000 0.00016 0.00016 2.29940 A35 2.19206 -0.00006 0.00000 -0.00023 -0.00023 2.19183 A36 1.94057 0.00000 0.00000 0.00002 0.00002 1.94058 A37 1.94057 0.00000 0.00000 0.00002 0.00002 1.94058 A38 1.90110 0.00000 0.00000 0.00000 0.00000 1.90110 A39 1.87462 0.00000 0.00000 0.00001 0.00001 1.87463 A40 1.90316 0.00000 0.00000 -0.00002 -0.00002 1.90314 A41 1.90316 0.00000 0.00000 -0.00002 -0.00002 1.90314 A42 1.94378 0.00001 0.00000 0.00005 0.00005 1.94383 A43 1.86675 0.00001 0.00000 0.00007 0.00007 1.86682 A44 1.94378 0.00001 0.00000 0.00005 0.00005 1.94383 A45 1.90120 -0.00001 0.00000 -0.00005 -0.00005 1.90115 A46 1.90596 -0.00001 0.00000 -0.00006 -0.00006 1.90590 A47 1.90120 -0.00001 0.00000 -0.00005 -0.00005 1.90115 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -2.09765 0.00000 0.00000 0.00002 0.00002 -2.09763 D48 2.09765 0.00000 0.00000 -0.00002 -0.00002 2.09764 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.04394 0.00000 0.00000 0.00002 0.00002 1.04396 D51 -1.04394 0.00000 0.00000 -0.00002 -0.00002 -1.04396 D52 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -1.06612 0.00000 0.00000 0.00001 0.00001 -1.06612 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 1.06612 0.00000 0.00000 -0.00001 -0.00001 1.06611 D60 2.07547 0.00000 0.00000 0.00001 0.00001 2.07548 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -2.07548 0.00000 0.00000 -0.00001 -0.00001 -2.07548 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001188 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-7.373741D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,17) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4075 -DE/DX = 0.0 ! ! R5 R(2,18) 1.0848 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4127 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4485 -DE/DX = 0.0 ! ! R8 R(4,5) 1.384 -DE/DX = 0.0 ! ! R9 R(4,19) 1.0816 -DE/DX = 0.0 ! ! R10 R(5,6) 1.399 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3645 -DE/DX = 0.0001 ! ! R13 R(7,21) 0.9632 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3551 -DE/DX = 0.0001 ! ! R15 R(8,22) 1.0873 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4023 -DE/DX = -0.0001 ! ! R17 R(9,13) 1.4889 -DE/DX = 0.0 ! ! R18 R(10,11) 1.2986 -DE/DX = 0.0001 ! ! R19 R(11,12) 1.3919 -DE/DX = -0.0001 ! ! R20 R(11,14) 1.4896 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4037 -DE/DX = 0.0 ! ! R22 R(12,16) 1.4509 -DE/DX = 0.0 ! ! R23 R(13,15) 1.2168 -DE/DX = 0.0 ! ! R24 R(14,23) 1.0947 -DE/DX = 0.0 ! ! R25 R(14,24) 1.0947 -DE/DX = 0.0 ! ! R26 R(14,25) 1.0886 -DE/DX = 0.0 ! ! R27 R(16,26) 1.093 -DE/DX = 0.0 ! ! R28 R(16,27) 1.0902 -DE/DX = 0.0 ! ! R29 R(16,28) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5777 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.2347 -DE/DX = 0.0 ! ! A3 A(6,1,17) 120.1876 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5756 -DE/DX = 0.0 ! ! A5 A(1,2,18) 119.1742 -DE/DX = 0.0 ! ! A6 A(3,2,18) 119.2503 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7122 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.4659 -DE/DX = 0.0 ! ! A9 A(4,3,8) 123.8219 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0099 -DE/DX = 0.0 ! ! A11 A(3,4,19) 118.7941 -DE/DX = 0.0 ! ! A12 A(5,4,19) 120.196 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.153 -DE/DX = 0.0 ! ! A14 A(4,5,20) 121.0639 -DE/DX = 0.0 ! ! A15 A(6,5,20) 118.783 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9716 -DE/DX = 0.0 ! ! A17 A(1,6,7) 122.6658 -DE/DX = 0.0 ! ! A18 A(5,6,7) 117.3626 -DE/DX = 0.0 ! ! A19 A(6,7,21) 109.9627 -DE/DX = 0.0 ! ! A20 A(3,8,9) 130.0973 -DE/DX = 0.0 ! ! A21 A(3,8,22) 115.9043 -DE/DX = 0.0 ! ! A22 A(9,8,22) 113.9985 -DE/DX = 0.0 ! ! A23 A(8,9,10) 128.628 -DE/DX = 0.0001 ! ! A24 A(8,9,13) 122.2377 -DE/DX = -0.0001 ! ! A25 A(10,9,13) 109.1343 -DE/DX = 0.0 ! ! A26 A(9,10,11) 106.3017 -DE/DX = 0.0 ! ! A27 A(10,11,12) 113.9817 -DE/DX = 0.0 ! ! A28 A(10,11,14) 124.5598 -DE/DX = 0.0 ! ! A29 A(12,11,14) 121.4584 -DE/DX = 0.0 ! ! A30 A(11,12,13) 107.9153 -DE/DX = 0.0 ! ! A31 A(11,12,16) 128.3905 -DE/DX = 0.0 ! ! A32 A(13,12,16) 123.6942 -DE/DX = 0.0 ! ! A33 A(9,13,12) 102.667 -DE/DX = 0.0 ! ! A34 A(9,13,15) 131.737 -DE/DX = 0.0 ! ! A35 A(12,13,15) 125.596 -DE/DX = -0.0001 ! ! A36 A(11,14,23) 111.1863 -DE/DX = 0.0 ! ! A37 A(11,14,24) 111.1864 -DE/DX = 0.0 ! ! A38 A(11,14,25) 108.9251 -DE/DX = 0.0 ! ! A39 A(23,14,24) 107.4077 -DE/DX = 0.0 ! ! A40 A(23,14,25) 109.0428 -DE/DX = 0.0 ! ! A41 A(24,14,25) 109.0428 -DE/DX = 0.0 ! ! A42 A(12,16,26) 111.3704 -DE/DX = 0.0 ! ! A43 A(12,16,27) 106.9572 -DE/DX = 0.0 ! ! A44 A(12,16,28) 111.3705 -DE/DX = 0.0 ! ! A45 A(26,16,27) 108.9306 -DE/DX = 0.0 ! ! A46 A(26,16,28) 109.2037 -DE/DX = 0.0 ! ! A47 A(27,16,28) 108.9307 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 180.0 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(17,1,2,18) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(18,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(18,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,19) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,8,9) -180.0 -DE/DX = 0.0 ! ! D18 D(2,3,8,22) 0.0 -DE/DX = 0.0 ! ! D19 D(4,3,8,9) 0.0 -DE/DX = 0.0 ! ! D20 D(4,3,8,22) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,20) 180.0 -DE/DX = 0.0 ! ! D23 D(19,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(19,4,5,20) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(20,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(20,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(1,6,7,21) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,21) 180.0 -DE/DX = 0.0 ! ! D31 D(3,8,9,10) 0.0 -DE/DX = 0.0 ! ! D32 D(3,8,9,13) -180.0 -DE/DX = 0.0 ! ! D33 D(22,8,9,10) -180.0 -DE/DX = 0.0 ! ! D34 D(22,8,9,13) 0.0 -DE/DX = 0.0 ! ! D35 D(8,9,10,11) -180.0 -DE/DX = 0.0 ! ! D36 D(13,9,10,11) 0.0 -DE/DX = 0.0 ! ! D37 D(8,9,13,12) 180.0 -DE/DX = 0.0 ! ! D38 D(8,9,13,15) 0.0 -DE/DX = 0.0 ! ! D39 D(10,9,13,12) 0.0 -DE/DX = 0.0 ! ! D40 D(10,9,13,15) -180.0 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) 180.0 -DE/DX = 0.0 ! ! D43 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D44 D(10,11,12,16) 180.0 -DE/DX = 0.0 ! ! D45 D(14,11,12,13) -180.0 -DE/DX = 0.0 ! ! D46 D(14,11,12,16) 0.0 -DE/DX = 0.0 ! ! D47 D(10,11,14,23) -120.1865 -DE/DX = 0.0 ! ! D48 D(10,11,14,24) 120.1867 -DE/DX = 0.0 ! ! D49 D(10,11,14,25) 0.0001 -DE/DX = 0.0 ! ! D50 D(12,11,14,23) 59.8135 -DE/DX = 0.0 ! ! D51 D(12,11,14,24) -59.8133 -DE/DX = 0.0 ! ! D52 D(12,11,14,25) -179.9999 -DE/DX = 0.0 ! ! D53 D(11,12,13,9) 0.0 -DE/DX = 0.0 ! ! D54 D(11,12,13,15) 180.0 -DE/DX = 0.0 ! ! D55 D(16,12,13,9) -180.0 -DE/DX = 0.0 ! ! D56 D(16,12,13,15) 0.0 -DE/DX = 0.0 ! ! D57 D(11,12,16,26) -61.0843 -DE/DX = 0.0 ! ! D58 D(11,12,16,27) 179.9999 -DE/DX = 0.0 ! ! D59 D(11,12,16,28) 61.084 -DE/DX = 0.0 ! ! D60 D(13,12,16,26) 118.9157 -DE/DX = 0.0 ! ! D61 D(13,12,16,27) -0.0001 -DE/DX = 0.0 ! ! D62 D(13,12,16,28) -118.916 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.867626 -1.029152 0.000000 2 6 0 2.546839 -1.455876 0.000000 3 6 0 1.476887 -0.541415 0.000000 4 6 0 1.790055 0.836168 0.000000 5 6 0 3.104758 1.268483 0.000000 6 6 0 4.150242 0.338806 0.000000 7 8 0 5.424185 0.827646 0.000000 8 6 0 0.124732 -1.060850 0.000000 9 6 0 -1.061725 -0.406207 0.000000 10 7 0 -1.298956 0.975876 0.000000 11 6 0 -2.589071 1.124278 0.000000 12 7 0 -3.296438 -0.074505 0.000000 13 6 0 -2.365537 -1.125180 0.000000 14 6 0 -3.288372 2.439586 0.000000 15 8 0 -2.636411 -2.311404 0.000000 16 6 0 -4.733743 -0.272589 0.000000 17 1 0 4.676462 -1.753874 0.000000 18 1 0 2.334848 -2.519743 0.000000 19 1 0 0.981280 1.554272 0.000000 20 1 0 3.345918 2.324705 0.000000 21 1 0 6.055556 0.100199 0.000000 22 1 0 0.032047 -2.144234 0.000000 23 1 0 -3.927238 2.547977 0.882267 24 1 0 -3.927241 2.547976 -0.882265 25 1 0 -2.544868 3.234753 -0.000002 26 1 0 -5.195490 0.160580 0.890956 27 1 0 -4.906363 -1.349053 -0.000001 28 1 0 -5.195491 0.160583 -0.890953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388010 0.000000 3 C 2.439984 1.407493 0.000000 4 C 2.792082 2.413750 1.412731 0.000000 5 C 2.420970 2.780900 2.434275 1.383958 0.000000 6 C 1.396847 2.406613 2.814537 2.412022 1.399048 7 O 2.422927 3.673363 4.177977 3.634140 2.360949 8 C 3.743028 2.454108 1.448494 2.524278 3.782373 9 C 4.968557 3.758130 2.542210 3.110650 4.490453 10 N 5.541995 4.550116 3.163460 3.092169 4.413425 11 C 6.806335 5.747588 4.393922 4.388593 5.695655 12 N 7.227390 6.004338 4.796106 5.167372 6.540560 13 C 6.233903 4.923494 3.886516 4.595196 5.971076 14 C 7.952386 7.016004 5.620859 5.325539 6.499507 15 O 6.629228 5.253381 4.477955 5.431465 6.765842 16 C 8.634578 7.376113 6.216445 6.617347 7.988554 17 H 1.086019 2.150371 3.421599 3.878100 3.406596 18 H 2.138053 1.084783 2.156358 3.399844 3.865672 19 H 3.873638 3.392929 2.153493 1.081568 2.142623 20 H 3.394192 3.864107 3.421684 2.153242 1.083403 21 H 2.462209 3.838289 4.623405 4.328527 3.173657 22 H 3.994380 2.607300 2.157914 3.460258 4.592188 23 H 8.621726 7.663087 6.287074 6.032920 7.201699 24 H 8.621728 7.663089 6.287076 6.032922 7.201701 25 H 7.700712 6.922968 5.516698 4.954268 5.982014 26 H 9.184189 7.959296 6.768103 7.074465 8.421126 27 H 8.779819 7.453967 6.434140 7.043948 8.427903 28 H 9.184191 7.959297 6.768104 7.074466 8.421127 6 7 8 9 10 6 C 0.000000 7 O 1.364513 0.000000 8 C 4.261897 5.625888 0.000000 9 C 5.264945 6.602229 1.355078 0.000000 10 N 5.486312 6.724775 2.484983 1.402295 0.000000 11 C 6.784932 8.018744 3.484180 2.162214 1.298622 12 N 7.458141 8.767163 3.560517 2.259196 2.256820 13 C 6.678221 8.030772 2.491100 1.488908 2.356275 14 C 7.729570 8.860418 4.889001 3.613377 2.469863 15 O 7.285758 8.650251 3.031138 2.471722 3.548943 16 C 8.904998 10.217339 4.922005 3.674448 3.654645 17 H 2.157827 2.687626 4.604186 5.894319 6.569411 18 H 3.386290 4.555109 2.648203 4.000468 5.042210 19 H 3.394065 4.501932 2.751824 2.831492 2.352449 20 H 2.142599 2.561324 4.673117 5.185094 4.836755 21 H 1.920197 0.963228 6.043402 7.135274 7.406460 22 H 4.808848 6.156884 1.087341 2.053552 3.392146 23 H 8.420482 9.549191 5.497316 4.209129 3.187125 24 H 8.420484 9.549193 5.497318 4.209129 3.187126 25 H 7.294588 8.324660 5.057566 3.931450 2.579694 26 H 9.389796 10.677840 5.530864 4.266505 4.079398 27 H 9.212544 10.557378 5.039343 3.958560 4.291699 28 H 9.389797 10.677841 5.530865 4.266506 4.079398 11 12 13 14 15 11 C 0.000000 12 N 1.391923 0.000000 13 C 2.260537 1.403743 0.000000 14 C 1.489650 2.514104 3.682279 0.000000 15 O 3.436008 2.332242 1.216758 4.795514 0.000000 16 C 2.559464 1.450890 2.517004 3.073270 2.924990 17 H 7.814840 8.147847 7.070008 9.001316 7.334095 18 H 6.125673 6.139265 4.902900 7.497703 4.975623 19 H 3.596151 4.577312 4.287266 4.360471 5.294444 20 H 6.055173 7.062372 6.672513 6.635285 7.568472 21 H 8.705074 9.353626 8.509780 9.632327 9.020317 22 H 4.189681 3.919514 2.605164 5.660087 2.673689 23 H 2.143829 2.837907 4.087712 1.094666 5.104725 24 H 2.143830 2.837906 4.087712 1.094666 5.104724 25 H 2.110938 3.393530 4.363620 1.088618 5.546912 26 H 2.918208 2.110797 3.233514 3.102381 3.667887 27 H 3.389278 2.053371 2.550670 4.119670 2.465523 28 H 2.918207 2.110797 3.233516 3.102379 3.667889 16 17 18 19 20 16 C 0.000000 17 H 9.526078 0.000000 18 H 7.417188 2.463678 0.000000 19 H 5.999909 4.959657 4.292988 0.000000 20 H 8.486864 4.290123 4.948832 2.486982 0.000000 21 H 10.795737 2.310733 4.550578 5.278504 3.505790 22 H 5.120138 4.660791 2.333217 3.818375 5.563556 23 H 3.063403 9.659605 8.103944 5.085213 7.329873 24 H 3.063401 9.659607 8.103945 5.085216 7.329876 25 H 4.134322 8.776902 7.544922 3.906115 5.960667 26 H 1.093000 10.095265 8.042632 6.394425 8.856235 27 H 1.090217 9.591372 7.335234 6.564574 9.033086 28 H 1.092999 10.095266 8.042633 6.394425 8.856234 21 22 23 24 25 21 H 0.000000 22 H 6.428074 0.000000 23 H 10.316307 6.202514 0.000000 24 H 10.316309 6.202515 1.764532 0.000000 25 H 9.153836 5.964394 1.777922 1.777922 0.000000 26 H 11.286429 5.782137 2.703369 3.233021 4.155736 27 H 11.057305 5.002020 4.113870 4.113867 5.156349 28 H 11.286430 5.782139 3.233021 2.703364 4.155733 26 27 28 26 H 0.000000 27 H 1.776623 0.000000 28 H 1.781909 1.776624 0.000000 Stoichiometry C12H12N2O2 Framework group C1[X(C12H12N2O2)] Deg. of freedom 78 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 3.867626 -1.029152 0.000000 2 6 0 2.546839 -1.455876 0.000000 3 6 0 1.476887 -0.541415 0.000000 4 6 0 1.790055 0.836168 0.000000 5 6 0 3.104758 1.268483 0.000000 6 6 0 4.150242 0.338806 0.000000 7 8 0 5.424185 0.827646 0.000000 8 6 0 0.124732 -1.060850 0.000000 9 6 0 -1.061725 -0.406207 0.000000 10 7 0 -1.298956 0.975876 0.000000 11 6 0 -2.589071 1.124278 0.000000 12 7 0 -3.296438 -0.074505 0.000000 13 6 0 -2.365537 -1.125180 0.000000 14 6 0 -3.288372 2.439586 0.000000 15 8 0 -2.636411 -2.311404 0.000000 16 6 0 -4.733743 -0.272589 0.000000 17 1 0 4.676462 -1.753874 0.000000 18 1 0 2.334848 -2.519743 0.000000 19 1 0 0.981280 1.554272 0.000000 20 1 0 3.345918 2.324705 0.000000 21 1 0 6.055556 0.100199 0.000000 22 1 0 0.032047 -2.144234 0.000000 23 1 0 -3.927238 2.547977 0.882267 24 1 0 -3.927241 2.547976 -0.882265 25 1 0 -2.544868 3.234753 -0.000002 26 1 0 -5.195490 0.160580 0.890956 27 1 0 -4.906363 -1.349053 -0.000001 28 1 0 -5.195491 0.160583 -0.890953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4484708 0.2341704 0.2020922 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\6-311+G(d,p)\C12H12N2O2\SCAN-USER-1\29 -Oct-2009\0\\# opt freq b3lyp/6-311+g(d,p) geom=connectivity\\As Jaspe r\\0,1\C,3.867626,-1.029152,0.0000000175\C,2.546839,-1.455876,0.000000 0175\C,1.476887,-0.541415,0.0000000175\C,1.790055,0.836168,0.000000017 5\C,3.104758,1.268483,0.0000000175\C,4.150242,0.338806,0.0000000175\O, 5.424185,0.827646,0.0000000175\C,0.124732,-1.06085,0.0000000175\C,-1.0 61725,-0.406207,0.0000000175\N,-1.298956,0.975876,0.0000000175\C,-2.58 9071,1.124278,0.0000000175\N,-3.296438,-0.074505,0.0000000175\C,-2.365 537,-1.12518,0.0000000175\C,-3.288372,2.439586,0.0000000175\O,-2.63641 1,-2.311404,0.0000000175\C,-4.733743,-0.272589,0.0000000175\H,4.676462 ,-1.753874,0.0000000175\H,2.334848,-2.519743,0.0000000175\H,0.98128,1. 554272,0.0000000175\H,3.345918,2.324705,0.0000000175\H,6.055556,0.1001 99,0.0000000175\H,0.032047,-2.144234,0.0000000175\H,-3.927238,2.547977 ,0.882267\H,-3.927241,2.547976,-0.882265\H,-2.544868,3.234753,-0.00000 2\H,-5.19549,0.16058,0.890956\H,-4.906363,-1.349053,-0.000001\H,-5.195 491,0.160583,-0.890953\\Version=EM64L-G09RevA.02\State=1-A\HF=-724.667 4986\RMSD=3.947e-09\RMSF=3.901e-05\Dipole=-0.1360481,0.6149328,0.\Quad rupole=15.9646141,-7.8772515,-8.0873626,-15.8319961,0.0000007,-0.00000 12\PG=C01 [X(C12H12N2O2)]\\@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 32 minutes 33.1 seconds. File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 29 16:46:50 2009. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------- As Jasper --------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,3.867626,-1.029152,0.0000000175 C,0,2.546839,-1.455876,0.0000000175 C,0,1.476887,-0.541415,0.0000000175 C,0,1.790055,0.836168,0.0000000175 C,0,3.104758,1.268483,0.0000000175 C,0,4.150242,0.338806,0.0000000175 O,0,5.424185,0.827646,0.0000000175 C,0,0.124732,-1.06085,0.0000000175 C,0,-1.061725,-0.406207,0.0000000175 N,0,-1.298956,0.975876,0.0000000175 C,0,-2.589071,1.124278,0.0000000175 N,0,-3.296438,-0.074505,0.0000000175 C,0,-2.365537,-1.12518,0.0000000175 C,0,-3.288372,2.439586,0.0000000175 O,0,-2.636411,-2.311404,0.0000000175 C,0,-4.733743,-0.272589,0.0000000175 H,0,4.676462,-1.753874,0.0000000175 H,0,2.334848,-2.519743,0.0000000175 H,0,0.98128,1.554272,0.0000000175 H,0,3.345918,2.324705,0.0000000175 H,0,6.055556,0.100199,0.0000000175 H,0,0.032047,-2.144234,0.0000000175 H,0,-3.927238,2.547977,0.882267 H,0,-3.927241,2.547976,-0.882265 H,0,-2.544868,3.234753,-0.000002 H,0,-5.19549,0.16058,0.890956 H,0,-4.906363,-1.349053,-0.000001 H,0,-5.195491,0.160583,-0.890953 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4075 calculate D2E/DX2 analytically ! ! R5 R(2,18) 1.0848 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4127 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4485 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.384 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.0816 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.399 calculate D2E/DX2 analytically ! ! R11 R(5,20) 1.0834 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3645 calculate D2E/DX2 analytically ! ! R13 R(7,21) 0.9632 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3551 calculate D2E/DX2 analytically ! ! R15 R(8,22) 1.0873 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.4023 calculate D2E/DX2 analytically ! ! R17 R(9,13) 1.4889 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.2986 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3919 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.4896 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4037 calculate D2E/DX2 analytically ! ! R22 R(12,16) 1.4509 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.2168 calculate D2E/DX2 analytically ! ! R24 R(14,23) 1.0947 calculate D2E/DX2 analytically ! ! R25 R(14,24) 1.0947 calculate D2E/DX2 analytically ! ! R26 R(14,25) 1.0886 calculate D2E/DX2 analytically ! ! R27 R(16,26) 1.093 calculate D2E/DX2 analytically ! ! R28 R(16,27) 1.0902 calculate D2E/DX2 analytically ! ! R29 R(16,28) 1.093 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.5777 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.2347 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 120.1876 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5756 calculate D2E/DX2 analytically ! ! A5 A(1,2,18) 119.1742 calculate D2E/DX2 analytically ! ! A6 A(3,2,18) 119.2503 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.7122 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.4659 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 123.8219 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.0099 calculate D2E/DX2 analytically ! ! A11 A(3,4,19) 118.7941 calculate D2E/DX2 analytically ! ! A12 A(5,4,19) 120.196 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.153 calculate D2E/DX2 analytically ! ! A14 A(4,5,20) 121.0639 calculate D2E/DX2 analytically ! ! A15 A(6,5,20) 118.783 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9716 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 122.6658 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 117.3626 calculate D2E/DX2 analytically ! ! A19 A(6,7,21) 109.9627 calculate D2E/DX2 analytically ! ! A20 A(3,8,9) 130.0973 calculate D2E/DX2 analytically ! ! A21 A(3,8,22) 115.9043 calculate D2E/DX2 analytically ! ! A22 A(9,8,22) 113.9985 calculate D2E/DX2 analytically ! ! A23 A(8,9,10) 128.628 calculate D2E/DX2 analytically ! ! A24 A(8,9,13) 122.2377 calculate D2E/DX2 analytically ! ! A25 A(10,9,13) 109.1343 calculate D2E/DX2 analytically ! ! A26 A(9,10,11) 106.3017 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 113.9817 calculate D2E/DX2 analytically ! ! A28 A(10,11,14) 124.5598 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 121.4584 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 107.9153 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 128.3905 calculate D2E/DX2 analytically ! ! A32 A(13,12,16) 123.6942 calculate D2E/DX2 analytically ! ! A33 A(9,13,12) 102.667 calculate D2E/DX2 analytically ! ! A34 A(9,13,15) 131.737 calculate D2E/DX2 analytically ! ! A35 A(12,13,15) 125.596 calculate D2E/DX2 analytically ! ! A36 A(11,14,23) 111.1863 calculate D2E/DX2 analytically ! ! A37 A(11,14,24) 111.1864 calculate D2E/DX2 analytically ! ! A38 A(11,14,25) 108.9251 calculate D2E/DX2 analytically ! ! A39 A(23,14,24) 107.4077 calculate D2E/DX2 analytically ! ! A40 A(23,14,25) 109.0428 calculate D2E/DX2 analytically ! ! A41 A(24,14,25) 109.0428 calculate D2E/DX2 analytically ! ! A42 A(12,16,26) 111.3704 calculate D2E/DX2 analytically ! ! A43 A(12,16,27) 106.9572 calculate D2E/DX2 analytically ! ! A44 A(12,16,28) 111.3705 calculate D2E/DX2 analytically ! ! A45 A(26,16,27) 108.9306 calculate D2E/DX2 analytically ! ! A46 A(26,16,28) 109.2037 calculate D2E/DX2 analytically ! ! A47 A(27,16,28) 108.9307 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) 180.0 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,18) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(18,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(18,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,19) 180.0 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,19) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,22) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,22) 180.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,20) 180.0 calculate D2E/DX2 analytically ! ! D23 D(19,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(19,4,5,20) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(20,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(20,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,21) 0.0 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,21) 180.0 calculate D2E/DX2 analytically ! ! D31 D(3,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D32 D(3,8,9,13) 180.0 calculate D2E/DX2 analytically ! ! D33 D(22,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D34 D(22,8,9,13) 0.0 calculate D2E/DX2 analytically ! ! D35 D(8,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D36 D(13,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D37 D(8,9,13,12) 180.0 calculate D2E/DX2 analytically ! ! D38 D(8,9,13,15) 0.0 calculate D2E/DX2 analytically ! ! D39 D(10,9,13,12) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,9,13,15) 180.0 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,14) 180.0 calculate D2E/DX2 analytically ! ! D43 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D44 D(10,11,12,16) 180.0 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D46 D(14,11,12,16) 0.0 calculate D2E/DX2 analytically ! ! D47 D(10,11,14,23) -120.1865 calculate D2E/DX2 analytically ! ! D48 D(10,11,14,24) 120.1867 calculate D2E/DX2 analytically ! ! D49 D(10,11,14,25) 0.0001 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,23) 59.8135 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,24) -59.8133 calculate D2E/DX2 analytically ! ! D52 D(12,11,14,25) -179.9999 calculate D2E/DX2 analytically ! ! D53 D(11,12,13,9) 0.0 calculate D2E/DX2 analytically ! ! D54 D(11,12,13,15) 180.0 calculate D2E/DX2 analytically ! ! D55 D(16,12,13,9) 180.0 calculate D2E/DX2 analytically ! ! D56 D(16,12,13,15) 0.0 calculate D2E/DX2 analytically ! ! D57 D(11,12,16,26) -61.0843 calculate D2E/DX2 analytically ! ! D58 D(11,12,16,27) 179.9999 calculate D2E/DX2 analytically ! ! D59 D(11,12,16,28) 61.084 calculate D2E/DX2 analytically ! ! D60 D(13,12,16,26) 118.9157 calculate D2E/DX2 analytically ! ! D61 D(13,12,16,27) -0.0001 calculate D2E/DX2 analytically ! ! D62 D(13,12,16,28) -118.916 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 3.867626 -1.029152 0.000000 2 6 0 2.546839 -1.455876 0.000000 3 6 0 1.476887 -0.541415 0.000000 4 6 0 1.790055 0.836168 0.000000 5 6 0 3.104758 1.268483 0.000000 6 6 0 4.150242 0.338806 0.000000 7 8 0 5.424185 0.827646 0.000000 8 6 0 0.124732 -1.060850 0.000000 9 6 0 -1.061725 -0.406207 0.000000 10 7 0 -1.298956 0.975876 0.000000 11 6 0 -2.589071 1.124278 0.000000 12 7 0 -3.296438 -0.074505 0.000000 13 6 0 -2.365537 -1.125180 0.000000 14 6 0 -3.288372 2.439586 0.000000 15 8 0 -2.636411 -2.311404 0.000000 16 6 0 -4.733743 -0.272589 0.000000 17 1 0 4.676462 -1.753874 0.000000 18 1 0 2.334848 -2.519743 0.000000 19 1 0 0.981280 1.554272 0.000000 20 1 0 3.345918 2.324705 0.000000 21 1 0 6.055556 0.100199 0.000000 22 1 0 0.032047 -2.144234 0.000000 23 1 0 -3.927238 2.547977 0.882267 24 1 0 -3.927241 2.547976 -0.882265 25 1 0 -2.544868 3.234753 -0.000002 26 1 0 -5.195490 0.160580 0.890956 27 1 0 -4.906363 -1.349053 -0.000001 28 1 0 -5.195491 0.160583 -0.890953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388010 0.000000 3 C 2.439984 1.407493 0.000000 4 C 2.792082 2.413750 1.412731 0.000000 5 C 2.420970 2.780900 2.434275 1.383958 0.000000 6 C 1.396847 2.406613 2.814537 2.412022 1.399048 7 O 2.422927 3.673363 4.177977 3.634140 2.360949 8 C 3.743028 2.454108 1.448494 2.524278 3.782373 9 C 4.968557 3.758130 2.542210 3.110650 4.490453 10 N 5.541995 4.550116 3.163460 3.092169 4.413425 11 C 6.806335 5.747588 4.393922 4.388593 5.695655 12 N 7.227390 6.004338 4.796106 5.167372 6.540560 13 C 6.233903 4.923494 3.886516 4.595196 5.971076 14 C 7.952386 7.016004 5.620859 5.325539 6.499507 15 O 6.629228 5.253381 4.477955 5.431465 6.765842 16 C 8.634578 7.376113 6.216445 6.617347 7.988554 17 H 1.086019 2.150371 3.421599 3.878100 3.406596 18 H 2.138053 1.084783 2.156358 3.399844 3.865672 19 H 3.873638 3.392929 2.153493 1.081568 2.142623 20 H 3.394192 3.864107 3.421684 2.153242 1.083403 21 H 2.462209 3.838289 4.623405 4.328527 3.173657 22 H 3.994380 2.607300 2.157914 3.460258 4.592188 23 H 8.621726 7.663087 6.287074 6.032920 7.201699 24 H 8.621728 7.663089 6.287076 6.032922 7.201701 25 H 7.700712 6.922968 5.516698 4.954268 5.982014 26 H 9.184189 7.959296 6.768103 7.074465 8.421126 27 H 8.779819 7.453967 6.434140 7.043948 8.427903 28 H 9.184191 7.959297 6.768104 7.074466 8.421127 6 7 8 9 10 6 C 0.000000 7 O 1.364513 0.000000 8 C 4.261897 5.625888 0.000000 9 C 5.264945 6.602229 1.355078 0.000000 10 N 5.486312 6.724775 2.484983 1.402295 0.000000 11 C 6.784932 8.018744 3.484180 2.162214 1.298622 12 N 7.458141 8.767163 3.560517 2.259196 2.256820 13 C 6.678221 8.030772 2.491100 1.488908 2.356275 14 C 7.729570 8.860418 4.889001 3.613377 2.469863 15 O 7.285758 8.650251 3.031138 2.471722 3.548943 16 C 8.904998 10.217339 4.922005 3.674448 3.654645 17 H 2.157827 2.687626 4.604186 5.894319 6.569411 18 H 3.386290 4.555109 2.648203 4.000468 5.042210 19 H 3.394065 4.501932 2.751824 2.831492 2.352449 20 H 2.142599 2.561324 4.673117 5.185094 4.836755 21 H 1.920197 0.963228 6.043402 7.135274 7.406460 22 H 4.808848 6.156884 1.087341 2.053552 3.392146 23 H 8.420482 9.549191 5.497316 4.209129 3.187125 24 H 8.420484 9.549193 5.497318 4.209129 3.187126 25 H 7.294588 8.324660 5.057566 3.931450 2.579694 26 H 9.389796 10.677840 5.530864 4.266505 4.079398 27 H 9.212544 10.557378 5.039343 3.958560 4.291699 28 H 9.389797 10.677841 5.530865 4.266506 4.079398 11 12 13 14 15 11 C 0.000000 12 N 1.391923 0.000000 13 C 2.260537 1.403743 0.000000 14 C 1.489650 2.514104 3.682279 0.000000 15 O 3.436008 2.332242 1.216758 4.795514 0.000000 16 C 2.559464 1.450890 2.517004 3.073270 2.924990 17 H 7.814840 8.147847 7.070008 9.001316 7.334095 18 H 6.125673 6.139265 4.902900 7.497703 4.975623 19 H 3.596151 4.577312 4.287266 4.360471 5.294444 20 H 6.055173 7.062372 6.672513 6.635285 7.568472 21 H 8.705074 9.353626 8.509780 9.632327 9.020317 22 H 4.189681 3.919514 2.605164 5.660087 2.673689 23 H 2.143829 2.837907 4.087712 1.094666 5.104725 24 H 2.143830 2.837906 4.087712 1.094666 5.104724 25 H 2.110938 3.393530 4.363620 1.088618 5.546912 26 H 2.918208 2.110797 3.233514 3.102381 3.667887 27 H 3.389278 2.053371 2.550670 4.119670 2.465523 28 H 2.918207 2.110797 3.233516 3.102379 3.667889 16 17 18 19 20 16 C 0.000000 17 H 9.526078 0.000000 18 H 7.417188 2.463678 0.000000 19 H 5.999909 4.959657 4.292988 0.000000 20 H 8.486864 4.290123 4.948832 2.486982 0.000000 21 H 10.795737 2.310733 4.550578 5.278504 3.505790 22 H 5.120138 4.660791 2.333217 3.818375 5.563556 23 H 3.063403 9.659605 8.103944 5.085213 7.329873 24 H 3.063401 9.659607 8.103945 5.085216 7.329876 25 H 4.134322 8.776902 7.544922 3.906115 5.960667 26 H 1.093000 10.095265 8.042632 6.394425 8.856235 27 H 1.090217 9.591372 7.335234 6.564574 9.033086 28 H 1.092999 10.095266 8.042633 6.394425 8.856234 21 22 23 24 25 21 H 0.000000 22 H 6.428074 0.000000 23 H 10.316307 6.202514 0.000000 24 H 10.316309 6.202515 1.764532 0.000000 25 H 9.153836 5.964394 1.777922 1.777922 0.000000 26 H 11.286429 5.782137 2.703369 3.233021 4.155736 27 H 11.057305 5.002020 4.113870 4.113867 5.156349 28 H 11.286430 5.782139 3.233021 2.703364 4.155733 26 27 28 26 H 0.000000 27 H 1.776623 0.000000 28 H 1.781909 1.776624 0.000000 Stoichiometry C12H12N2O2 Framework group C1[X(C12H12N2O2)] Deg. of freedom 78 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 3.867626 -1.029152 0.000000 2 6 0 2.546839 -1.455876 0.000000 3 6 0 1.476887 -0.541415 0.000000 4 6 0 1.790055 0.836168 0.000000 5 6 0 3.104758 1.268483 0.000000 6 6 0 4.150242 0.338806 0.000000 7 8 0 5.424185 0.827646 0.000000 8 6 0 0.124732 -1.060850 0.000000 9 6 0 -1.061725 -0.406207 0.000000 10 7 0 -1.298956 0.975876 0.000000 11 6 0 -2.589071 1.124278 0.000000 12 7 0 -3.296438 -0.074505 0.000000 13 6 0 -2.365537 -1.125180 0.000000 14 6 0 -3.288372 2.439586 0.000000 15 8 0 -2.636411 -2.311404 0.000000 16 6 0 -4.733743 -0.272589 0.000000 17 1 0 4.676462 -1.753874 0.000000 18 1 0 2.334848 -2.519743 0.000000 19 1 0 0.981280 1.554272 0.000000 20 1 0 3.345918 2.324705 0.000000 21 1 0 6.055556 0.100199 0.000000 22 1 0 0.032047 -2.144234 0.000000 23 1 0 -3.927238 2.547977 0.882267 24 1 0 -3.927241 2.547976 -0.882265 25 1 0 -2.544868 3.234753 -0.000002 26 1 0 -5.195490 0.160580 0.890956 27 1 0 -4.906363 -1.349053 -0.000001 28 1 0 -5.195491 0.160583 -0.890953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4484708 0.2341704 0.2020922 Standard basis: 6-311+G(d,p) (5D, 7F) There are 424 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 424 basis functions, 672 primitive gaussians, 440 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1004.6310997904 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 424 RedAO= T NBF= 424 NBsUse= 421 1.00D-06 NBFU= 421 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -724.667498575 A.U. after 1 cycles Convg = 0.9586D-08 -V/T = 2.0041 Range of M.O.s used for correlation: 1 421 NBasis= 424 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 421 NOA= 57 NOB= 57 NVA= 364 NVB= 364 **** Warning!!: The largest alpha MO coefficient is 0.10161663D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=5. 84 vectors produced by pass 0 Test12= 2.38D-14 1.15D-09 XBig12= 6.29D+02 2.20D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.38D-14 1.15D-09 XBig12= 1.00D+02 1.34D+00. 84 vectors produced by pass 2 Test12= 2.38D-14 1.15D-09 XBig12= 1.20D+00 1.75D-01. 84 vectors produced by pass 3 Test12= 2.38D-14 1.15D-09 XBig12= 7.29D-03 1.39D-02. 84 vectors produced by pass 4 Test12= 2.38D-14 1.15D-09 XBig12= 2.48D-05 4.89D-04. 80 vectors produced by pass 5 Test12= 2.38D-14 1.15D-09 XBig12= 3.64D-08 1.64D-05. 34 vectors produced by pass 6 Test12= 2.38D-14 1.15D-09 XBig12= 3.87D-11 5.26D-07. 23 vectors produced by pass 7 Test12= 2.38D-14 1.15D-09 XBig12= 2.06D-12 1.44D-07. 19 vectors produced by pass 8 Test12= 2.38D-14 1.15D-09 XBig12= 4.49D-14 2.15D-08. 7 vectors produced by pass 9 Test12= 2.38D-14 1.15D-09 XBig12= 3.55D-16 2.07D-09. 4 vectors produced by pass 10 Test12= 2.38D-14 1.15D-09 XBig12= 4.01D-16 1.90D-09. 1 vectors produced by pass 11 Test12= 2.38D-14 1.15D-09 XBig12= 1.49D-16 1.21D-09. Inverted reduced A of dimension 588 with in-core refinement. Isotropic polarizability for W= 0.000000 193.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17032 -19.10145 -14.36470 -14.30257 -10.27590 Alpha occ. eigenvalues -- -10.26029 -10.25137 -10.21904 -10.20488 -10.19378 Alpha occ. eigenvalues -- -10.19260 -10.19097 -10.18977 -10.18685 -10.18115 Alpha occ. eigenvalues -- -10.17926 -1.08169 -1.05729 -1.00235 -0.90126 Alpha occ. eigenvalues -- -0.86974 -0.80428 -0.77486 -0.76328 -0.73216 Alpha occ. eigenvalues -- -0.72684 -0.65755 -0.63473 -0.61520 -0.57703 Alpha occ. eigenvalues -- -0.56900 -0.55603 -0.52177 -0.49364 -0.49229 Alpha occ. eigenvalues -- -0.47149 -0.45932 -0.44907 -0.43941 -0.43863 Alpha occ. eigenvalues -- -0.43402 -0.42768 -0.42325 -0.41843 -0.41362 Alpha occ. eigenvalues -- -0.40645 -0.38683 -0.38289 -0.36693 -0.35014 Alpha occ. eigenvalues -- -0.35003 -0.30987 -0.30319 -0.26883 -0.25853 Alpha occ. eigenvalues -- -0.25723 -0.21161 Alpha virt. eigenvalues -- -0.08047 -0.02372 -0.00993 -0.00654 0.00618 Alpha virt. eigenvalues -- 0.01473 0.01930 0.02756 0.02789 0.03248 Alpha virt. eigenvalues -- 0.03360 0.04514 0.05249 0.05908 0.05985 Alpha virt. eigenvalues -- 0.06700 0.06875 0.07372 0.07456 0.08400 Alpha virt. eigenvalues -- 0.08730 0.09111 0.10053 0.10406 0.10455 Alpha virt. eigenvalues -- 0.10545 0.11885 0.12113 0.12418 0.12827 Alpha virt. eigenvalues -- 0.13605 0.13866 0.14346 0.14632 0.15666 Alpha virt. eigenvalues -- 0.15872 0.16097 0.16566 0.17134 0.17511 Alpha virt. eigenvalues -- 0.17898 0.17912 0.18404 0.18485 0.19055 Alpha virt. eigenvalues -- 0.19670 0.19937 0.20180 0.20282 0.20921 Alpha virt. eigenvalues -- 0.20932 0.21645 0.22208 0.22435 0.23113 Alpha virt. eigenvalues -- 0.23288 0.23985 0.24432 0.24481 0.24857 Alpha virt. eigenvalues -- 0.25830 0.26039 0.26217 0.26271 0.26765 Alpha virt. eigenvalues -- 0.27458 0.28376 0.28875 0.28982 0.29378 Alpha virt. eigenvalues -- 0.29585 0.30559 0.31097 0.31419 0.31715 Alpha virt. eigenvalues -- 0.32655 0.33277 0.34495 0.34834 0.35291 Alpha virt. eigenvalues -- 0.36057 0.36448 0.37266 0.38100 0.38672 Alpha virt. eigenvalues -- 0.39293 0.41228 0.42442 0.42719 0.43337 Alpha virt. eigenvalues -- 0.43466 0.44769 0.44795 0.46095 0.48455 Alpha virt. eigenvalues -- 0.48869 0.50455 0.51997 0.52832 0.52875 Alpha virt. eigenvalues -- 0.53789 0.54876 0.55319 0.55967 0.56998 Alpha virt. eigenvalues -- 0.57018 0.57320 0.57928 0.58067 0.59622 Alpha virt. eigenvalues -- 0.59946 0.60257 0.61213 0.61835 0.62967 Alpha virt. eigenvalues -- 0.63926 0.64017 0.64858 0.66039 0.66639 Alpha virt. eigenvalues -- 0.67746 0.68896 0.68929 0.70209 0.70716 Alpha virt. eigenvalues -- 0.71197 0.71686 0.73453 0.74083 0.74317 Alpha virt. eigenvalues -- 0.74583 0.76547 0.77325 0.79068 0.80407 Alpha virt. eigenvalues -- 0.82591 0.85200 0.85406 0.85993 0.86453 Alpha virt. eigenvalues -- 0.87137 0.88455 0.89114 0.91151 0.91248 Alpha virt. eigenvalues -- 0.93445 0.93951 0.94737 0.96744 0.96901 Alpha virt. eigenvalues -- 0.97941 0.98151 0.99838 0.99887 1.02999 Alpha virt. eigenvalues -- 1.03720 1.03960 1.04486 1.06274 1.06314 Alpha virt. eigenvalues -- 1.07097 1.08270 1.08916 1.09010 1.09360 Alpha virt. eigenvalues -- 1.12696 1.13385 1.13648 1.16181 1.16320 Alpha virt. eigenvalues -- 1.20445 1.20563 1.23264 1.23874 1.23955 Alpha virt. eigenvalues -- 1.26095 1.27203 1.30539 1.31355 1.32392 Alpha virt. eigenvalues -- 1.37677 1.39823 1.42344 1.42988 1.43021 Alpha virt. eigenvalues -- 1.43519 1.44409 1.45614 1.47059 1.48305 Alpha virt. eigenvalues -- 1.49929 1.50975 1.53529 1.54100 1.54942 Alpha virt. eigenvalues -- 1.54983 1.55841 1.56127 1.58372 1.59090 Alpha virt. eigenvalues -- 1.60015 1.61407 1.61679 1.62080 1.64614 Alpha virt. eigenvalues -- 1.66609 1.67396 1.69026 1.69432 1.71016 Alpha virt. eigenvalues -- 1.71115 1.73064 1.73083 1.76186 1.76941 Alpha virt. eigenvalues -- 1.78737 1.79898 1.81422 1.81960 1.84316 Alpha virt. eigenvalues -- 1.85747 1.87165 1.88493 1.91711 1.92254 Alpha virt. eigenvalues -- 1.93851 1.95955 1.96606 1.97476 1.99023 Alpha virt. eigenvalues -- 1.99517 2.01188 2.03641 2.04009 2.05004 Alpha virt. eigenvalues -- 2.05020 2.06675 2.06937 2.08679 2.09564 Alpha virt. eigenvalues -- 2.11094 2.13925 2.15520 2.17086 2.19140 Alpha virt. eigenvalues -- 2.21809 2.24167 2.28789 2.29217 2.34363 Alpha virt. eigenvalues -- 2.34620 2.37432 2.40264 2.41091 2.42176 Alpha virt. eigenvalues -- 2.44449 2.46128 2.46416 2.47643 2.48679 Alpha virt. eigenvalues -- 2.49504 2.52157 2.53979 2.56406 2.57420 Alpha virt. eigenvalues -- 2.57963 2.60248 2.60784 2.62482 2.63196 Alpha virt. eigenvalues -- 2.64545 2.66911 2.67794 2.68937 2.69215 Alpha virt. eigenvalues -- 2.70471 2.72933 2.73581 2.73772 2.75385 Alpha virt. eigenvalues -- 2.76097 2.78179 2.79122 2.79589 2.83197 Alpha virt. eigenvalues -- 2.83200 2.87448 2.88030 2.89164 2.90480 Alpha virt. eigenvalues -- 2.90749 2.91400 2.93689 2.94223 2.95260 Alpha virt. eigenvalues -- 2.95859 2.99693 3.05261 3.06821 3.08247 Alpha virt. eigenvalues -- 3.08707 3.10442 3.12801 3.16955 3.19293 Alpha virt. eigenvalues -- 3.26017 3.29188 3.32008 3.32934 3.37682 Alpha virt. eigenvalues -- 3.41546 3.45241 3.49295 3.51335 3.54263 Alpha virt. eigenvalues -- 3.56251 3.58981 3.62131 3.65164 3.69869 Alpha virt. eigenvalues -- 3.72330 3.73078 3.76439 3.76894 3.85288 Alpha virt. eigenvalues -- 3.87647 3.89306 3.93573 3.95592 3.98338 Alpha virt. eigenvalues -- 3.99924 4.11128 4.13565 4.15771 4.17167 Alpha virt. eigenvalues -- 4.22803 4.44171 4.59690 4.83875 4.87010 Alpha virt. eigenvalues -- 4.95808 4.98198 5.07247 5.21992 5.33253 Alpha virt. eigenvalues -- 5.42625 5.74575 5.80397 23.58169 23.77951 Alpha virt. eigenvalues -- 23.87134 23.90076 23.93012 23.93549 23.94539 Alpha virt. eigenvalues -- 23.96398 24.02127 24.10905 24.18059 24.19279 Alpha virt. eigenvalues -- 35.52975 35.70989 49.91757 50.07105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.093669 0.726949 -0.616034 -0.547228 -0.623265 0.063480 2 C 0.726949 8.110584 0.765238 -2.375091 0.960409 -0.127288 3 C -0.616034 0.765238 8.219490 -0.381638 -0.173345 -0.432673 4 C -0.547228 -2.375091 -0.381638 8.741481 -0.708747 -0.134524 5 C -0.623265 0.960409 -0.173345 -0.708747 7.139006 0.777998 6 C 0.063480 -0.127288 -0.432673 -0.134524 0.777998 6.315621 7 O -0.025769 -0.002254 0.003073 -0.006279 -0.233252 0.294970 8 C -0.151720 -1.475551 0.074164 1.315246 -0.694333 -0.207477 9 C -0.069007 -0.793296 -0.727196 0.881108 -0.378375 -0.076778 10 N 0.005223 0.067618 0.148048 -0.043403 -0.008130 -0.010086 11 C 0.051142 0.141959 -0.114798 -0.395051 -0.053308 -0.024698 12 N -0.001695 -0.003896 -0.072533 0.012151 0.008737 0.000111 13 C -0.084864 -0.243892 -1.558432 -0.090398 0.017758 -0.032886 14 C 0.005125 0.013322 -0.106890 -0.068968 -0.004803 -0.001979 15 O 0.001366 0.012301 -0.002052 -0.003357 -0.000622 0.000042 16 C -0.001129 -0.002373 -0.002321 0.001192 0.004271 0.000100 17 H 0.444495 -0.012650 0.066485 0.001180 -0.047543 -0.118968 18 H -0.027446 0.303888 -0.063168 0.006977 -0.018385 0.024708 19 H -0.005091 -0.023500 -0.007630 0.410090 -0.125500 -0.016650 20 H -0.018557 -0.023838 0.007301 -0.014466 0.405887 -0.007877 21 H -0.128086 -0.016384 0.000865 0.011199 0.064788 0.076648 22 H 0.034106 0.102346 -0.084953 -0.077175 -0.000422 -0.003520 23 H 0.000001 0.000059 0.000315 -0.000361 0.000034 -0.000002 24 H 0.000001 0.000059 0.000315 -0.000361 0.000034 -0.000002 25 H -0.000006 -0.000251 -0.001104 0.000399 -0.000164 -0.000012 26 H 0.000005 0.000074 -0.000223 -0.000061 -0.000023 -0.000001 27 H -0.000010 -0.000263 0.001150 0.000074 -0.000004 -0.000001 28 H 0.000005 0.000074 -0.000223 -0.000061 -0.000023 -0.000001 7 8 9 10 11 12 1 C -0.025769 -0.151720 -0.069007 0.005223 0.051142 -0.001695 2 C -0.002254 -1.475551 -0.793296 0.067618 0.141959 -0.003896 3 C 0.003073 0.074164 -0.727196 0.148048 -0.114798 -0.072533 4 C -0.006279 1.315246 0.881108 -0.043403 -0.395051 0.012151 5 C -0.233252 -0.694333 -0.378375 -0.008130 -0.053308 0.008737 6 C 0.294970 -0.207477 -0.076778 -0.010086 -0.024698 0.000111 7 O 7.981899 0.005953 0.000923 0.000104 0.000207 0.000004 8 C 0.005953 6.452746 2.047077 -0.151374 -0.269988 -0.102838 9 C 0.000923 2.047077 9.642770 0.354064 -0.320568 -0.610641 10 N 0.000104 -0.151374 0.354064 6.836356 0.289213 -0.058117 11 C 0.000207 -0.269988 -0.320568 0.289213 6.743608 0.202941 12 N 0.000004 -0.102838 -0.610641 -0.058117 0.202941 7.371148 13 C 0.000251 -1.180710 -2.725130 0.026834 0.072260 0.444952 14 C 0.000016 -0.135012 -0.835736 -0.365203 -0.332535 -0.248554 15 O 0.000000 -0.001920 0.057604 -0.006006 0.046867 -0.104233 16 C 0.000000 -0.088103 -0.244236 -0.000878 -0.124272 0.447655 17 H -0.008461 0.009672 0.005292 -0.000033 0.000029 0.000002 18 H -0.000540 0.062261 0.038697 -0.000376 0.000047 0.000029 19 H -0.000419 0.021778 0.078594 -0.000727 -0.007606 0.001082 20 H -0.006209 0.006267 0.005832 0.000057 -0.000553 0.000005 21 H 0.239749 -0.000920 0.000363 -0.000005 0.000002 0.000000 22 H 0.000002 0.354006 -0.057867 0.006207 0.007826 0.002936 23 H 0.000000 -0.000857 -0.000412 0.011594 -0.003903 -0.006376 24 H 0.000000 -0.000857 -0.000412 0.011594 -0.003904 -0.006376 25 H 0.000000 0.000974 0.006913 -0.020748 -0.046319 0.020033 26 H 0.000000 0.002074 0.003547 0.000746 0.012539 -0.050935 27 H 0.000000 0.006121 0.061774 -0.000865 -0.032799 -0.044394 28 H 0.000000 0.002074 0.003547 0.000746 0.012539 -0.050935 13 14 15 16 17 18 1 C -0.084864 0.005125 0.001366 -0.001129 0.444495 -0.027446 2 C -0.243892 0.013322 0.012301 -0.002373 -0.012650 0.303888 3 C -1.558432 -0.106890 -0.002052 -0.002321 0.066485 -0.063168 4 C -0.090398 -0.068968 -0.003357 0.001192 0.001180 0.006977 5 C 0.017758 -0.004803 -0.000622 0.004271 -0.047543 -0.018385 6 C -0.032886 -0.001979 0.000042 0.000100 -0.118968 0.024708 7 O 0.000251 0.000016 0.000000 0.000000 -0.008461 -0.000540 8 C -1.180710 -0.135012 -0.001920 -0.088103 0.009672 0.062261 9 C -2.725130 -0.835736 0.057604 -0.244236 0.005292 0.038697 10 N 0.026834 -0.365203 -0.006006 -0.000878 -0.000033 -0.000376 11 C 0.072260 -0.332535 0.046867 -0.124272 0.000029 0.000047 12 N 0.444952 -0.248554 -0.104233 0.447655 0.000002 0.000029 13 C 10.794593 0.276137 0.312881 -0.129691 0.000521 0.010018 14 C 0.276137 7.104586 -0.010938 0.018207 0.000001 0.000017 15 O 0.312881 -0.010938 8.110015 -0.067546 0.000000 -0.000061 16 C -0.129691 0.018207 -0.067546 5.216314 0.000000 -0.000016 17 H 0.000521 0.000001 0.000000 0.000000 0.552280 -0.007967 18 H 0.010018 0.000017 -0.000061 -0.000016 -0.007967 0.544680 19 H 0.026770 0.001405 0.000008 0.000273 0.000068 -0.000109 20 H 0.000254 -0.000041 0.000000 -0.000004 -0.000195 0.000069 21 H 0.000010 0.000001 0.000000 0.000000 0.005522 -0.000040 22 H 0.037619 0.001647 0.010249 0.001865 -0.000026 0.001994 23 H 0.012648 0.354869 -0.000125 -0.003121 0.000000 0.000000 24 H 0.012647 0.354870 -0.000125 -0.003121 0.000000 0.000000 25 H -0.004924 0.424893 0.000089 0.002351 0.000000 0.000000 26 H -0.013886 0.001664 0.001454 0.406104 0.000000 0.000000 27 H 0.016468 -0.016436 0.014071 0.378535 0.000000 0.000000 28 H -0.013886 0.001665 0.001454 0.406103 0.000000 0.000000 19 20 21 22 23 24 1 C -0.005091 -0.018557 -0.128086 0.034106 0.000001 0.000001 2 C -0.023500 -0.023838 -0.016384 0.102346 0.000059 0.000059 3 C -0.007630 0.007301 0.000865 -0.084953 0.000315 0.000315 4 C 0.410090 -0.014466 0.011199 -0.077175 -0.000361 -0.000361 5 C -0.125500 0.405887 0.064788 -0.000422 0.000034 0.000034 6 C -0.016650 -0.007877 0.076648 -0.003520 -0.000002 -0.000002 7 O -0.000419 -0.006209 0.239749 0.000002 0.000000 0.000000 8 C 0.021778 0.006267 -0.000920 0.354006 -0.000857 -0.000857 9 C 0.078594 0.005832 0.000363 -0.057867 -0.000412 -0.000412 10 N -0.000727 0.000057 -0.000005 0.006207 0.011594 0.011594 11 C -0.007606 -0.000553 0.000002 0.007826 -0.003903 -0.003904 12 N 0.001082 0.000005 0.000000 0.002936 -0.006376 -0.006376 13 C 0.026770 0.000254 0.000010 0.037619 0.012648 0.012647 14 C 0.001405 -0.000041 0.000001 0.001647 0.354869 0.354870 15 O 0.000008 0.000000 0.000000 0.010249 -0.000125 -0.000125 16 C 0.000273 -0.000004 0.000000 0.001865 -0.003121 -0.003121 17 H 0.000068 -0.000195 0.005522 -0.000026 0.000000 0.000000 18 H -0.000109 0.000069 -0.000040 0.001994 0.000000 0.000000 19 H 0.471966 -0.006640 0.000008 -0.000119 0.000011 0.000011 20 H -0.006640 0.521496 -0.000032 0.000006 0.000000 0.000000 21 H 0.000008 -0.000032 0.497658 0.000000 0.000000 0.000000 22 H -0.000119 0.000006 0.000000 0.509740 0.000000 0.000000 23 H 0.000011 0.000000 0.000000 0.000000 0.532340 -0.039025 24 H 0.000011 0.000000 0.000000 0.000000 -0.039025 0.532341 25 H 0.000038 0.000000 0.000000 -0.000002 -0.019870 -0.019871 26 H 0.000000 0.000000 0.000000 -0.000001 0.001610 -0.000579 27 H -0.000001 0.000000 0.000000 -0.000052 -0.000015 -0.000015 28 H 0.000000 0.000000 0.000000 -0.000001 -0.000579 0.001610 25 26 27 28 1 C -0.000006 0.000005 -0.000010 0.000005 2 C -0.000251 0.000074 -0.000263 0.000074 3 C -0.001104 -0.000223 0.001150 -0.000223 4 C 0.000399 -0.000061 0.000074 -0.000061 5 C -0.000164 -0.000023 -0.000004 -0.000023 6 C -0.000012 -0.000001 -0.000001 -0.000001 7 O 0.000000 0.000000 0.000000 0.000000 8 C 0.000974 0.002074 0.006121 0.002074 9 C 0.006913 0.003547 0.061774 0.003547 10 N -0.020748 0.000746 -0.000865 0.000746 11 C -0.046319 0.012539 -0.032799 0.012539 12 N 0.020033 -0.050935 -0.044394 -0.050935 13 C -0.004924 -0.013886 0.016468 -0.013886 14 C 0.424893 0.001664 -0.016436 0.001665 15 O 0.000089 0.001454 0.014071 0.001454 16 C 0.002351 0.406104 0.378535 0.406103 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.000038 0.000000 -0.000001 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H -0.000002 -0.000001 -0.000052 -0.000001 23 H -0.019870 0.001610 -0.000015 -0.000579 24 H -0.019871 -0.000579 -0.000015 0.001610 25 H 0.480803 -0.000054 0.000012 -0.000054 26 H -0.000054 0.545341 -0.022247 -0.045808 27 H 0.000012 -0.022247 0.468374 -0.022247 28 H -0.000054 -0.045808 -0.022247 0.545341 Mulliken atomic charges: 1 1 C -0.125661 2 C -0.104350 3 C 1.058770 4 C -0.533929 5 C -0.308673 6 C -0.358257 7 O -0.243970 8 C 0.101247 9 C -0.348451 10 N -0.092452 11 C 0.149119 12 N -0.150262 13 C 0.016080 14 C -0.431329 15 O -0.371415 16 C -0.216161 17 H 0.110296 18 H 0.124723 19 H 0.181889 20 H 0.131238 21 H 0.248654 22 H 0.153589 23 H 0.161168 24 H 0.161168 25 H 0.176876 26 H 0.158661 27 H 0.192770 28 H 0.158661 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015365 2 C 0.020373 3 C 1.058770 4 C -0.352040 5 C -0.177435 6 C -0.358257 7 O 0.004684 8 C 0.254836 9 C -0.348451 10 N -0.092452 11 C 0.149119 12 N -0.150262 13 C 0.016080 14 C 0.067883 15 O -0.371415 16 C 0.293932 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.237759 2 C 0.172530 3 C -0.305793 4 C 0.101333 5 C -0.267536 6 C 0.807998 7 O -0.956055 8 C 0.496692 9 C -0.428652 10 N -0.717737 11 C 0.783785 12 N -0.744104 13 C 1.238179 14 C -0.044617 15 O -0.866979 16 C 0.378394 17 H 0.019144 18 H 0.045407 19 H 0.104836 20 H 0.050418 21 H 0.311258 22 H 0.037554 23 H -0.003230 24 H -0.003230 25 H 0.036283 26 H -0.034837 27 H 0.061552 28 H -0.034836 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.218614 2 C 0.217936 3 C -0.305793 4 C 0.206169 5 C -0.217119 6 C 0.807998 7 O -0.644797 8 C 0.534247 9 C -0.428652 10 N -0.717737 11 C 0.783785 12 N -0.744104 13 C 1.238179 14 C -0.014793 15 O -0.866979 16 C 0.370274 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 5092.3348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3458 Y= 1.5630 Z= 0.0000 Tot= 1.6008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6224 YY= -96.6905 ZZ= -96.9731 XY= -21.2946 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.4730 YY= -10.5952 ZZ= -10.8778 XY= -21.2946 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7644 YYY= 27.1305 ZZZ= 0.0000 XYY= 18.2241 XXY= -15.4734 XXZ= 0.0000 XZZ= -14.0582 YZZ= 0.9993 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4502.3869 YYYY= -1041.1038 ZZZZ= -119.2908 XXXY= -374.4082 XXXZ= 0.0001 YYYX= -78.9980 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1151.1199 XXZZ= -979.3922 YYZZ= -199.7750 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.7336 N-N= 1.004631099790D+03 E-N=-3.698651116924D+03 KE= 7.217086214630D+02 Exact polarizability: 327.371 -4.302 164.331 0.000 0.000 89.279 Approx polarizability: 480.007 1.417 270.624 0.000 0.000 139.879 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 --- -0.0007 -0.0003 0.0009 4.7085 5.2264 12.2359 Low frequencies --- 46.8653 53.3761 80.4212 Diagonal vibrational polarizability: 43.9762147 13.8055463 94.8770644 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 -- 46.8353 53.3546 80.4210 Red. masses -- 4.0616 4.6086 5.1972 Frc consts -- 0.0052 0.0077 0.0198 IR Inten -- 4.2389 0.0858 1.2164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 -0.16 0.02 0.07 0.00 2 6 0.00 0.00 0.08 0.00 0.00 -0.22 0.05 -0.03 0.00 3 6 0.00 0.00 -0.11 0.00 0.00 -0.09 -0.02 -0.11 0.00 4 6 0.00 0.00 -0.24 0.00 0.00 0.10 -0.11 -0.09 0.00 5 6 0.00 0.00 -0.16 0.00 0.00 0.18 -0.15 0.01 0.00 6 6 0.00 0.00 0.06 0.00 0.00 0.06 -0.08 0.09 0.00 7 8 0.00 0.00 0.16 0.00 0.00 0.17 -0.12 0.20 0.00 8 6 0.00 0.00 -0.14 0.00 0.00 -0.10 0.00 -0.17 0.00 9 6 0.00 0.00 -0.13 0.00 0.00 -0.09 0.02 -0.14 0.00 10 7 0.00 0.00 -0.10 0.00 0.00 -0.16 0.12 -0.12 0.00 11 6 0.00 0.00 0.01 0.00 0.00 -0.09 0.13 -0.02 0.00 12 7 0.00 0.00 0.05 0.00 0.00 0.04 0.04 0.04 0.00 13 6 0.00 0.00 -0.05 0.00 0.00 0.05 -0.04 -0.04 0.00 14 6 0.00 0.00 0.10 0.00 0.00 -0.16 0.26 0.05 0.00 15 8 0.00 0.00 -0.05 0.00 0.00 0.15 -0.14 -0.02 0.00 16 6 0.00 0.00 0.20 0.00 0.00 0.20 0.02 0.17 0.00 17 1 0.00 0.00 0.34 0.00 0.00 -0.26 0.07 0.13 0.00 18 1 0.00 0.00 0.17 0.00 0.00 -0.37 0.13 -0.05 0.00 19 1 0.00 0.00 -0.38 0.00 0.00 0.19 -0.16 -0.15 0.00 20 1 0.00 0.00 -0.25 0.00 0.00 0.35 -0.23 0.03 0.00 21 1 0.00 0.00 0.30 0.00 0.00 0.08 -0.06 0.25 0.00 22 1 0.00 0.00 -0.12 0.00 0.00 -0.08 0.02 -0.17 0.00 23 1 0.08 -0.02 0.16 0.05 0.08 -0.13 0.27 0.11 0.00 24 1 -0.08 0.02 0.16 -0.05 -0.08 -0.13 0.27 0.11 0.00 25 1 0.00 0.00 0.05 0.00 0.00 -0.27 0.34 -0.03 0.00 26 1 0.10 -0.04 0.27 0.09 0.03 0.24 0.06 0.21 0.00 27 1 0.00 0.00 0.18 0.00 0.00 0.25 -0.08 0.18 0.00 28 1 -0.10 0.04 0.27 -0.09 -0.03 0.24 0.06 0.21 0.00 4 5 6 A A A Frequencies -- 86.6425 107.1146 139.6542 Red. masses -- 1.1240 3.7630 1.3093 Frc consts -- 0.0050 0.0254 0.0150 IR Inten -- 0.0122 3.7208 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 0.01 4 6 0.00 0.00 -0.02 0.00 0.00 -0.16 0.00 0.00 0.02 5 6 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.03 0.00 0.00 0.18 0.00 0.00 -0.01 8 6 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.03 10 7 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.06 11 6 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.04 12 7 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.03 13 6 0.00 0.00 0.02 0.00 0.00 0.11 0.00 0.00 0.01 14 6 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.08 15 8 0.00 0.00 0.02 0.00 0.00 0.18 0.00 0.00 0.07 16 6 0.00 0.00 -0.06 0.00 0.00 -0.21 0.00 0.00 -0.07 17 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 18 1 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 0.00 0.01 19 1 0.00 0.00 -0.03 0.00 0.00 -0.19 0.00 0.00 0.02 20 1 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.02 21 1 0.00 0.00 0.04 0.00 0.00 0.24 0.00 0.00 -0.02 22 1 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.03 23 1 0.13 0.04 0.13 -0.20 -0.08 -0.11 0.42 0.11 0.38 24 1 -0.13 -0.04 0.13 0.20 0.08 -0.11 -0.42 -0.11 0.38 25 1 0.00 0.00 -0.10 0.00 0.00 0.25 0.00 0.00 -0.36 26 1 -0.11 0.46 -0.34 -0.11 -0.26 -0.14 -0.01 -0.20 0.02 27 1 0.00 0.00 0.47 0.00 0.00 -0.53 0.00 0.00 -0.30 28 1 0.11 -0.46 -0.34 0.11 0.26 -0.14 0.01 0.20 0.02 7 8 9 A A A Frequencies -- 166.0385 197.4249 206.0162 Red. masses -- 2.4426 4.6100 7.2129 Frc consts -- 0.0397 0.1059 0.1804 IR Inten -- 0.0900 0.2580 0.1629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.08 0.04 0.07 0.00 2 6 0.00 0.00 0.04 0.00 0.00 0.03 0.02 0.16 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.18 0.00 4 6 0.00 0.00 0.05 0.00 0.00 0.04 0.14 0.17 0.00 5 6 0.00 0.00 0.06 0.00 0.00 0.08 0.19 0.09 0.00 6 6 0.00 0.00 0.02 0.00 0.00 0.03 0.15 0.04 0.00 7 8 0.00 0.00 -0.07 0.00 0.00 -0.09 0.21 -0.08 0.00 8 6 0.00 0.00 -0.06 0.00 0.00 -0.12 0.03 0.03 0.00 9 6 0.00 0.00 -0.12 0.00 0.00 -0.12 -0.08 -0.16 0.00 10 7 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.05 -0.16 0.00 11 6 0.00 0.00 -0.06 0.00 0.00 0.09 -0.03 -0.10 0.00 12 7 0.00 0.00 -0.10 0.00 0.00 0.41 -0.10 -0.05 0.00 13 6 0.00 0.00 -0.02 0.00 0.00 0.08 -0.16 -0.13 0.00 14 6 0.00 0.00 0.16 0.00 0.00 -0.05 0.08 -0.05 0.00 15 8 0.00 0.00 0.16 0.00 0.00 -0.05 -0.31 -0.09 0.00 16 6 0.00 0.00 -0.03 0.00 0.00 -0.13 -0.13 0.12 0.00 17 1 0.00 0.00 0.05 0.00 0.00 0.11 -0.02 0.00 0.00 18 1 0.00 0.00 0.04 0.00 0.00 0.03 -0.02 0.17 0.00 19 1 0.00 0.00 0.05 0.00 0.00 0.03 0.19 0.23 0.00 20 1 0.00 0.00 0.07 0.00 0.00 0.10 0.23 0.08 0.00 21 1 0.00 0.00 -0.10 0.00 0.00 -0.14 0.12 -0.16 0.00 22 1 0.00 0.00 -0.03 0.00 0.00 -0.11 0.22 0.01 0.00 23 1 -0.29 -0.32 -0.02 -0.15 0.04 -0.16 0.09 0.02 0.00 24 1 0.29 0.32 -0.02 0.15 -0.04 -0.16 0.09 0.02 0.00 25 1 0.00 0.00 0.68 0.00 0.00 0.02 0.15 -0.12 0.00 26 1 0.03 0.07 -0.05 -0.33 -0.19 -0.21 -0.07 0.19 0.00 27 1 0.00 0.00 0.06 0.00 0.00 -0.42 -0.28 0.15 0.00 28 1 -0.03 -0.07 -0.05 0.33 0.19 -0.21 -0.07 0.19 0.00 10 11 12 A A A Frequencies -- 231.6953 248.0260 276.7194 Red. masses -- 4.4004 3.9443 3.3129 Frc consts -- 0.1392 0.1430 0.1495 IR Inten -- 3.7444 0.4864 3.8159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.19 -0.15 0.01 0.00 0.08 0.00 0.00 2 6 0.00 0.00 -0.01 -0.15 0.09 0.00 0.07 -0.04 0.00 3 6 0.00 0.00 0.15 -0.08 0.14 0.00 0.03 -0.06 0.00 4 6 0.00 0.00 0.00 -0.06 0.14 0.00 0.04 -0.06 0.00 5 6 0.00 0.00 -0.14 -0.03 0.07 0.00 0.03 -0.04 0.00 6 6 0.00 0.00 -0.09 -0.10 -0.01 0.00 0.06 0.00 0.00 7 8 0.00 0.00 0.16 -0.05 -0.14 0.00 0.04 0.07 0.00 8 6 0.00 0.00 0.29 -0.01 0.03 0.00 -0.02 0.00 0.00 9 6 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.03 0.02 0.00 10 7 0.00 0.00 -0.23 0.04 -0.04 0.00 -0.05 0.02 0.00 11 6 0.00 0.00 -0.08 0.05 -0.02 0.00 -0.06 0.05 0.00 12 7 0.00 0.00 0.10 0.04 -0.03 0.00 -0.06 0.04 0.00 13 6 0.00 0.00 0.01 0.04 -0.03 0.00 -0.06 0.06 0.00 14 6 0.00 0.00 0.09 0.24 0.08 0.00 0.09 0.14 0.00 15 8 0.00 0.00 -0.09 0.09 -0.04 0.00 -0.15 0.08 0.00 16 6 0.00 0.00 -0.01 0.05 -0.15 0.00 -0.03 -0.28 0.00 17 1 0.00 0.00 -0.29 -0.18 -0.02 0.00 0.08 0.00 0.00 18 1 0.00 0.00 0.01 -0.23 0.11 0.00 0.11 -0.04 0.00 19 1 0.00 0.00 0.01 -0.04 0.16 0.00 0.04 -0.07 0.00 20 1 0.00 0.00 -0.17 0.04 0.05 0.00 0.00 -0.03 0.00 21 1 0.00 0.00 0.26 -0.14 -0.22 0.00 0.09 0.11 0.00 22 1 0.00 0.00 0.54 0.08 0.03 0.00 -0.05 0.00 0.00 23 1 -0.09 -0.20 0.05 0.27 0.21 0.00 0.11 0.23 0.00 24 1 0.09 0.20 0.05 0.27 0.21 0.00 0.11 0.23 0.00 25 1 0.00 0.00 0.34 0.41 -0.07 0.00 0.21 0.03 0.00 26 1 -0.07 -0.04 -0.03 0.01 -0.21 0.00 -0.14 -0.41 0.00 27 1 0.00 0.00 -0.07 0.17 -0.17 0.00 0.28 -0.33 0.00 28 1 0.07 0.04 -0.03 0.01 -0.21 0.00 -0.14 -0.41 0.00 13 14 15 A A A Frequencies -- 337.0756 343.6043 365.4392 Red. masses -- 4.1251 1.1436 4.4783 Frc consts -- 0.2761 0.0796 0.3524 IR Inten -- 2.6794 88.3862 25.2626 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.10 2 6 0.03 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 0.12 3 6 0.01 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 0.03 -0.05 0.00 0.00 0.00 0.03 0.00 0.00 0.17 5 6 0.03 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 -0.20 6 6 0.05 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.16 7 8 0.02 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 8 6 -0.04 0.04 0.00 0.00 0.00 -0.04 0.00 0.00 -0.17 9 6 -0.06 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.20 10 7 -0.14 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.09 11 6 -0.14 -0.04 0.00 0.00 0.00 0.02 0.00 0.00 0.13 12 7 -0.13 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 6 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 -0.11 14 6 0.14 0.12 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 15 8 0.26 -0.10 0.00 0.00 0.00 0.02 0.00 0.00 0.10 16 6 -0.18 0.10 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.04 -0.03 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 18 1 0.06 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 0.15 19 1 0.04 -0.04 0.00 0.00 0.00 0.07 0.00 0.00 0.25 20 1 0.01 -0.04 0.00 0.00 0.00 0.02 0.00 0.00 -0.32 21 1 0.08 0.12 0.00 0.00 0.00 0.98 0.00 0.00 -0.48 22 1 -0.09 0.04 0.00 0.00 0.00 -0.09 0.00 0.00 -0.42 23 1 0.18 0.34 0.00 0.00 0.03 -0.01 -0.03 0.16 -0.08 24 1 0.18 0.34 0.00 0.00 -0.03 -0.01 0.03 -0.16 -0.08 25 1 0.41 -0.13 0.00 0.00 0.00 -0.03 0.00 0.00 -0.16 26 1 -0.11 0.18 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 27 1 -0.37 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 28 1 -0.11 0.18 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 16 17 18 A A A Frequencies -- 418.3860 421.4329 492.1607 Red. masses -- 4.0938 3.0886 3.8583 Frc consts -- 0.4222 0.3232 0.5506 IR Inten -- 25.9801 1.4333 4.6829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.00 0.00 0.00 0.22 0.00 0.00 0.05 2 6 0.10 -0.02 0.00 0.00 0.00 -0.22 0.00 0.00 -0.15 3 6 0.01 -0.12 0.00 0.00 0.00 -0.01 0.00 0.00 0.09 4 6 -0.06 -0.11 0.00 0.00 0.00 0.21 0.00 0.00 -0.09 5 6 -0.10 0.14 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 6 6 -0.02 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.21 7 8 0.15 -0.24 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 8 6 -0.02 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 0.18 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.22 10 7 -0.02 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 11 6 -0.02 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.22 12 7 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 13 6 0.00 0.03 0.00 0.00 0.00 0.03 0.00 0.00 -0.16 14 6 -0.02 0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 15 8 0.05 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 0.07 16 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.11 0.33 0.00 0.00 0.00 0.44 0.00 0.00 -0.16 18 1 0.28 -0.06 0.00 0.00 0.00 -0.48 0.00 0.00 -0.47 19 1 -0.14 -0.20 0.00 0.00 0.00 0.47 0.00 0.00 -0.29 20 1 -0.32 0.19 0.00 0.00 0.00 -0.38 0.00 0.00 -0.24 21 1 -0.19 -0.54 0.00 0.00 0.00 0.12 0.00 0.00 -0.05 22 1 -0.10 -0.07 0.00 0.00 0.00 -0.02 0.00 0.00 0.36 23 1 -0.02 0.03 0.00 0.02 -0.06 0.03 -0.10 0.27 -0.11 24 1 -0.02 0.03 0.00 -0.02 0.06 0.03 0.10 -0.27 -0.11 25 1 -0.01 0.02 0.00 0.00 0.00 0.05 0.00 0.00 -0.19 26 1 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 27 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 518.9133 543.7625 574.7400 Red. masses -- 6.5060 2.3922 5.2685 Frc consts -- 1.0322 0.4167 1.0254 IR Inten -- 35.2202 21.5926 20.6886 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.07 0.00 0.00 0.00 -0.04 0.05 -0.04 0.00 2 6 0.16 -0.14 0.00 0.00 0.00 -0.01 0.06 0.01 0.00 3 6 0.27 0.02 0.00 0.00 0.00 0.19 0.08 0.04 0.00 4 6 0.04 0.05 0.00 0.00 0.00 -0.03 0.01 0.08 0.00 5 6 -0.04 0.14 0.00 0.00 0.00 -0.04 0.01 0.04 0.00 6 6 -0.20 -0.02 0.00 0.00 0.00 0.20 -0.06 -0.04 0.00 7 8 -0.25 -0.12 0.00 0.00 0.00 -0.04 -0.10 -0.04 0.00 8 6 0.22 0.21 0.00 0.00 0.00 -0.12 0.09 -0.06 0.00 9 6 0.11 0.08 0.00 0.00 0.00 0.07 0.06 -0.06 0.00 10 7 -0.10 0.05 0.00 0.00 0.00 0.02 0.11 -0.10 0.00 11 6 -0.12 -0.06 0.00 0.00 0.00 -0.14 0.11 -0.04 0.00 12 7 0.01 -0.09 0.00 0.00 0.00 0.04 -0.18 0.11 0.00 13 6 0.07 -0.07 0.00 0.00 0.00 0.05 -0.06 0.18 0.00 14 6 0.01 0.03 0.00 0.00 0.00 -0.01 0.07 -0.17 0.00 15 8 -0.16 -0.03 0.00 0.00 0.00 -0.02 0.12 0.18 0.00 16 6 0.00 0.03 0.00 0.00 0.00 0.01 -0.32 -0.05 0.00 17 1 0.26 0.13 0.00 0.00 0.00 -0.45 0.09 0.00 0.00 18 1 0.08 -0.12 0.00 0.00 0.00 -0.34 -0.01 0.02 0.00 19 1 -0.11 -0.12 0.00 0.00 0.00 -0.38 -0.01 0.05 0.00 20 1 0.09 0.10 0.00 0.00 0.00 -0.43 0.12 0.01 0.00 21 1 -0.30 -0.15 0.00 0.00 0.00 -0.06 -0.09 -0.02 0.00 22 1 0.21 0.21 0.00 0.00 0.00 -0.38 0.17 -0.07 0.00 23 1 0.05 0.18 0.01 0.07 -0.16 0.07 0.03 -0.34 -0.01 24 1 0.05 0.18 -0.01 -0.07 0.16 0.07 0.03 -0.34 0.01 25 1 0.20 -0.14 0.00 0.00 0.00 0.10 -0.13 0.00 0.00 26 1 0.06 0.10 0.00 -0.02 -0.01 0.00 -0.37 -0.13 0.01 27 1 -0.15 0.06 0.00 0.00 0.00 0.00 -0.12 -0.08 0.00 28 1 0.06 0.10 0.00 0.02 0.01 0.00 -0.37 -0.13 -0.01 22 23 24 A A A Frequencies -- 610.7050 648.5346 666.0447 Red. masses -- 4.6783 6.7422 5.4238 Frc consts -- 1.0280 1.6708 1.4176 IR Inten -- 26.4852 4.6386 2.9533 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.00 -0.28 0.06 0.00 0.00 0.00 -0.05 2 6 0.08 0.06 0.00 -0.17 -0.29 0.00 0.00 0.00 0.07 3 6 0.05 0.05 0.00 0.05 -0.10 0.00 0.00 0.00 -0.01 4 6 -0.03 0.09 0.00 0.34 -0.09 0.00 0.00 0.00 0.07 5 6 -0.01 0.00 0.00 0.21 0.26 0.00 0.00 0.00 -0.05 6 6 -0.03 -0.04 0.00 -0.05 0.09 0.00 0.00 0.00 0.08 7 8 -0.07 -0.04 0.00 -0.06 0.08 0.00 0.00 0.00 -0.01 8 6 0.07 -0.12 0.00 -0.02 0.04 0.00 0.00 0.00 -0.12 9 6 -0.02 -0.19 0.00 -0.05 -0.05 0.00 0.00 0.00 0.19 10 7 0.02 -0.12 0.00 0.07 -0.04 0.00 0.00 0.00 -0.30 11 6 0.03 0.18 0.00 0.09 0.07 0.00 0.00 0.00 0.33 12 7 -0.01 0.09 0.00 -0.01 0.04 0.00 0.00 0.00 -0.21 13 6 -0.05 -0.07 0.00 -0.07 -0.04 0.00 0.00 0.00 0.23 14 6 -0.18 0.31 0.00 -0.02 0.05 0.00 0.00 0.00 0.06 15 8 0.08 -0.13 0.00 0.04 -0.08 0.00 0.00 0.00 -0.07 16 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.03 17 1 0.11 -0.03 0.00 -0.18 0.17 0.00 0.00 0.00 -0.25 18 1 0.03 0.07 0.00 -0.09 -0.31 0.00 0.00 0.00 -0.01 19 1 -0.04 0.08 0.00 0.28 -0.17 0.00 0.00 0.00 -0.03 20 1 0.10 -0.02 0.00 0.14 0.28 0.00 0.00 0.00 -0.25 21 1 -0.06 -0.03 0.00 0.00 0.12 0.00 0.00 0.00 -0.02 22 1 0.23 -0.14 0.00 -0.01 0.04 0.00 0.00 0.00 -0.06 23 1 -0.21 0.19 -0.01 -0.05 -0.07 -0.01 -0.20 0.39 -0.14 24 1 -0.21 0.19 0.01 -0.05 -0.07 0.01 0.20 -0.39 -0.14 25 1 -0.37 0.49 0.00 -0.17 0.19 0.00 0.00 0.00 -0.18 26 1 -0.06 -0.07 0.00 -0.07 -0.06 0.00 0.13 0.03 0.02 27 1 0.10 -0.02 0.00 0.05 -0.03 0.00 0.00 0.00 0.03 28 1 -0.06 -0.07 0.00 -0.07 -0.06 0.00 -0.13 -0.03 0.02 25 26 27 A A A Frequencies -- 719.6241 729.1926 762.2985 Red. masses -- 6.4065 4.2168 5.6477 Frc consts -- 1.9547 1.3210 1.9336 IR Inten -- 12.7869 0.1333 15.2662 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 0.00 0.00 0.14 -0.17 0.00 0.00 2 6 0.08 0.02 0.00 0.00 0.00 -0.15 -0.15 -0.04 0.00 3 6 0.01 0.01 0.00 0.00 0.00 0.31 0.03 0.01 0.00 4 6 -0.07 -0.04 0.00 0.00 0.00 -0.16 -0.10 -0.02 0.00 5 6 -0.07 -0.07 0.00 0.00 0.00 0.16 -0.08 -0.06 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.29 0.04 0.01 0.00 7 8 0.00 -0.03 0.00 0.00 0.00 0.03 0.16 0.06 0.00 8 6 -0.10 0.26 0.00 0.00 0.00 -0.05 0.22 -0.06 0.00 9 6 -0.10 0.14 0.00 0.00 0.00 0.06 0.27 0.05 0.00 10 7 0.21 0.20 0.00 0.00 0.00 -0.07 0.10 0.12 0.00 11 6 0.23 0.11 0.00 0.00 0.00 0.05 0.02 0.01 0.00 12 7 -0.01 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.09 0.00 13 6 -0.17 -0.16 0.00 0.00 0.00 0.03 0.17 -0.08 0.00 14 6 0.09 -0.05 0.00 0.00 0.00 0.01 -0.06 0.13 0.00 15 8 -0.02 -0.27 0.00 0.00 0.00 -0.01 -0.10 -0.03 0.00 16 6 -0.14 -0.04 0.00 0.00 0.00 0.00 -0.26 -0.04 0.00 17 1 0.14 0.03 0.00 0.00 0.00 0.38 -0.27 -0.11 0.00 18 1 0.10 0.02 0.00 0.00 0.00 -0.38 -0.23 -0.02 0.00 19 1 -0.06 -0.04 0.00 0.00 0.00 -0.41 -0.13 -0.06 0.00 20 1 -0.11 -0.06 0.00 0.00 0.00 0.37 -0.19 -0.03 0.00 21 1 -0.05 -0.07 0.00 0.00 0.00 0.06 0.15 0.05 0.00 22 1 -0.20 0.27 0.00 0.00 0.00 -0.31 0.24 -0.05 0.00 23 1 0.03 -0.30 -0.01 -0.03 0.05 -0.02 -0.06 0.13 0.00 24 1 0.03 -0.30 0.01 0.03 -0.05 -0.02 -0.06 0.13 0.00 25 1 -0.21 0.23 0.00 0.00 0.00 -0.02 -0.10 0.17 0.00 26 1 -0.19 -0.11 0.01 0.02 0.00 0.00 -0.17 0.05 0.00 27 1 0.01 -0.07 0.00 0.00 0.00 0.00 -0.42 -0.02 0.00 28 1 -0.19 -0.11 -0.01 -0.02 0.00 0.00 -0.17 0.05 0.00 28 29 30 A A A Frequencies -- 775.1690 807.2222 812.7997 Red. masses -- 7.1004 5.6475 1.3637 Frc consts -- 2.5138 2.1682 0.5308 IR Inten -- 2.5633 0.6559 21.5185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.05 -0.10 0.00 0.00 0.00 -0.12 2 6 0.00 0.00 0.01 -0.05 -0.20 0.00 0.00 0.00 -0.08 3 6 0.00 0.00 0.04 0.10 0.04 0.00 0.00 0.00 0.05 4 6 0.00 0.00 -0.01 -0.18 0.02 0.00 0.00 0.00 0.02 5 6 0.00 0.00 0.01 -0.16 -0.01 0.00 0.00 0.00 0.03 6 6 0.00 0.00 -0.05 0.02 0.02 0.00 0.00 0.00 0.07 7 8 0.00 0.00 0.01 0.21 0.07 0.00 0.00 0.00 -0.02 8 6 0.00 0.00 -0.03 0.12 0.31 0.00 0.00 0.00 0.01 9 6 0.00 0.00 -0.41 -0.08 -0.08 0.00 0.00 0.00 -0.02 10 7 0.00 0.00 0.17 -0.07 -0.24 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 0.00 0.00 12 7 0.00 0.00 -0.11 -0.02 0.10 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.55 -0.06 0.04 0.00 0.00 0.00 0.04 14 6 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 15 8 0.00 0.00 -0.14 0.06 0.03 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.09 0.03 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.15 -0.03 -0.09 0.00 0.00 0.00 0.78 18 1 0.00 0.00 -0.23 -0.21 -0.17 0.00 0.00 0.00 0.50 19 1 0.00 0.00 -0.01 -0.35 -0.18 0.00 0.00 0.00 -0.17 20 1 0.00 0.00 0.04 -0.27 0.02 0.00 0.00 0.00 -0.25 21 1 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.03 22 1 0.00 0.00 0.61 0.27 0.30 0.00 0.00 0.00 -0.10 23 1 0.01 -0.02 0.01 -0.01 -0.11 -0.01 0.00 0.00 0.00 24 1 -0.01 0.02 0.01 -0.01 -0.11 0.01 0.00 0.00 0.00 25 1 0.00 0.00 -0.01 -0.09 0.08 0.00 0.00 0.00 0.00 26 1 0.05 0.03 0.01 0.01 -0.06 0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.01 0.26 0.00 0.00 0.00 0.00 0.00 28 1 -0.05 -0.03 0.01 0.01 -0.06 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 859.3050 862.1788 933.5557 Red. masses -- 1.4999 6.0305 1.3210 Frc consts -- 0.6525 2.6412 0.6783 IR Inten -- 34.4241 17.4196 3.2217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.12 -0.23 0.00 0.00 0.00 0.08 2 6 0.00 0.00 -0.01 0.01 -0.24 0.00 0.00 0.00 -0.09 3 6 0.00 0.00 0.08 0.00 -0.02 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 -0.08 -0.14 0.29 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 -0.13 -0.01 0.30 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.11 -0.03 -0.03 0.00 0.00 0.00 -0.01 7 8 0.00 0.00 -0.02 0.14 0.05 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.12 -0.23 0.00 0.00 0.00 0.10 9 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 -0.04 10 7 0.00 0.00 -0.01 0.02 0.16 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 12 7 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.02 -0.04 -0.01 0.00 0.00 0.00 0.04 14 6 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.14 0.23 -0.12 0.00 0.00 0.00 -0.45 18 1 0.00 0.00 0.05 -0.16 -0.22 0.00 0.00 0.00 0.56 19 1 0.00 0.00 0.48 -0.26 0.18 0.00 0.00 0.00 0.11 20 1 0.00 0.00 0.82 0.26 0.25 0.00 0.00 0.00 -0.10 21 1 0.00 0.00 -0.05 0.15 0.05 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.16 -0.28 -0.22 0.00 0.00 0.00 -0.66 23 1 0.00 0.00 0.00 0.03 0.03 0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.03 0.03 -0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.10 -0.13 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 941.3886 963.1165 1005.7979 Red. masses -- 2.8785 1.4387 1.3126 Frc consts -- 1.5030 0.7863 0.7823 IR Inten -- 39.4317 7.9035 0.3044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 2 6 -0.02 0.03 0.00 0.00 0.00 0.11 0.00 0.00 0.02 3 6 0.04 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.03 4 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.13 5 6 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.09 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.10 -0.10 0.00 0.00 0.00 0.13 0.00 0.00 -0.02 9 6 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 10 7 -0.07 0.11 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 -0.09 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 7 -0.05 0.22 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 -0.02 -0.07 0.00 0.00 0.00 0.03 0.00 0.00 0.00 14 6 0.01 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 -0.12 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.04 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.10 -0.02 0.00 0.00 0.00 0.32 0.00 0.00 0.07 18 1 -0.03 0.03 0.00 0.00 0.00 -0.62 0.00 0.00 -0.10 19 1 0.00 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.83 20 1 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 -0.51 21 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.19 -0.10 0.00 0.00 0.00 -0.69 0.00 0.00 0.03 23 1 0.06 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 24 1 0.06 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 25 1 0.21 -0.30 0.00 0.00 0.00 0.01 0.00 0.00 0.00 26 1 -0.22 -0.25 0.04 0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.64 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.22 -0.25 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1010.3024 1026.8882 1040.3819 Red. masses -- 2.7227 2.6152 2.3339 Frc consts -- 1.6374 1.6248 1.4884 IR Inten -- 30.6594 0.2601 13.3432 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 -0.08 0.18 0.00 0.04 0.00 0.00 2 6 0.00 0.01 0.00 0.03 -0.17 0.00 0.01 -0.04 0.00 3 6 -0.07 -0.03 0.00 0.01 0.00 0.00 -0.07 -0.01 0.00 4 6 0.00 0.01 0.00 -0.08 0.17 0.00 -0.01 0.02 0.00 5 6 0.02 0.06 0.00 0.05 -0.19 0.00 0.01 0.00 0.00 6 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 7 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 8 6 -0.07 0.00 0.00 0.00 -0.01 0.00 -0.08 0.08 0.00 9 6 0.03 0.09 0.00 0.00 0.01 0.00 -0.02 0.03 0.00 10 7 -0.11 -0.11 0.00 -0.02 0.00 0.00 0.12 -0.11 0.00 11 6 -0.05 0.01 0.00 -0.01 0.01 0.00 0.03 -0.06 0.00 12 7 0.01 0.07 0.00 0.00 -0.01 0.00 0.04 0.07 0.00 13 6 0.25 -0.08 0.00 0.00 0.00 0.00 0.14 -0.04 0.00 14 6 0.13 0.04 0.00 0.03 0.01 0.00 -0.16 -0.02 0.00 15 8 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 16 6 -0.05 0.04 0.00 0.01 0.00 0.00 -0.08 0.04 0.00 17 1 0.03 -0.04 0.00 0.16 0.45 0.00 0.11 0.07 0.00 18 1 0.03 0.01 0.00 0.34 -0.24 0.00 0.08 -0.05 0.00 19 1 0.00 0.02 0.00 0.09 0.36 0.00 0.05 0.09 0.00 20 1 0.05 0.05 0.00 0.45 -0.29 0.00 0.05 0.00 0.00 21 1 0.01 0.02 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 22 1 -0.27 0.02 0.00 -0.05 -0.01 0.00 -0.19 0.09 0.00 23 1 -0.05 -0.41 -0.07 -0.01 -0.08 -0.01 0.02 0.44 0.07 24 1 -0.05 -0.41 0.07 -0.01 -0.08 0.01 0.02 0.44 -0.07 25 1 -0.34 0.46 0.00 -0.06 0.09 0.00 0.30 -0.42 0.00 26 1 -0.16 -0.09 0.01 0.01 0.01 0.00 -0.18 -0.13 0.03 27 1 0.14 0.01 0.00 -0.02 0.00 0.00 0.22 -0.01 0.00 28 1 -0.16 -0.09 -0.01 0.01 0.01 0.00 -0.18 -0.13 -0.03 40 41 42 A A A Frequencies -- 1055.3043 1128.3361 1146.6710 Red. masses -- 1.5621 1.6369 1.2918 Frc consts -- 1.0250 1.2279 1.0008 IR Inten -- 2.8471 6.6989 0.4122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.05 -0.08 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.05 0.08 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.02 0.02 -0.06 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.15 0.01 -0.02 0.00 0.00 0.00 0.01 12 7 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.07 13 6 0.00 0.00 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.16 -0.02 0.01 0.00 0.00 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 0.14 17 1 0.00 0.00 0.00 -0.37 -0.28 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.36 0.02 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.35 -0.29 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.49 -0.03 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.19 0.16 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.05 -0.27 0.03 0.00 0.00 0.00 0.00 23 1 -0.35 0.51 -0.18 -0.01 0.04 0.00 0.01 -0.01 0.00 24 1 0.35 -0.51 -0.18 -0.01 0.04 0.00 -0.01 0.01 0.00 25 1 0.00 0.00 -0.34 -0.01 0.01 0.00 0.00 0.00 0.01 26 1 -0.04 0.00 -0.01 0.02 -0.01 0.00 -0.64 0.00 -0.19 27 1 0.00 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 -0.30 28 1 0.04 0.00 -0.01 0.02 -0.01 0.00 0.64 0.00 -0.19 43 44 45 A A A Frequencies -- 1147.9119 1189.3338 1196.6859 Red. masses -- 2.7788 1.3795 1.2513 Frc consts -- 2.1574 1.1497 1.0557 IR Inten -- 151.5950 307.9277 36.5329 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.04 0.00 -0.03 -0.05 0.00 2 6 -0.05 -0.01 0.00 -0.02 -0.01 0.00 0.06 -0.03 0.00 3 6 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.05 0.01 0.00 4 6 0.04 0.02 0.00 0.00 0.05 0.00 0.01 0.03 0.00 5 6 -0.03 -0.03 0.00 -0.04 0.04 0.00 -0.01 0.00 0.00 6 6 -0.02 0.02 0.00 0.09 -0.07 0.00 0.02 0.03 0.00 7 8 0.01 0.01 0.00 -0.05 -0.08 0.00 -0.01 0.01 0.00 8 6 0.02 -0.04 0.00 0.02 0.01 0.00 0.01 0.01 0.00 9 6 0.17 0.19 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 10 7 0.04 -0.11 0.00 0.00 0.00 0.00 0.02 0.03 0.00 11 6 0.01 -0.11 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 12 7 -0.11 -0.05 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 13 6 -0.15 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.06 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 15 8 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 6 0.09 0.05 0.00 0.00 -0.01 0.00 0.01 0.04 0.00 17 1 0.20 0.17 0.00 0.07 0.13 0.00 -0.36 -0.42 0.00 18 1 -0.40 0.06 0.00 0.15 -0.05 0.00 0.55 -0.13 0.00 19 1 0.28 0.28 0.00 0.07 0.13 0.00 0.23 0.28 0.00 20 1 -0.27 0.02 0.00 -0.50 0.15 0.00 -0.30 0.07 0.00 21 1 -0.12 -0.10 0.00 0.61 0.51 0.00 -0.18 -0.14 0.00 22 1 -0.46 0.00 0.00 0.01 0.01 0.00 0.16 0.00 0.00 23 1 -0.06 0.04 -0.03 0.00 0.00 0.00 -0.03 0.00 -0.02 24 1 -0.06 0.04 0.03 0.00 0.00 0.00 -0.03 0.00 0.02 25 1 -0.12 0.17 0.00 0.01 -0.01 0.00 -0.06 0.09 0.00 26 1 0.01 -0.09 0.03 0.01 0.02 -0.01 -0.05 -0.08 0.03 27 1 0.27 0.02 0.00 -0.03 0.00 0.00 0.16 0.01 0.00 28 1 0.01 -0.09 -0.03 0.01 0.02 0.01 -0.05 -0.08 -0.03 46 47 48 A A A Frequencies -- 1202.6678 1251.9106 1289.5123 Red. masses -- 1.9649 2.3834 3.7101 Frc consts -- 1.6745 2.2008 3.6349 IR Inten -- 13.8424 0.3917 174.0793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.05 0.05 0.00 0.09 0.04 0.00 2 6 0.02 0.00 0.00 0.03 0.01 0.00 -0.06 -0.10 0.00 3 6 0.01 -0.02 0.00 0.25 0.01 0.00 -0.05 -0.01 0.00 4 6 0.02 0.04 0.00 0.04 0.07 0.00 -0.11 0.03 0.00 5 6 -0.02 -0.02 0.00 -0.04 -0.06 0.00 0.11 -0.01 0.00 6 6 0.00 0.02 0.00 0.03 0.00 0.00 0.34 0.16 0.00 7 8 0.00 0.02 0.00 -0.01 0.00 0.00 -0.18 -0.05 0.00 8 6 0.02 -0.02 0.00 -0.07 -0.04 0.00 0.02 0.01 0.00 9 6 0.05 0.07 0.00 -0.09 -0.06 0.00 0.01 0.00 0.00 10 7 -0.04 -0.09 0.00 -0.03 0.01 0.00 0.03 0.01 0.00 11 6 0.00 0.13 0.00 0.03 0.02 0.00 -0.01 -0.03 0.00 12 7 0.04 0.13 0.00 0.08 -0.06 0.00 -0.05 0.02 0.00 13 6 -0.02 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 16 6 -0.01 -0.12 0.00 -0.05 0.05 0.00 0.03 -0.02 0.00 17 1 -0.21 -0.24 0.00 -0.31 -0.22 0.00 -0.22 -0.33 0.00 18 1 0.12 -0.02 0.00 -0.35 0.10 0.00 -0.49 -0.03 0.00 19 1 0.21 0.25 0.00 -0.02 0.01 0.00 -0.40 -0.27 0.00 20 1 -0.21 0.03 0.00 -0.35 0.00 0.00 -0.03 0.04 0.00 21 1 -0.20 -0.16 0.00 -0.07 -0.05 0.00 -0.30 -0.15 0.00 22 1 -0.25 0.00 0.00 -0.61 -0.01 0.00 0.06 0.01 0.00 23 1 0.07 0.00 0.05 0.02 0.00 0.01 -0.02 0.01 -0.02 24 1 0.07 0.00 -0.05 0.02 0.00 -0.01 -0.02 0.01 0.02 25 1 0.15 -0.22 0.00 0.02 -0.02 0.00 -0.03 0.04 0.00 26 1 0.18 0.26 -0.09 -0.12 -0.13 0.05 0.05 0.05 -0.02 27 1 -0.47 -0.03 0.00 0.15 0.01 0.00 -0.04 0.00 0.00 28 1 0.18 0.26 0.09 -0.12 -0.13 -0.05 0.05 0.05 0.02 49 50 51 A A A Frequencies -- 1306.0227 1338.3846 1370.1426 Red. masses -- 4.4314 2.4646 1.9732 Frc consts -- 4.4534 2.6011 2.1825 IR Inten -- 103.4957 42.0196 61.5785 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 -0.08 -0.08 0.00 0.06 0.04 0.00 2 6 -0.06 0.00 0.00 0.06 -0.04 0.00 -0.15 0.03 0.00 3 6 -0.14 -0.10 0.00 0.00 0.25 0.00 0.01 -0.06 0.00 4 6 -0.04 -0.01 0.00 -0.02 -0.04 0.00 0.09 0.11 0.00 5 6 0.01 0.05 0.00 0.12 -0.05 0.00 -0.05 0.00 0.00 6 6 0.05 0.02 0.00 0.00 0.04 0.00 0.05 -0.15 0.00 7 8 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.05 0.00 8 6 0.10 0.04 0.00 -0.05 -0.08 0.00 0.01 0.01 0.00 9 6 0.11 -0.01 0.00 0.03 0.09 0.00 0.01 -0.01 0.00 10 7 -0.18 -0.05 0.00 -0.03 -0.05 0.00 0.00 0.01 0.00 11 6 0.09 0.21 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 12 7 0.23 -0.18 0.00 0.06 -0.03 0.00 0.00 0.00 0.00 13 6 -0.15 0.07 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 14 6 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.11 0.10 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 17 1 0.06 -0.03 0.00 0.20 0.23 0.00 0.18 0.17 0.00 18 1 0.02 -0.03 0.00 0.37 -0.10 0.00 0.45 -0.09 0.00 19 1 0.14 0.20 0.00 -0.42 -0.48 0.00 -0.34 -0.37 0.00 20 1 0.24 0.01 0.00 -0.44 0.07 0.00 -0.26 0.05 0.00 21 1 -0.08 -0.06 0.00 0.01 0.02 0.00 -0.44 -0.36 0.00 22 1 -0.01 0.05 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 23 1 0.13 -0.08 0.10 0.03 -0.02 0.02 -0.01 0.01 -0.01 24 1 0.13 -0.08 -0.10 0.03 -0.02 -0.02 -0.01 0.01 0.01 25 1 0.18 -0.21 0.00 0.04 -0.04 0.00 -0.01 0.01 0.00 26 1 -0.24 -0.32 0.13 -0.03 -0.05 0.03 0.01 0.01 0.00 27 1 0.28 0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.00 28 1 -0.24 -0.32 -0.13 -0.03 -0.05 -0.03 0.01 0.01 0.00 52 53 54 A A A Frequencies -- 1389.4401 1399.9627 1421.6844 Red. masses -- 2.0219 1.8254 1.6734 Frc consts -- 2.2998 2.1079 1.9928 IR Inten -- 82.5404 16.3869 95.4496 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.03 0.05 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 3 6 0.02 -0.01 0.00 0.06 -0.02 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.04 0.03 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.02 0.00 -0.08 -0.06 0.00 0.00 0.02 0.00 9 6 -0.02 0.06 0.00 -0.07 0.18 0.00 0.01 -0.03 0.00 10 7 -0.03 -0.01 0.00 0.03 -0.07 0.00 0.02 0.02 0.00 11 6 -0.02 -0.12 0.00 0.00 0.05 0.00 -0.04 -0.12 0.00 12 7 0.17 0.07 0.00 0.00 -0.04 0.00 0.07 0.05 0.00 13 6 -0.07 0.03 0.00 0.01 0.00 0.00 -0.04 0.01 0.00 14 6 0.06 -0.06 0.00 -0.03 0.03 0.00 -0.04 0.15 0.00 15 8 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 16 6 -0.13 -0.03 0.00 0.01 0.02 0.00 -0.09 -0.03 0.00 17 1 -0.05 -0.05 0.00 -0.16 -0.14 0.00 0.00 0.00 0.00 18 1 -0.07 0.01 0.00 -0.16 0.01 0.00 0.01 0.00 0.00 19 1 0.02 0.01 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 20 1 0.03 -0.01 0.00 0.07 -0.04 0.00 0.00 0.00 0.00 21 1 0.01 0.01 0.00 0.02 0.01 0.00 0.01 0.01 0.00 22 1 0.29 -0.05 0.00 0.83 -0.13 0.00 -0.09 0.02 0.00 23 1 -0.18 0.35 -0.21 0.07 -0.17 0.09 0.02 -0.48 0.11 24 1 -0.18 0.35 0.21 0.07 -0.17 -0.09 0.02 -0.48 -0.11 25 1 -0.36 0.33 0.00 0.16 -0.14 0.00 0.36 -0.24 0.00 26 1 0.17 0.15 0.04 -0.05 -0.07 0.01 0.20 0.18 0.03 27 1 0.27 -0.09 0.00 -0.05 0.02 0.00 0.32 -0.09 0.00 28 1 0.17 0.15 -0.04 -0.05 -0.07 -0.01 0.20 0.18 -0.03 55 56 57 A A A Frequencies -- 1461.0069 1468.1909 1477.3733 Red. masses -- 1.2399 2.9070 1.0433 Frc consts -- 1.5593 3.6920 1.3416 IR Inten -- 117.9219 2.5558 5.7841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.17 0.06 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.12 -0.10 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.02 0.18 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.15 -0.03 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 -0.19 -0.04 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.04 0.10 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.07 -0.04 0.00 0.00 0.00 0.00 10 7 0.02 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 11 6 -0.03 -0.05 0.00 0.01 -0.02 0.00 0.00 0.00 -0.02 12 7 0.08 0.04 0.00 0.01 0.02 0.00 0.00 0.00 0.01 13 6 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.05 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 17 1 0.01 0.01 0.00 -0.23 -0.40 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.27 -0.19 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 -0.03 -0.26 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 0.00 0.42 -0.19 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.29 0.21 0.00 0.00 0.00 0.00 22 1 -0.01 0.01 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 23 1 -0.36 -0.09 -0.26 0.01 0.01 0.01 0.18 0.44 0.05 24 1 -0.36 -0.09 0.26 0.01 0.01 -0.01 -0.18 -0.44 0.05 25 1 0.21 -0.14 0.00 -0.02 0.02 0.00 0.00 0.00 0.70 26 1 -0.25 -0.22 -0.03 -0.05 0.00 -0.03 0.06 0.10 -0.01 27 1 -0.51 0.10 0.00 -0.06 0.01 0.00 0.00 0.00 -0.17 28 1 -0.25 -0.22 0.03 -0.05 0.00 0.03 -0.06 -0.10 -0.01 58 59 60 A A A Frequencies -- 1478.1488 1499.8938 1508.5601 Red. masses -- 1.3785 1.0413 1.0618 Frc consts -- 1.7746 1.3803 1.4237 IR Inten -- 22.9928 16.7338 36.0884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.02 -0.12 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 12 7 0.07 0.05 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 13 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 15 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.04 -0.01 0.00 0.00 0.00 -0.05 -0.03 0.03 0.00 17 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 18 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.05 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 23 1 0.41 0.01 0.32 0.04 0.11 0.01 0.12 0.00 0.09 24 1 0.41 0.01 -0.32 -0.04 -0.11 0.01 0.12 0.00 -0.09 25 1 -0.24 0.22 0.00 0.00 0.00 0.17 -0.08 0.06 0.00 26 1 -0.29 -0.03 -0.16 -0.24 -0.41 0.05 0.36 -0.38 0.38 27 1 -0.31 0.05 0.00 0.00 0.00 0.70 -0.31 0.07 0.00 28 1 -0.29 -0.03 0.16 0.24 0.41 0.05 0.36 -0.38 -0.38 61 62 63 A A A Frequencies -- 1540.8099 1600.8162 1617.7382 Red. masses -- 2.6286 5.8848 5.6861 Frc consts -- 3.6769 8.8852 8.7676 IR Inten -- 126.9662 58.6875 46.0024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 0.04 0.15 0.00 0.01 -0.17 0.00 2 6 -0.13 0.07 0.00 0.03 -0.07 0.00 -0.12 0.11 0.00 3 6 0.17 0.04 0.00 0.06 0.14 0.00 0.07 -0.22 0.00 4 6 -0.06 -0.11 0.00 -0.12 -0.15 0.00 0.06 0.18 0.00 5 6 -0.11 0.06 0.00 0.03 0.11 0.00 0.09 -0.15 0.00 6 6 0.18 0.06 0.00 0.04 -0.23 0.00 -0.11 0.30 0.00 7 8 -0.04 -0.01 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 8 6 -0.02 -0.03 0.00 -0.20 0.03 0.00 -0.08 0.03 0.00 9 6 -0.05 0.03 0.00 0.18 -0.05 0.00 0.05 0.00 0.00 10 7 0.00 -0.01 0.00 -0.23 0.04 0.00 -0.18 0.03 0.00 11 6 0.01 -0.01 0.00 0.33 -0.09 0.00 0.28 -0.08 0.00 12 7 0.00 0.00 0.00 -0.09 0.06 0.00 -0.07 0.04 0.00 13 6 0.01 0.00 0.00 0.03 -0.06 0.00 0.03 -0.03 0.00 14 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.04 0.04 0.00 15 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 17 1 0.36 0.30 0.00 -0.18 -0.07 0.00 0.18 0.00 0.00 18 1 0.48 -0.04 0.00 -0.10 -0.05 0.00 0.22 0.04 0.00 19 1 0.34 0.33 0.00 0.22 0.24 0.00 -0.25 -0.15 0.00 20 1 0.40 -0.04 0.00 -0.02 0.14 0.00 -0.16 -0.12 0.00 21 1 -0.09 -0.06 0.00 -0.22 -0.17 0.00 0.31 0.24 0.00 22 1 -0.01 -0.04 0.00 0.28 0.00 0.00 0.31 0.00 0.00 23 1 0.00 -0.01 0.00 -0.19 0.07 -0.12 -0.14 0.04 -0.08 24 1 0.00 -0.01 0.00 -0.19 0.07 0.12 -0.14 0.04 0.08 25 1 0.01 -0.01 0.00 0.20 -0.18 0.00 0.16 -0.14 0.00 26 1 0.02 -0.01 0.01 0.15 -0.01 0.07 0.10 0.00 0.04 27 1 -0.01 0.00 0.00 -0.05 -0.01 0.00 -0.04 -0.01 0.00 28 1 0.02 -0.01 -0.01 0.15 -0.01 -0.07 0.10 0.00 -0.04 64 65 66 A A A Frequencies -- 1644.2702 1687.4677 1766.3078 Red. masses -- 5.8533 8.3819 11.7382 Frc consts -- 9.3239 14.0626 21.5767 IR Inten -- 475.8537 299.2457 350.3793 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.10 0.00 0.11 0.08 0.00 0.00 0.00 0.00 2 6 -0.30 0.01 0.00 -0.10 -0.03 0.00 -0.02 0.01 0.00 3 6 0.19 -0.01 0.00 -0.06 0.06 0.00 0.06 -0.02 0.00 4 6 -0.23 -0.10 0.00 -0.06 -0.07 0.00 -0.02 0.00 0.00 5 6 0.30 -0.01 0.00 0.09 0.02 0.00 0.02 0.00 0.00 6 6 -0.20 0.02 0.00 -0.08 -0.05 0.00 -0.01 0.00 0.00 7 8 0.01 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 8 6 -0.06 0.01 0.00 0.44 -0.16 0.00 -0.16 0.06 0.00 9 6 0.03 -0.02 0.00 -0.45 0.21 0.00 0.11 -0.14 0.00 10 7 0.09 -0.02 0.00 -0.11 0.01 0.00 0.02 -0.01 0.00 11 6 -0.16 0.06 0.00 0.27 -0.13 0.00 -0.04 -0.05 0.00 12 7 0.03 -0.01 0.00 -0.04 0.00 0.00 -0.04 -0.04 0.00 13 6 -0.03 -0.04 0.00 0.11 0.13 0.00 0.20 0.75 0.00 14 6 0.02 -0.02 0.00 -0.04 0.05 0.00 0.00 0.01 0.00 15 8 0.01 0.03 0.00 -0.03 -0.08 0.00 -0.11 -0.45 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.03 0.00 17 1 -0.11 -0.29 0.00 -0.09 -0.13 0.00 0.01 0.00 0.00 18 1 0.37 -0.13 0.00 0.09 -0.07 0.00 0.02 0.01 0.00 19 1 0.14 0.33 0.00 0.04 0.04 0.00 0.01 0.03 0.00 20 1 -0.34 0.13 0.00 -0.08 0.05 0.00 -0.02 0.00 0.00 21 1 0.12 0.10 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.08 0.01 0.00 -0.48 -0.11 0.00 0.19 0.06 0.00 23 1 0.06 -0.01 0.03 -0.08 0.01 -0.03 0.01 -0.01 0.01 24 1 0.06 -0.01 -0.03 -0.08 0.01 0.03 0.01 -0.01 -0.01 25 1 -0.08 0.07 0.00 0.12 -0.09 0.00 -0.02 0.02 0.00 26 1 -0.03 0.01 -0.02 0.01 -0.02 0.01 -0.14 -0.07 -0.04 27 1 0.04 0.00 0.00 -0.06 0.01 0.00 -0.09 0.06 0.00 28 1 -0.03 0.01 0.02 0.01 -0.02 -0.01 -0.14 -0.07 0.04 67 68 69 A A A Frequencies -- 3027.3399 3030.8646 3075.5640 Red. masses -- 1.0385 1.0349 1.0996 Frc consts -- 5.6074 5.6010 6.1283 IR Inten -- 1.2474 93.3932 6.7932 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 0.00 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 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 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 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.03 0.00 0.02 -0.01 0.00 0.00 0.00 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.01 0.00 0.04 -0.01 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 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 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 -0.34 0.05 0.48 -0.17 0.03 0.25 0.42 -0.07 -0.56 24 1 -0.34 0.05 -0.48 -0.17 0.03 -0.25 -0.42 0.07 -0.56 25 1 0.21 0.21 0.00 0.11 0.12 0.00 0.00 0.00 0.02 26 1 0.12 -0.12 -0.25 -0.23 0.23 0.48 -0.03 0.03 0.05 27 1 0.03 0.17 0.00 -0.06 -0.35 0.00 0.00 0.00 0.00 28 1 0.12 -0.12 0.25 -0.23 0.23 -0.48 0.03 -0.03 0.05 70 71 72 A A A Frequencies -- 3087.1367 3128.8825 3143.7171 Red. masses -- 1.1056 1.1007 1.0985 Frc consts -- 6.2079 6.3490 6.3965 IR Inten -- 24.7767 0.8747 4.5073 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 0.00 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 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 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 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 -0.05 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.09 0.00 0.09 0.00 0.00 0.00 0.00 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 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.04 -0.01 -0.05 0.00 0.00 0.00 0.12 -0.03 -0.19 24 1 -0.04 0.01 -0.05 0.00 0.00 0.00 0.12 -0.03 0.19 25 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.64 0.69 0.00 26 1 0.29 -0.29 -0.57 0.11 -0.09 -0.23 0.00 0.00 -0.01 27 1 0.00 0.00 0.02 -0.15 -0.91 0.00 0.00 -0.01 0.00 28 1 -0.29 0.29 -0.57 0.11 -0.09 0.23 0.00 0.00 0.01 73 74 75 A A A Frequencies -- 3149.4596 3152.5465 3175.5282 Red. masses -- 1.0874 1.0884 1.0934 Frc consts -- 6.3549 6.3732 6.4962 IR Inten -- 0.7491 22.5728 11.0304 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.06 0.05 0.00 0.03 -0.02 0.00 2 6 0.00 0.02 0.00 0.00 -0.03 0.00 -0.02 -0.08 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.19 0.18 0.00 0.66 -0.60 0.00 -0.28 0.25 0.00 18 1 -0.04 -0.19 0.00 0.06 0.32 0.00 0.18 0.90 0.00 19 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 21 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.07 0.94 0.00 0.02 0.31 0.00 0.01 0.09 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3188.8737 3214.5027 3830.1588 Red. masses -- 1.0902 1.0938 1.0661 Frc consts -- 6.5319 6.6590 9.2150 IR Inten -- 4.5659 8.9016 123.4830 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 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.00 -0.06 0.06 0.00 0.00 0.00 0.00 5 6 -0.02 -0.08 0.00 0.01 0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.18 -0.17 0.00 0.72 -0.65 0.00 0.00 0.00 0.00 20 1 0.21 0.94 0.00 -0.06 -0.24 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.66 -0.74 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 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 7 and mass 14.00307 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 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 216.08988 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1245.963097706.957968930.28770 X 0.99988 -0.01517 0.00000 Y 0.01517 0.99988 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06952 0.01124 0.00970 Rotational constants (GHZ): 1.44847 0.23417 0.20209 Zero-point vibrational energy 579106.8 (Joules/Mol) 138.40984 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.39 76.77 115.71 124.66 154.11 (Kelvin) 200.93 238.89 284.05 296.41 333.36 356.85 398.14 484.98 494.37 525.78 601.96 606.35 708.11 746.60 782.35 826.92 878.67 933.10 958.29 1035.38 1049.14 1096.78 1115.29 1161.41 1169.44 1236.35 1240.48 1343.18 1354.45 1385.71 1447.12 1453.60 1477.46 1496.88 1518.35 1623.42 1649.80 1651.59 1711.18 1721.76 1730.37 1801.22 1855.32 1879.07 1925.63 1971.33 1999.09 2014.23 2045.48 2102.06 2112.40 2125.61 2126.72 2158.01 2170.48 2216.88 2303.21 2327.56 2365.74 2427.89 2541.32 4355.66 4360.73 4425.05 4441.70 4501.76 4523.10 4531.36 4535.81 4568.87 4588.07 4624.95 5510.74 Zero-point correction= 0.220570 (Hartree/Particle) Thermal correction to Energy= 0.235267 Thermal correction to Enthalpy= 0.236211 Thermal correction to Gibbs Free Energy= 0.178246 Sum of electronic and zero-point Energies= -724.446928 Sum of electronic and thermal Energies= -724.432232 Sum of electronic and thermal Enthalpies= -724.431287 Sum of electronic and thermal Free Energies= -724.489253 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 147.632 55.237 121.998 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.015 Rotational 0.889 2.981 32.817 Vibrational 145.855 49.276 47.167 Vibration 1 0.595 1.979 4.947 Vibration 2 0.596 1.976 4.689 Vibration 3 0.600 1.962 3.881 Vibration 4 0.601 1.959 3.734 Vibration 5 0.606 1.944 3.321 Vibration 6 0.615 1.914 2.809 Vibration 7 0.624 1.884 2.480 Vibration 8 0.637 1.843 2.157 Vibration 9 0.640 1.831 2.079 Vibration 10 0.653 1.793 1.866 Vibration 11 0.662 1.766 1.745 Vibration 12 0.678 1.716 1.554 Vibration 13 0.718 1.601 1.226 Vibration 14 0.722 1.588 1.195 Vibration 15 0.739 1.543 1.099 Vibration 16 0.781 1.430 0.897 Vibration 17 0.784 1.424 0.887 Vibration 18 0.848 1.267 0.678 Vibration 19 0.874 1.208 0.612 Vibration 20 0.899 1.153 0.557 Vibration 21 0.931 1.086 0.495 Vibration 22 0.970 1.009 0.432 Q Log10(Q) Ln(Q) Total Bot 0.102969D-81 -81.987292 -188.782716 Total V=0 0.293565D+20 19.467704 44.826044 Vib (Bot) 0.248787D-96 -96.604172 -222.439327 Vib (Bot) 1 0.441514D+01 0.644944 1.485039 Vib (Bot) 2 0.387321D+01 0.588071 1.354084 Vib (Bot) 3 0.256065D+01 0.408351 0.940262 Vib (Bot) 4 0.237439D+01 0.375552 0.864741 Vib (Bot) 5 0.191324D+01 0.281769 0.648797 Vib (Bot) 6 0.145613D+01 0.163200 0.375782 Vib (Bot) 7 0.121528D+01 0.084677 0.194977 Vib (Bot) 8 0.101097D+01 0.004738 0.010909 Vib (Bot) 9 0.965607D+00 -0.015200 -0.034998 Vib (Bot) 10 0.849443D+00 -0.070866 -0.163175 Vib (Bot) 11 0.787634D+00 -0.103676 -0.238722 Vib (Bot) 12 0.695987D+00 -0.157399 -0.362425 Vib (Bot) 13 0.551886D+00 -0.258151 -0.594414 Vib (Bot) 14 0.539168D+00 -0.268276 -0.617728 Vib (Bot) 15 0.499737D+00 -0.301258 -0.693673 Vib (Bot) 16 0.420200D+00 -0.376544 -0.867025 Vib (Bot) 17 0.416192D+00 -0.380706 -0.876609 Vib (Bot) 18 0.336258D+00 -0.473327 -1.089876 Vib (Bot) 19 0.311371D+00 -0.506722 -1.166769 Vib (Bot) 20 0.290330D+00 -0.537108 -1.236737 Vib (Bot) 21 0.266528D+00 -0.574258 -1.322277 Vib (Bot) 22 0.241808D+00 -0.616529 -1.419610 Vib (V=0) 0.709289D+05 4.850823 11.169434 Vib (V=0) 1 0.494336D+01 0.694022 1.598045 Vib (V=0) 2 0.440535D+01 0.643981 1.482820 Vib (V=0) 3 0.310901D+01 0.492622 1.134305 Vib (V=0) 4 0.292646D+01 0.466343 1.073795 Vib (V=0) 5 0.247749D+01 0.394013 0.907248 Vib (V=0) 6 0.203958D+01 0.309541 0.712745 Vib (V=0) 7 0.181412D+01 0.258666 0.595601 Vib (V=0) 8 0.162786D+01 0.211616 0.487264 Vib (V=0) 9 0.158738D+01 0.200681 0.462085 Vib (V=0) 10 0.148567D+01 0.171923 0.395868 Vib (V=0) 11 0.143293D+01 0.156226 0.359725 Vib (V=0) 12 0.135697D+01 0.132570 0.305254 Vib (V=0) 13 0.124470D+01 0.095065 0.218894 Vib (V=0) 14 0.123532D+01 0.091781 0.211334 Vib (V=0) 15 0.120692D+01 0.081679 0.188072 Vib (V=0) 16 0.115312D+01 0.061875 0.142473 Vib (V=0) 17 0.115055D+01 0.060906 0.140240 Vib (V=0) 18 0.110255D+01 0.042399 0.097628 Vib (V=0) 19 0.108903D+01 0.037038 0.085284 Vib (V=0) 20 0.107818D+01 0.032691 0.075274 Vib (V=0) 21 0.106660D+01 0.028002 0.064477 Vib (V=0) 22 0.105540D+01 0.023418 0.053922 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.124855D+09 8.096407 18.642666 Rotational 0.331492D+07 6.520473 15.013944 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003211 -0.000009572 0.000000000 2 6 0.000012307 0.000002224 0.000000000 3 6 0.000002038 0.000009846 0.000000000 4 6 -0.000018663 -0.000008427 0.000000000 5 6 0.000045823 0.000000810 0.000000000 6 6 -0.000081765 -0.000027399 0.000000000 7 8 0.000056522 0.000013191 0.000000000 8 6 0.000017141 -0.000083221 0.000000000 9 6 -0.000088406 0.000157339 0.000000006 10 7 0.000085421 -0.000076012 -0.000000005 11 6 -0.000145382 -0.000073669 -0.000000031 12 7 -0.000016607 0.000082389 -0.000000051 13 6 0.000145038 0.000027947 -0.000000001 14 6 0.000030034 -0.000021017 -0.000000046 15 8 -0.000049615 -0.000012846 0.000000000 16 6 0.000031048 0.000000634 0.000000533 17 1 0.000001653 -0.000001095 0.000000000 18 1 -0.000004035 -0.000002418 0.000000000 19 1 0.000006523 -0.000003775 0.000000000 20 1 -0.000003800 -0.000007716 0.000000000 21 1 0.000000580 -0.000008425 0.000000000 22 1 -0.000006077 0.000012982 -0.000000001 23 1 0.000004553 0.000006526 -0.000000228 24 1 0.000004576 0.000006470 0.000000265 25 1 0.000002795 0.000003831 0.000000034 26 1 -0.000008276 0.000004507 -0.000001176 27 1 -0.000011799 0.000002245 -0.000000059 28 1 -0.000008416 0.000004647 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157339 RMS 0.000039011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087784 RMS 0.000019711 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. Eigenvalues --- 0.00058 0.00152 0.00384 0.00586 0.00728 Eigenvalues --- 0.01083 0.01549 0.01642 0.01672 0.01791 Eigenvalues --- 0.02049 0.02091 0.02167 0.02200 0.02419 Eigenvalues --- 0.02712 0.02757 0.02856 0.03039 0.03674 Eigenvalues --- 0.04598 0.05570 0.05610 0.05966 0.06302 Eigenvalues --- 0.10822 0.11347 0.11874 0.12291 0.12357 Eigenvalues --- 0.12619 0.12735 0.12829 0.14327 0.15145 Eigenvalues --- 0.15617 0.16410 0.16780 0.17399 0.17718 Eigenvalues --- 0.18339 0.18872 0.19245 0.20062 0.20870 Eigenvalues --- 0.22161 0.22812 0.25546 0.27054 0.29123 Eigenvalues --- 0.30259 0.31831 0.32189 0.32960 0.33010 Eigenvalues --- 0.33400 0.33623 0.33936 0.34528 0.34964 Eigenvalues --- 0.35181 0.35240 0.35692 0.35883 0.36444 Eigenvalues --- 0.37116 0.37409 0.39690 0.40287 0.41700 Eigenvalues --- 0.44778 0.45085 0.47053 0.51003 0.52895 Eigenvalues --- 0.56809 0.58161 0.796531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 25.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029077 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62296 -0.00001 0.00000 -0.00003 -0.00003 2.62293 R2 2.63966 -0.00001 0.00000 -0.00001 -0.00001 2.63964 R3 2.05228 0.00000 0.00000 0.00000 0.00000 2.05227 R4 2.65978 0.00001 0.00000 0.00003 0.00003 2.65981 R5 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R6 2.66967 0.00000 0.00000 -0.00001 -0.00001 2.66966 R7 2.73726 0.00002 0.00000 0.00000 0.00000 2.73726 R8 2.61530 0.00002 0.00000 0.00006 0.00006 2.61537 R9 2.04387 -0.00001 0.00000 0.00000 0.00000 2.04386 R10 2.64382 -0.00002 0.00000 -0.00007 -0.00007 2.64375 R11 2.04734 0.00000 0.00000 -0.00002 -0.00002 2.04732 R12 2.57856 0.00006 0.00000 0.00017 0.00017 2.57873 R13 1.82024 0.00000 0.00000 0.00000 0.00000 1.82024 R14 2.56073 0.00006 0.00000 0.00016 0.00016 2.56089 R15 2.05478 -0.00001 0.00000 -0.00005 -0.00005 2.05473 R16 2.64995 -0.00009 0.00000 -0.00035 -0.00035 2.64960 R17 2.81363 -0.00005 0.00000 -0.00021 -0.00021 2.81342 R18 2.45404 0.00008 0.00000 0.00026 0.00026 2.45430 R19 2.63035 -0.00009 0.00000 -0.00037 -0.00037 2.62998 R20 2.81503 -0.00003 0.00000 -0.00010 -0.00010 2.81493 R21 2.65269 0.00002 0.00000 0.00023 0.00023 2.65292 R22 2.74179 0.00000 0.00000 -0.00005 -0.00005 2.74174 R23 2.29934 0.00003 0.00000 0.00003 0.00003 2.29937 R24 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R25 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R26 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R27 2.06547 0.00000 0.00000 0.00001 0.00001 2.06548 R28 2.06021 0.00000 0.00000 0.00001 0.00001 2.06022 R29 2.06547 0.00000 0.00000 0.00001 0.00001 2.06548 A1 2.08702 0.00000 0.00000 -0.00003 -0.00003 2.08699 A2 2.09849 0.00001 0.00000 0.00007 0.00007 2.09856 A3 2.09767 -0.00001 0.00000 -0.00004 -0.00004 2.09763 A4 2.12189 0.00001 0.00000 0.00000 0.00000 2.12190 A5 2.07998 0.00000 0.00000 0.00002 0.00002 2.08000 A6 2.08131 0.00000 0.00000 -0.00002 -0.00002 2.08129 A7 2.05447 -0.00001 0.00000 0.00000 0.00000 2.05447 A8 2.06762 -0.00001 0.00000 0.00002 0.00002 2.06764 A9 2.16110 0.00001 0.00000 -0.00002 -0.00002 2.16108 A10 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A11 2.07335 0.00000 0.00000 0.00002 0.00002 2.07337 A12 2.09782 0.00000 0.00000 -0.00002 -0.00002 2.09780 A13 2.09707 0.00000 0.00000 -0.00004 -0.00004 2.09702 A14 2.11296 0.00000 0.00000 -0.00004 -0.00004 2.11293 A15 2.07315 0.00001 0.00000 0.00008 0.00008 2.07323 A16 2.09390 0.00001 0.00000 0.00007 0.00007 2.09397 A17 2.14092 -0.00001 0.00000 -0.00006 -0.00006 2.14087 A18 2.04836 0.00000 0.00000 -0.00001 -0.00001 2.04835 A19 1.91921 0.00000 0.00000 -0.00004 -0.00004 1.91917 A20 2.27063 0.00002 0.00000 -0.00005 -0.00005 2.27058 A21 2.02291 0.00000 0.00000 0.00009 0.00009 2.02300 A22 1.98965 -0.00001 0.00000 -0.00004 -0.00004 1.98961 A23 2.24498 0.00006 0.00000 0.00035 0.00035 2.24534 A24 2.13345 -0.00007 0.00000 -0.00044 -0.00044 2.13300 A25 1.90475 0.00001 0.00000 0.00009 0.00009 1.90484 A26 1.85531 -0.00001 0.00000 -0.00004 -0.00004 1.85527 A27 1.98936 0.00001 0.00000 0.00004 0.00004 1.98940 A28 2.17398 -0.00003 0.00000 -0.00026 -0.00026 2.17372 A29 2.11985 0.00002 0.00000 0.00022 0.00022 2.12007 A30 1.88348 -0.00003 0.00000 -0.00009 -0.00009 1.88339 A31 2.24084 0.00003 0.00000 0.00013 0.00013 2.24096 A32 2.15887 0.00000 0.00000 -0.00004 -0.00004 2.15883 A33 1.79188 0.00002 0.00000 0.00000 0.00000 1.79187 A34 2.29924 0.00004 0.00000 0.00030 0.00030 2.29955 A35 2.19206 -0.00006 0.00000 -0.00030 -0.00030 2.19177 A36 1.94057 0.00000 0.00000 0.00004 0.00004 1.94061 A37 1.94057 0.00000 0.00000 0.00004 0.00004 1.94061 A38 1.90110 0.00000 0.00000 -0.00002 -0.00002 1.90109 A39 1.87462 0.00000 0.00000 -0.00002 -0.00002 1.87460 A40 1.90316 0.00000 0.00000 -0.00003 -0.00003 1.90313 A41 1.90316 0.00000 0.00000 -0.00003 -0.00003 1.90313 A42 1.94378 0.00001 0.00000 0.00006 0.00006 1.94384 A43 1.86675 0.00001 0.00000 0.00006 0.00006 1.86681 A44 1.94378 0.00001 0.00000 0.00006 0.00006 1.94384 A45 1.90120 -0.00001 0.00000 -0.00005 -0.00005 1.90115 A46 1.90596 -0.00001 0.00000 -0.00007 -0.00007 1.90589 A47 1.90120 -0.00001 0.00000 -0.00005 -0.00005 1.90115 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -2.09765 0.00000 0.00000 0.00002 0.00002 -2.09763 D48 2.09765 0.00000 0.00000 -0.00002 -0.00002 2.09763 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.04394 0.00000 0.00000 0.00002 0.00002 1.04396 D51 -1.04394 0.00000 0.00000 -0.00002 -0.00002 -1.04396 D52 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -1.06612 0.00000 0.00000 0.00001 0.00001 -1.06611 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 1.06612 0.00000 0.00000 0.00000 0.00000 1.06611 D60 2.07547 0.00000 0.00000 0.00001 0.00001 2.07548 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -2.07548 0.00000 0.00000 0.00000 0.00000 -2.07548 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001057 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-1.165435D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,17) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4075 -DE/DX = 0.0 ! ! R5 R(2,18) 1.0848 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4127 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4485 -DE/DX = 0.0 ! ! R8 R(4,5) 1.384 -DE/DX = 0.0 ! ! R9 R(4,19) 1.0816 -DE/DX = 0.0 ! ! R10 R(5,6) 1.399 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3645 -DE/DX = 0.0001 ! ! R13 R(7,21) 0.9632 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3551 -DE/DX = 0.0001 ! ! R15 R(8,22) 1.0873 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4023 -DE/DX = -0.0001 ! ! R17 R(9,13) 1.4889 -DE/DX = 0.0 ! ! R18 R(10,11) 1.2986 -DE/DX = 0.0001 ! ! R19 R(11,12) 1.3919 -DE/DX = -0.0001 ! ! R20 R(11,14) 1.4896 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4037 -DE/DX = 0.0 ! ! R22 R(12,16) 1.4509 -DE/DX = 0.0 ! ! R23 R(13,15) 1.2168 -DE/DX = 0.0 ! ! R24 R(14,23) 1.0947 -DE/DX = 0.0 ! ! R25 R(14,24) 1.0947 -DE/DX = 0.0 ! ! R26 R(14,25) 1.0886 -DE/DX = 0.0 ! ! R27 R(16,26) 1.093 -DE/DX = 0.0 ! ! R28 R(16,27) 1.0902 -DE/DX = 0.0 ! ! R29 R(16,28) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5777 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.2347 -DE/DX = 0.0 ! ! A3 A(6,1,17) 120.1876 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5756 -DE/DX = 0.0 ! ! A5 A(1,2,18) 119.1742 -DE/DX = 0.0 ! ! A6 A(3,2,18) 119.2503 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7122 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.4659 -DE/DX = 0.0 ! ! A9 A(4,3,8) 123.8219 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0099 -DE/DX = 0.0 ! ! A11 A(3,4,19) 118.7941 -DE/DX = 0.0 ! ! A12 A(5,4,19) 120.196 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.153 -DE/DX = 0.0 ! ! A14 A(4,5,20) 121.0639 -DE/DX = 0.0 ! ! A15 A(6,5,20) 118.783 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9716 -DE/DX = 0.0 ! ! A17 A(1,6,7) 122.6658 -DE/DX = 0.0 ! ! A18 A(5,6,7) 117.3626 -DE/DX = 0.0 ! ! A19 A(6,7,21) 109.9627 -DE/DX = 0.0 ! ! A20 A(3,8,9) 130.0973 -DE/DX = 0.0 ! ! A21 A(3,8,22) 115.9043 -DE/DX = 0.0 ! ! A22 A(9,8,22) 113.9985 -DE/DX = 0.0 ! ! A23 A(8,9,10) 128.628 -DE/DX = 0.0001 ! ! A24 A(8,9,13) 122.2377 -DE/DX = -0.0001 ! ! A25 A(10,9,13) 109.1343 -DE/DX = 0.0 ! ! A26 A(9,10,11) 106.3017 -DE/DX = 0.0 ! ! A27 A(10,11,12) 113.9817 -DE/DX = 0.0 ! ! A28 A(10,11,14) 124.5598 -DE/DX = 0.0 ! ! A29 A(12,11,14) 121.4584 -DE/DX = 0.0 ! ! A30 A(11,12,13) 107.9153 -DE/DX = 0.0 ! ! A31 A(11,12,16) 128.3905 -DE/DX = 0.0 ! ! A32 A(13,12,16) 123.6942 -DE/DX = 0.0 ! ! A33 A(9,13,12) 102.667 -DE/DX = 0.0 ! ! A34 A(9,13,15) 131.737 -DE/DX = 0.0 ! ! A35 A(12,13,15) 125.596 -DE/DX = -0.0001 ! ! A36 A(11,14,23) 111.1863 -DE/DX = 0.0 ! ! A37 A(11,14,24) 111.1864 -DE/DX = 0.0 ! ! A38 A(11,14,25) 108.9251 -DE/DX = 0.0 ! ! A39 A(23,14,24) 107.4077 -DE/DX = 0.0 ! ! A40 A(23,14,25) 109.0428 -DE/DX = 0.0 ! ! A41 A(24,14,25) 109.0428 -DE/DX = 0.0 ! ! A42 A(12,16,26) 111.3704 -DE/DX = 0.0 ! ! A43 A(12,16,27) 106.9572 -DE/DX = 0.0 ! ! A44 A(12,16,28) 111.3705 -DE/DX = 0.0 ! ! A45 A(26,16,27) 108.9306 -DE/DX = 0.0 ! ! A46 A(26,16,28) 109.2037 -DE/DX = 0.0 ! ! A47 A(27,16,28) 108.9307 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 180.0 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -180.0 -DE/DX = 0.0 ! ! D4 D(17,1,2,18) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0 -DE/DX = 0.0 ! ! D11 D(18,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(18,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,19) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,8,9) 180.0 -DE/DX = 0.0 ! ! D18 D(2,3,8,22) 0.0 -DE/DX = 0.0 ! ! D19 D(4,3,8,9) 0.0 -DE/DX = 0.0 ! ! D20 D(4,3,8,22) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,20) 180.0 -DE/DX = 0.0 ! ! D23 D(19,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(19,4,5,20) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(20,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(20,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(1,6,7,21) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,21) 180.0 -DE/DX = 0.0 ! ! D31 D(3,8,9,10) 0.0 -DE/DX = 0.0 ! ! D32 D(3,8,9,13) 180.0 -DE/DX = 0.0 ! ! D33 D(22,8,9,10) -180.0 -DE/DX = 0.0 ! ! D34 D(22,8,9,13) 0.0 -DE/DX = 0.0 ! ! D35 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D36 D(13,9,10,11) 0.0 -DE/DX = 0.0 ! ! D37 D(8,9,13,12) -180.0 -DE/DX = 0.0 ! ! D38 D(8,9,13,15) 0.0 -DE/DX = 0.0 ! ! D39 D(10,9,13,12) 0.0 -DE/DX = 0.0 ! ! D40 D(10,9,13,15) 180.0 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) 180.0 -DE/DX = 0.0 ! ! D43 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D44 D(10,11,12,16) 180.0 -DE/DX = 0.0 ! ! D45 D(14,11,12,13) 180.0 -DE/DX = 0.0 ! ! D46 D(14,11,12,16) 0.0 -DE/DX = 0.0 ! ! D47 D(10,11,14,23) -120.1865 -DE/DX = 0.0 ! ! D48 D(10,11,14,24) 120.1867 -DE/DX = 0.0 ! ! D49 D(10,11,14,25) 0.0001 -DE/DX = 0.0 ! ! D50 D(12,11,14,23) 59.8135 -DE/DX = 0.0 ! ! D51 D(12,11,14,24) -59.8133 -DE/DX = 0.0 ! ! D52 D(12,11,14,25) 180.0001 -DE/DX = 0.0 ! ! D53 D(11,12,13,9) 0.0 -DE/DX = 0.0 ! ! D54 D(11,12,13,15) 180.0 -DE/DX = 0.0 ! ! D55 D(16,12,13,9) 180.0 -DE/DX = 0.0 ! ! D56 D(16,12,13,15) 0.0 -DE/DX = 0.0 ! ! D57 D(11,12,16,26) -61.0843 -DE/DX = 0.0 ! ! D58 D(11,12,16,27) 179.9999 -DE/DX = 0.0 ! ! D59 D(11,12,16,28) 61.084 -DE/DX = 0.0 ! ! D60 D(13,12,16,26) 118.9157 -DE/DX = 0.0 ! ! D61 D(13,12,16,27) -0.0001 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 470 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 29 18:24:22 2009.