Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/18700/Gau-3565.inp -scrdir=/home/scan-user-1/run/18700/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 3566. 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.3075387.cx1/rwf ---------------------------------------- # opt freq hf/6-31g(d) geom=connectivity ---------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 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 3.84945 -1.02198 0. C 2.52906 -1.43581 0. C 1.47722 -0.5245 0. C 1.79564 0.84073 0. C 3.10526 1.2636 0. C 4.13906 0.33239 0. O 5.40177 0.80468 0. C 0.10939 -1.04422 0. C -1.05671 -0.39978 0. N -1.3148 0.98105 0. C -2.57819 1.10836 0. N -3.27743 -0.08858 0. C -2.35691 -1.11741 0. C -3.29479 2.41754 0. O -2.6062 -2.28721 0. C -4.70942 -0.28344 0. H 4.64459 -1.74822 0. H 2.3162 -2.4904 0. H 1.00489 1.56371 0. H 3.35055 2.30924 0. H 6.02699 0.0932 0. H 0.02117 -2.11718 0. H -3.92742 2.51139 0.87694 H -3.92742 2.51139 -0.87694 H -2.56658 3.21494 0. H -5.16446 0.1498 0.88274 H -4.88721 -1.34761 0. H -5.16446 0.1498 -0.88274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3837 estimate D2E/DX2 ! ! R2 R(1,6) 1.385 estimate D2E/DX2 ! ! R3 R(1,17) 1.0769 estimate D2E/DX2 ! ! R4 R(2,3) 1.3917 estimate D2E/DX2 ! ! R5 R(2,18) 1.0759 estimate D2E/DX2 ! ! R6 R(3,4) 1.4019 estimate D2E/DX2 ! ! R7 R(3,8) 1.4632 estimate D2E/DX2 ! ! R8 R(4,5) 1.3762 estimate D2E/DX2 ! ! R9 R(4,19) 1.0714 estimate D2E/DX2 ! ! R10 R(5,6) 1.3914 estimate D2E/DX2 ! ! R11 R(5,20) 1.074 estimate D2E/DX2 ! ! R12 R(6,7) 1.3481 estimate D2E/DX2 ! ! R13 R(7,21) 0.9472 estimate D2E/DX2 ! ! R14 R(8,9) 1.3323 estimate D2E/DX2 ! ! R15 R(8,22) 1.0766 estimate D2E/DX2 ! ! R16 R(9,10) 1.4047 estimate D2E/DX2 ! ! R17 R(9,13) 1.4851 estimate D2E/DX2 ! ! R18 R(10,11) 1.2698 estimate D2E/DX2 ! ! R19 R(11,12) 1.3862 estimate D2E/DX2 ! ! R20 R(11,14) 1.4925 estimate D2E/DX2 ! ! R21 R(12,13) 1.3805 estimate D2E/DX2 ! ! R22 R(12,16) 1.4452 estimate D2E/DX2 ! ! R23 R(13,15) 1.1961 estimate D2E/DX2 ! ! R24 R(14,23) 1.0854 estimate D2E/DX2 ! ! R25 R(14,24) 1.0854 estimate D2E/DX2 ! ! R26 R(14,25) 1.0799 estimate D2E/DX2 ! ! R27 R(16,26) 1.0835 estimate D2E/DX2 ! ! R28 R(16,27) 1.0789 estimate D2E/DX2 ! ! R29 R(16,28) 1.0835 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.4716 estimate D2E/DX2 ! ! A2 A(2,1,17) 120.191 estimate D2E/DX2 ! ! A3 A(6,1,17) 120.3375 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6928 estimate D2E/DX2 ! ! A5 A(1,2,18) 118.8126 estimate D2E/DX2 ! ! A6 A(3,2,18) 119.4946 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.7769 estimate D2E/DX2 ! ! A8 A(2,3,8) 118.2894 estimate D2E/DX2 ! ! A9 A(4,3,8) 123.9337 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.024 estimate D2E/DX2 ! ! A11 A(3,4,19) 119.3078 estimate D2E/DX2 ! ! A12 A(5,4,19) 119.6681 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0934 estimate D2E/DX2 ! ! A14 A(4,5,20) 121.0976 estimate D2E/DX2 ! ! A15 A(6,5,20) 118.8089 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9413 estimate D2E/DX2 ! ! A17 A(1,6,7) 122.577 estimate D2E/DX2 ! ! A18 A(5,6,7) 117.4816 estimate D2E/DX2 ! ! A19 A(6,7,21) 110.8006 estimate D2E/DX2 ! ! A20 A(3,8,9) 130.2676 estimate D2E/DX2 ! ! A21 A(3,8,22) 115.5056 estimate D2E/DX2 ! ! A22 A(9,8,22) 114.2269 estimate D2E/DX2 ! ! A23 A(8,9,10) 129.5146 estimate D2E/DX2 ! ! A24 A(8,9,13) 122.1766 estimate D2E/DX2 ! ! A25 A(10,9,13) 108.3088 estimate D2E/DX2 ! ! A26 A(9,10,11) 106.3413 estimate D2E/DX2 ! ! A27 A(10,11,12) 114.5391 estimate D2E/DX2 ! ! A28 A(10,11,14) 124.449 estimate D2E/DX2 ! ! A29 A(12,11,14) 121.0119 estimate D2E/DX2 ! ! A30 A(11,12,13) 107.8869 estimate D2E/DX2 ! ! A31 A(11,12,16) 128.0419 estimate D2E/DX2 ! ! A32 A(13,12,16) 124.0712 estimate D2E/DX2 ! ! A33 A(9,13,12) 102.9239 estimate D2E/DX2 ! ! A34 A(9,13,15) 130.9257 estimate D2E/DX2 ! ! A35 A(12,13,15) 126.1503 estimate D2E/DX2 ! ! A36 A(11,14,23) 110.8365 estimate D2E/DX2 ! ! A37 A(11,14,24) 110.8365 estimate D2E/DX2 ! ! A38 A(11,14,25) 108.9017 estimate D2E/DX2 ! ! A39 A(23,14,24) 107.7936 estimate D2E/DX2 ! ! A40 A(23,14,25) 109.2207 estimate D2E/DX2 ! ! A41 A(24,14,25) 109.2207 estimate D2E/DX2 ! ! A42 A(12,16,26) 111.2367 estimate D2E/DX2 ! ! A43 A(12,16,27) 107.2333 estimate D2E/DX2 ! ! A44 A(12,16,28) 111.2366 estimate D2E/DX2 ! ! A45 A(26,16,27) 108.9765 estimate D2E/DX2 ! ! A46 A(26,16,28) 109.117 estimate D2E/DX2 ! ! A47 A(27,16,28) 108.9765 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) -0.0001 estimate D2E/DX2 ! ! D39 D(10,9,13,12) 0.0001 estimate D2E/DX2 ! ! D40 D(10,9,13,15) 179.9999 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) -120.1748 estimate D2E/DX2 ! ! D48 D(10,11,14,24) 120.1749 estimate D2E/DX2 ! ! D49 D(10,11,14,25) 0.0001 estimate D2E/DX2 ! ! D50 D(12,11,14,23) 59.8252 estimate D2E/DX2 ! ! D51 D(12,11,14,24) -59.8251 estimate D2E/DX2 ! ! D52 D(12,11,14,25) -179.9999 estimate D2E/DX2 ! ! D53 D(11,12,13,9) -0.0001 estimate D2E/DX2 ! ! D54 D(11,12,13,15) -179.9999 estimate D2E/DX2 ! ! D55 D(16,12,13,9) 180.0 estimate D2E/DX2 ! ! D56 D(16,12,13,15) 0.0001 estimate D2E/DX2 ! ! D57 D(11,12,16,26) -60.9344 estimate D2E/DX2 ! ! D58 D(11,12,16,27) 179.9999 estimate D2E/DX2 ! ! D59 D(11,12,16,28) 60.9343 estimate D2E/DX2 ! ! D60 D(13,12,16,26) 119.0656 estimate D2E/DX2 ! ! D61 D(13,12,16,27) -0.0001 estimate D2E/DX2 ! ! D62 D(13,12,16,28) -119.0658 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 3.849452 -1.021978 0.000000 2 6 0 2.529055 -1.435807 0.000000 3 6 0 1.477218 -0.524498 0.000000 4 6 0 1.795637 0.840726 0.000000 5 6 0 3.105255 1.263603 0.000000 6 6 0 4.139060 0.332393 0.000000 7 8 0 5.401765 0.804678 0.000000 8 6 0 0.109391 -1.044224 0.000000 9 6 0 -1.056708 -0.399775 0.000000 10 7 0 -1.314802 0.981048 0.000000 11 6 0 -2.578187 1.108356 0.000000 12 7 0 -3.277432 -0.088584 0.000000 13 6 0 -2.356914 -1.117408 0.000001 14 6 0 -3.294794 2.417543 0.000000 15 8 0 -2.606199 -2.287212 0.000000 16 6 0 -4.709420 -0.283435 0.000000 17 1 0 4.644586 -1.748223 0.000000 18 1 0 2.316203 -2.490397 0.000000 19 1 0 1.004887 1.563705 0.000000 20 1 0 3.350551 2.309238 0.000000 21 1 0 6.026988 0.093195 0.000000 22 1 0 0.021168 -2.117180 0.000000 23 1 0 -3.927418 2.511387 0.876936 24 1 0 -3.927420 2.511386 -0.876935 25 1 0 -2.566583 3.214939 -0.000001 26 1 0 -5.164455 0.149802 0.882739 27 1 0 -4.887208 -1.347606 -0.000001 28 1 0 -5.164455 0.149804 -0.882739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383728 0.000000 3 C 2.423836 1.391706 0.000000 4 C 2.772692 2.391758 1.401866 0.000000 5 C 2.403687 2.760221 2.418224 1.376199 0.000000 6 C 1.384989 2.391369 2.796366 2.397923 1.391368 7 O 2.397154 3.643108 4.143522 3.606308 2.341916 8 C 3.740127 2.451145 1.463238 2.529123 3.781702 9 C 4.945457 3.732433 2.536994 3.110420 4.482049 10 N 5.539100 4.540531 3.172073 3.113603 4.429079 11 C 6.771474 5.705847 4.371787 4.382004 5.685562 12 N 7.187747 5.960730 4.774591 5.157484 6.524347 13 C 6.207100 4.896332 3.879705 4.591075 5.958566 14 C 7.929096 6.983232 5.606042 5.329056 6.503246 15 O 6.578468 5.205355 4.447635 5.400014 6.725250 16 C 8.590677 7.329630 6.191333 6.601477 7.966334 17 H 1.076880 2.138475 3.395545 3.849567 3.382401 18 H 2.122995 1.075856 2.137441 3.371553 3.836029 19 H 3.844126 3.364545 2.140955 1.071440 2.121699 20 H 3.368368 3.834086 3.396975 2.138758 1.074022 21 H 2.446482 3.817510 4.591509 4.296875 3.147440 22 H 3.981862 2.598801 2.157943 3.449340 4.576165 23 H 8.586815 7.618097 6.260647 6.026067 7.196143 24 H 8.586816 7.618098 6.260648 6.026068 7.196144 25 H 7.688756 6.898910 5.507787 4.966473 5.998121 26 H 9.132514 7.904649 6.733924 7.049786 8.390941 27 H 8.742726 7.416787 6.417431 7.032014 8.408203 28 H 9.132514 7.904650 6.733924 7.049786 8.390940 6 7 8 9 10 6 C 0.000000 7 O 1.348138 0.000000 8 C 4.258322 5.606038 0.000000 9 C 5.247102 6.569823 1.332329 0.000000 10 N 5.492300 6.718882 2.475894 1.404737 0.000000 11 C 6.761917 7.985728 3.443352 2.142279 1.269783 12 N 7.428430 8.725043 3.519065 2.242422 2.235180 13 C 6.655795 7.993217 2.467391 1.485104 2.342971 14 C 7.720754 8.844856 4.855132 3.598098 2.446198 15 O 7.236080 8.584129 2.986545 2.441995 3.514147 16 C 8.869884 10.169565 4.878498 3.654564 3.622478 17 H 2.141149 2.662822 4.589511 5.858589 6.554634 18 H 3.360201 4.514223 2.638453 3.968278 5.023458 19 H 3.367368 4.461912 2.757391 2.847003 2.391745 20 H 2.128300 2.543851 4.663778 5.173266 4.850733 21 H 1.903021 0.947160 6.025917 7.100829 7.395280 22 H 4.791393 6.122751 1.076577 2.027633 3.373994 23 H 8.401494 9.524470 5.450432 4.181490 3.152256 24 H 8.401495 9.524472 5.450433 4.181490 3.152257 25 H 7.298953 8.324898 5.030040 3.917382 2.560708 26 H 9.347083 10.623234 5.478903 4.237316 4.036090 27 H 9.181280 10.511674 5.005801 3.946025 4.264354 28 H 9.347083 10.623234 5.478903 4.237316 4.036090 11 12 13 14 15 11 C 0.000000 12 N 1.386221 0.000000 13 C 2.236736 1.380519 0.000000 14 C 1.492480 2.506187 3.657253 0.000000 15 O 3.395684 2.298808 1.196070 4.754880 0.000000 16 C 2.545434 1.445184 2.495956 3.049008 2.904937 17 H 7.767142 8.093996 7.029860 8.965900 7.270790 18 H 6.075037 6.087484 4.870639 7.454607 4.926594 19 H 3.611892 4.590023 4.300008 4.383640 5.279157 20 H 6.049136 7.048383 6.657106 6.646228 7.523977 21 H 8.664848 9.306196 8.470854 9.607196 8.955348 22 H 4.142551 3.872462 2.579693 5.617768 2.632863 23 H 2.134933 2.819813 4.050142 1.085374 5.053829 24 H 2.134933 2.819813 4.050142 1.085374 5.053829 25 H 2.106615 3.379138 4.337418 1.079876 5.502294 26 H 2.896003 2.096881 3.204268 3.068796 3.641832 27 H 3.370953 2.043652 2.540744 4.088047 2.466954 28 H 2.896003 2.096882 3.204269 3.068795 3.641833 16 17 18 19 20 16 C 0.000000 17 H 9.468000 0.000000 18 H 7.364106 2.443806 0.000000 19 H 6.005433 4.921004 4.260903 0.000000 20 H 8.466705 4.258816 4.909824 2.461292 0.000000 21 H 10.743012 2.302576 4.521601 5.232963 3.474789 22 H 5.073567 4.638116 2.325183 3.810068 5.538769 23 H 3.031761 9.612104 8.047960 5.098505 7.333397 24 H 3.031759 9.612105 8.047961 5.098506 7.333399 25 H 4.102484 8.754081 7.509491 3.934714 5.986048 26 H 1.083503 10.029906 7.981862 6.390550 8.828801 27 H 1.078920 9.540209 7.293497 6.572101 9.012945 28 H 1.083504 10.029906 7.981863 6.390550 8.828800 21 22 23 24 25 21 H 0.000000 22 H 6.399659 0.000000 23 H 10.281385 6.146868 0.000000 24 H 10.281386 6.146868 1.753871 0.000000 25 H 9.143016 5.926884 1.765184 1.765185 0.000000 26 H 11.226345 5.727925 2.665967 3.194337 4.113786 27 H 11.008886 4.968340 4.072105 4.072103 5.118800 28 H 11.226345 5.727925 3.194337 2.665963 4.113784 26 27 28 26 H 0.000000 27 H 1.760206 0.000000 28 H 1.765478 1.760207 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 3.849452 -1.021978 0.000000 2 6 0 2.529055 -1.435807 0.000000 3 6 0 1.477218 -0.524498 0.000000 4 6 0 1.795637 0.840726 0.000000 5 6 0 3.105255 1.263603 0.000000 6 6 0 4.139060 0.332393 0.000000 7 8 0 5.401765 0.804678 0.000000 8 6 0 0.109391 -1.044224 0.000000 9 6 0 -1.056708 -0.399775 0.000000 10 7 0 -1.314802 0.981048 0.000000 11 6 0 -2.578187 1.108356 0.000000 12 7 0 -3.277432 -0.088584 0.000000 13 6 0 -2.356914 -1.117408 0.000000 14 6 0 -3.294794 2.417543 0.000000 15 8 0 -2.606199 -2.287212 0.000000 16 6 0 -4.709420 -0.283435 0.000000 17 1 0 4.644586 -1.748223 0.000000 18 1 0 2.316203 -2.490397 0.000000 19 1 0 1.004887 1.563705 0.000000 20 1 0 3.350551 2.309238 0.000000 21 1 0 6.026988 0.093195 0.000000 22 1 0 0.021168 -2.117180 0.000000 23 1 0 -3.927418 2.511387 0.876936 24 1 0 -3.927420 2.511386 -0.876935 25 1 0 -2.566583 3.214939 -0.000001 26 1 0 -5.164455 0.149802 0.882739 27 1 0 -4.887208 -1.347606 -0.000001 28 1 0 -5.164455 0.149804 -0.882739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4764229 0.2359414 0.2039441 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1011.2102639251 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -720.043220840 A.U. after 16 cycles Convg = 0.5452D-08 -V/T = 2.0013 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.59806 -20.53317 -15.60850 -15.54872 -11.34852 Alpha occ. eigenvalues -- -11.32795 -11.30661 -11.27302 -11.25425 -11.25162 Alpha occ. eigenvalues -- -11.24630 -11.24489 -11.23601 -11.23429 -11.23110 Alpha occ. eigenvalues -- -11.22332 -1.41776 -1.40498 -1.33110 -1.20124 Alpha occ. eigenvalues -- -1.15842 -1.07821 -1.03458 -1.02352 -0.98279 Alpha occ. eigenvalues -- -0.97809 -0.87815 -0.85007 -0.82421 -0.77596 Alpha occ. eigenvalues -- -0.76154 -0.73885 -0.69936 -0.66711 -0.66620 Alpha occ. eigenvalues -- -0.65092 -0.62799 -0.61953 -0.60135 -0.59545 Alpha occ. eigenvalues -- -0.59455 -0.59190 -0.58244 -0.57023 -0.57001 Alpha occ. eigenvalues -- -0.56377 -0.54195 -0.52534 -0.50087 -0.48960 Alpha occ. eigenvalues -- -0.48529 -0.47431 -0.41685 -0.39895 -0.35302 Alpha occ. eigenvalues -- -0.34214 -0.27776 Alpha virt. eigenvalues -- 0.07361 0.14309 0.18608 0.21828 0.21937 Alpha virt. eigenvalues -- 0.22318 0.24816 0.27008 0.28084 0.28297 Alpha virt. eigenvalues -- 0.29225 0.31679 0.31846 0.32614 0.34146 Alpha virt. eigenvalues -- 0.34672 0.37410 0.38410 0.39277 0.39452 Alpha virt. eigenvalues -- 0.39918 0.44290 0.45718 0.48260 0.48987 Alpha virt. eigenvalues -- 0.50061 0.52317 0.52968 0.54444 0.57113 Alpha virt. eigenvalues -- 0.61549 0.64111 0.66701 0.69700 0.70916 Alpha virt. eigenvalues -- 0.71758 0.73579 0.73929 0.75054 0.75683 Alpha virt. eigenvalues -- 0.76194 0.76871 0.77586 0.78267 0.81642 Alpha virt. eigenvalues -- 0.82024 0.82488 0.82770 0.83493 0.84507 Alpha virt. eigenvalues -- 0.87236 0.87905 0.89208 0.89727 0.91189 Alpha virt. eigenvalues -- 0.92724 0.94443 0.96532 0.98454 0.98480 Alpha virt. eigenvalues -- 1.00681 1.02250 1.03113 1.03393 1.05264 Alpha virt. eigenvalues -- 1.07729 1.07837 1.09123 1.11701 1.12448 Alpha virt. eigenvalues -- 1.13443 1.14170 1.14340 1.15020 1.16432 Alpha virt. eigenvalues -- 1.16709 1.17011 1.18571 1.18893 1.19039 Alpha virt. eigenvalues -- 1.20392 1.22679 1.23761 1.24552 1.25220 Alpha virt. eigenvalues -- 1.26912 1.30983 1.32954 1.34177 1.34575 Alpha virt. eigenvalues -- 1.37309 1.38373 1.42945 1.44654 1.45264 Alpha virt. eigenvalues -- 1.49192 1.49465 1.49722 1.53044 1.54707 Alpha virt. eigenvalues -- 1.58175 1.58216 1.59675 1.60313 1.62867 Alpha virt. eigenvalues -- 1.63460 1.64644 1.67090 1.69541 1.72026 Alpha virt. eigenvalues -- 1.72670 1.73557 1.75202 1.77090 1.78000 Alpha virt. eigenvalues -- 1.79294 1.83574 1.88670 1.94880 1.97098 Alpha virt. eigenvalues -- 2.01088 2.02009 2.05555 2.05813 2.07733 Alpha virt. eigenvalues -- 2.08855 2.10342 2.12049 2.12148 2.13632 Alpha virt. eigenvalues -- 2.16079 2.17284 2.18817 2.21017 2.22880 Alpha virt. eigenvalues -- 2.26275 2.27344 2.30485 2.30843 2.32710 Alpha virt. eigenvalues -- 2.34815 2.36441 2.38684 2.39747 2.40780 Alpha virt. eigenvalues -- 2.41334 2.46071 2.46248 2.48424 2.50547 Alpha virt. eigenvalues -- 2.51742 2.56407 2.58925 2.59758 2.61238 Alpha virt. eigenvalues -- 2.63516 2.63910 2.64939 2.66250 2.67330 Alpha virt. eigenvalues -- 2.69586 2.75974 2.76927 2.79344 2.79636 Alpha virt. eigenvalues -- 2.83717 2.85159 2.90617 2.92575 2.93431 Alpha virt. eigenvalues -- 2.97695 2.97763 2.99093 3.02240 3.03199 Alpha virt. eigenvalues -- 3.04958 3.10908 3.10961 3.12897 3.19922 Alpha virt. eigenvalues -- 3.22494 3.30037 3.31399 3.33689 3.37684 Alpha virt. eigenvalues -- 3.41461 3.49264 3.60951 3.65067 3.73143 Alpha virt. eigenvalues -- 3.86286 4.36565 4.44338 4.51413 4.53921 Alpha virt. eigenvalues -- 4.55009 4.58359 4.59893 4.61857 4.68999 Alpha virt. eigenvalues -- 4.76055 4.79871 4.88342 4.93875 5.00350 Alpha virt. eigenvalues -- 5.19939 5.27800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078812 0.499988 -0.046191 -0.031738 -0.060248 0.558412 2 C 0.499988 4.925691 0.555436 -0.046109 -0.034098 -0.033350 3 C -0.046191 0.555436 4.782253 0.556086 -0.045142 -0.023483 4 C -0.031738 -0.046109 0.556086 4.922500 0.537345 -0.039817 5 C -0.060248 -0.034098 -0.045142 0.537345 4.978419 0.566806 6 C 0.558412 -0.033350 -0.023483 -0.039817 0.566806 4.368065 7 O -0.059014 0.004140 0.000074 0.001911 -0.047932 0.272131 8 C 0.004065 -0.041375 0.356087 -0.035298 0.004014 0.000043 9 C -0.000216 0.003766 -0.040413 -0.009634 -0.000126 0.000025 10 N -0.000006 0.000147 0.003528 -0.014562 -0.000020 0.000004 11 C 0.000000 0.000002 0.000201 0.000097 0.000002 0.000000 12 N 0.000000 0.000000 -0.000084 -0.000007 0.000000 0.000000 13 C 0.000000 -0.000125 0.003635 -0.000070 0.000000 0.000000 14 C 0.000000 0.000000 -0.000005 0.000017 0.000000 0.000000 15 O 0.000000 -0.000010 0.000380 0.000001 0.000000 0.000000 16 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 17 H 0.375395 -0.019921 0.001418 0.000191 0.002694 -0.034869 18 H -0.026074 0.375504 -0.031378 0.003123 0.000236 0.001128 19 H -0.000059 0.003479 -0.017611 0.365386 -0.029456 0.001957 20 H 0.003788 -0.000037 0.001686 -0.026989 0.378009 -0.029218 21 H 0.000132 0.000523 -0.000005 -0.000163 0.004603 -0.030394 22 H 0.000235 -0.000469 -0.037420 0.002091 -0.000074 -0.000006 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000004 -0.000026 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.059014 0.004065 -0.000216 -0.000006 0.000000 0.000000 2 C 0.004140 -0.041375 0.003766 0.000147 0.000002 0.000000 3 C 0.000074 0.356087 -0.040413 0.003528 0.000201 -0.000084 4 C 0.001911 -0.035298 -0.009634 -0.014562 0.000097 -0.000007 5 C -0.047932 0.004014 -0.000126 -0.000020 0.000002 0.000000 6 C 0.272131 0.000043 0.000025 0.000004 0.000000 0.000000 7 O 8.314649 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 5.048278 0.595100 -0.064788 0.000578 0.008716 9 C 0.000000 0.595100 4.909546 0.353313 -0.092019 -0.130166 10 N 0.000000 -0.064788 0.353313 6.920719 0.623423 -0.079850 11 C 0.000000 0.000578 -0.092019 0.623423 4.379099 0.299411 12 N 0.000000 0.008716 -0.130166 -0.079850 0.299411 7.511504 13 C 0.000000 -0.053559 0.408286 -0.076528 -0.059935 0.260881 14 C 0.000000 -0.000073 0.006040 -0.054647 0.359226 -0.067876 15 O 0.000000 0.007123 -0.082363 0.003474 0.000723 -0.087543 16 C 0.000000 -0.000096 0.005973 0.002638 -0.025587 0.179155 17 H -0.002487 -0.000103 0.000002 0.000000 0.000000 0.000000 18 H -0.000043 -0.001226 0.000127 0.000003 0.000000 0.000000 19 H -0.000039 -0.006153 0.001217 0.014764 0.000195 0.000044 20 H -0.000106 -0.000091 -0.000001 -0.000007 0.000000 0.000000 21 H 0.268101 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.377003 -0.033149 0.002758 -0.000193 0.000629 23 H 0.000000 0.000004 -0.000107 0.000242 -0.037565 0.000538 24 H 0.000000 0.000004 -0.000107 0.000242 -0.037565 0.000538 25 H 0.000000 -0.000034 -0.000086 0.003406 -0.035815 0.003531 26 H 0.000000 0.000002 -0.000103 0.000047 -0.001177 -0.045244 27 H 0.000000 -0.000025 0.000577 -0.000201 0.001899 -0.034724 28 H 0.000000 0.000002 -0.000103 0.000047 -0.001177 -0.045244 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.375395 -0.026074 2 C -0.000125 0.000000 -0.000010 0.000000 -0.019921 0.375504 3 C 0.003635 -0.000005 0.000380 -0.000001 0.001418 -0.031378 4 C -0.000070 0.000017 0.000001 0.000000 0.000191 0.003123 5 C 0.000000 0.000000 0.000000 0.000000 0.002694 0.000236 6 C 0.000000 0.000000 0.000000 0.000000 -0.034869 0.001128 7 O 0.000000 0.000000 0.000000 0.000000 -0.002487 -0.000043 8 C -0.053559 -0.000073 0.007123 -0.000096 -0.000103 -0.001226 9 C 0.408286 0.006040 -0.082363 0.005973 0.000002 0.000127 10 N -0.076528 -0.054647 0.003474 0.002638 0.000000 0.000003 11 C -0.059935 0.359226 0.000723 -0.025587 0.000000 0.000000 12 N 0.260881 -0.067876 -0.087543 0.179155 0.000000 0.000000 13 C 4.116551 0.001397 0.621911 -0.020158 0.000000 -0.000001 14 C 0.001397 5.147510 -0.000049 -0.004809 0.000000 0.000000 15 O 0.621911 -0.000049 8.127081 -0.000868 0.000000 -0.000002 16 C -0.020158 -0.004809 -0.000868 4.957276 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.478534 -0.001685 18 H -0.000001 0.000000 -0.000002 0.000000 -0.001685 0.461771 19 H 0.000164 -0.000066 -0.000001 0.000000 0.000008 -0.000104 20 H 0.000000 0.000000 0.000000 0.000000 -0.000110 0.000011 21 H 0.000000 0.000000 0.000000 0.000000 0.004200 -0.000009 22 H -0.002985 0.000006 0.009239 -0.000005 -0.000008 0.003608 23 H -0.000041 0.385900 -0.000001 -0.000313 0.000000 0.000000 24 H -0.000041 0.385900 -0.000001 -0.000313 0.000000 0.000000 25 H 0.000056 0.388668 0.000000 0.000045 0.000000 0.000000 26 H 0.000712 0.000067 0.000130 0.402432 0.000000 0.000000 27 H -0.001677 -0.000002 0.010378 0.397116 0.000000 0.000000 28 H 0.000712 0.000067 0.000130 0.402432 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000059 0.003788 0.000132 0.000235 0.000000 0.000000 2 C 0.003479 -0.000037 0.000523 -0.000469 0.000000 0.000000 3 C -0.017611 0.001686 -0.000005 -0.037420 0.000000 0.000000 4 C 0.365386 -0.026989 -0.000163 0.002091 0.000000 0.000000 5 C -0.029456 0.378009 0.004603 -0.000074 0.000000 0.000000 6 C 0.001957 -0.029218 -0.030394 -0.000006 0.000000 0.000000 7 O -0.000039 -0.000106 0.268101 0.000000 0.000000 0.000000 8 C -0.006153 -0.000091 0.000000 0.377003 0.000004 0.000004 9 C 0.001217 -0.000001 0.000000 -0.033149 -0.000107 -0.000107 10 N 0.014764 -0.000007 0.000000 0.002758 0.000242 0.000242 11 C 0.000195 0.000000 0.000000 -0.000193 -0.037565 -0.037565 12 N 0.000044 0.000000 0.000000 0.000629 0.000538 0.000538 13 C 0.000164 0.000000 0.000000 -0.002985 -0.000041 -0.000041 14 C -0.000066 0.000000 0.000000 0.000006 0.385900 0.385900 15 O -0.000001 0.000000 0.000000 0.009239 -0.000001 -0.000001 16 C 0.000000 0.000000 0.000000 -0.000005 -0.000313 -0.000313 17 H 0.000008 -0.000110 0.004200 -0.000008 0.000000 0.000000 18 H -0.000104 0.000011 -0.000009 0.003608 0.000000 0.000000 19 H 0.397183 -0.001479 0.000003 -0.000079 0.000001 0.000001 20 H -0.001479 0.453792 -0.000176 0.000001 0.000000 0.000000 21 H 0.000003 -0.000176 0.294018 0.000000 0.000000 0.000000 22 H -0.000079 0.000001 0.000000 0.435491 0.000000 0.000000 23 H 0.000001 0.000000 0.000000 0.000000 0.506655 -0.029360 24 H 0.000001 0.000000 0.000000 0.000000 -0.029360 0.506655 25 H 0.000091 0.000000 0.000000 0.000000 -0.019106 -0.019106 26 H 0.000000 0.000000 0.000000 0.000000 0.000416 -0.000078 27 H 0.000000 0.000000 0.000000 -0.000005 0.000011 0.000011 28 H 0.000000 0.000000 0.000000 0.000000 -0.000078 0.000416 25 26 27 28 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000004 0.000000 0.000000 0.000000 4 C -0.000026 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 8 C -0.000034 0.000002 -0.000025 0.000002 9 C -0.000086 -0.000103 0.000577 -0.000103 10 N 0.003406 0.000047 -0.000201 0.000047 11 C -0.035815 -0.001177 0.001899 -0.001177 12 N 0.003531 -0.045244 -0.034724 -0.045244 13 C 0.000056 0.000712 -0.001677 0.000712 14 C 0.388668 0.000067 -0.000002 0.000067 15 O 0.000000 0.000130 0.010378 0.000130 16 C 0.000045 0.402432 0.397116 0.402432 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.000091 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 -0.000005 0.000000 23 H -0.019106 0.000416 0.000011 -0.000078 24 H -0.019106 -0.000078 0.000011 0.000416 25 H 0.456133 -0.000009 0.000003 -0.000009 26 H -0.000009 0.522755 -0.022769 -0.037283 27 H 0.000003 -0.022769 0.437410 -0.022769 28 H -0.000009 -0.037283 -0.022769 0.522755 Mulliken atomic charges: 1 1 C -0.297280 2 C -0.193182 3 C -0.019055 4 C -0.184338 5 C -0.255031 6 C 0.422567 7 O -0.751385 8 C -0.198196 9 C 0.104620 10 N -0.638144 11 C 0.626176 12 N -0.774211 13 C 0.800815 14 C -0.547273 15 O -0.609734 16 C -0.294917 17 H 0.196741 18 H 0.215011 19 H 0.270555 20 H 0.220928 21 H 0.459165 22 H 0.243333 23 H 0.192804 24 H 0.192804 25 H 0.222256 26 H 0.180102 27 H 0.234768 28 H 0.180102 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100540 2 C 0.021829 3 C -0.019055 4 C 0.086217 5 C -0.034103 6 C 0.422567 7 O -0.292220 8 C 0.045136 9 C 0.104620 10 N -0.638144 11 C 0.626176 12 N -0.774211 13 C 0.800815 14 C 0.060591 15 O -0.609734 16 C 0.300054 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 5045.6509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8501 Y= 1.4261 Z= 0.0000 Tot= 1.6603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3902 YY= -95.1621 ZZ= -95.9707 XY= -21.7857 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.7841 YY= -9.9878 ZZ= -10.7964 XY= -21.7857 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6725 YYY= 25.1033 ZZZ= 0.0000 XYY= 18.4495 XXY= -18.4701 XXZ= 0.0000 XZZ= -13.1250 YZZ= 0.4232 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4380.1183 YYYY= -988.4315 ZZZZ= -107.2412 XXXY= -371.6842 XXXZ= -0.0001 YYYX= -73.3745 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1116.1454 XXZZ= -956.6966 YYZZ= -188.3970 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.1651 N-N= 1.011210263925D+03 E-N=-3.707004597467D+03 KE= 7.191229916555D+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 0.000035117 0.000012961 0.000000000 2 6 -0.000033151 -0.000000668 0.000000000 3 6 0.000004860 -0.000038048 0.000000000 4 6 0.000019272 0.000039150 0.000000000 5 6 -0.000005512 0.000015416 0.000000000 6 6 0.000005964 -0.000024366 0.000000000 7 8 -0.000003647 0.000009705 0.000000000 8 6 0.000029127 -0.000010807 0.000000000 9 6 -0.000023498 -0.000007031 0.000000001 10 7 -0.000009273 0.000002052 -0.000000004 11 6 0.000022980 0.000038873 0.000000000 12 7 -0.000018248 -0.000043337 0.000000031 13 6 -0.000013844 0.000050660 0.000000003 14 6 -0.000000410 -0.000010348 -0.000000176 15 8 -0.000000617 -0.000035253 -0.000000001 16 6 -0.000001408 0.000000965 -0.000000532 17 1 -0.000005249 -0.000000775 0.000000000 18 1 -0.000000693 -0.000003294 0.000000000 19 1 0.000009933 -0.000005057 0.000000000 20 1 0.000003973 0.000001252 0.000000000 21 1 -0.000009512 -0.000000548 0.000000000 22 1 -0.000004830 0.000000241 0.000000000 23 1 -0.000001140 0.000001145 0.000001198 24 1 -0.000000978 0.000001150 -0.000001003 25 1 -0.000001602 0.000003065 -0.000000017 26 1 -0.000000134 0.000001589 0.000001027 27 1 0.000002447 -0.000000007 -0.000000009 28 1 0.000000073 0.000001313 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050660 RMS 0.000014320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044749 RMS 0.000009769 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 --- 0.00865 0.01094 0.01252 0.01298 0.01477 Eigenvalues --- 0.01581 0.01661 0.01859 0.02011 0.02109 Eigenvalues --- 0.02145 0.02226 0.02249 0.02258 0.02278 Eigenvalues --- 0.02291 0.02296 0.02329 0.02378 0.02435 Eigenvalues --- 0.02984 0.07373 0.07387 0.07528 0.07864 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 0.22965 Eigenvalues --- 0.24000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.32913 Eigenvalues --- 0.33179 0.35353 0.35353 0.35574 0.35574 Eigenvalues --- 0.36009 0.36125 0.36374 0.36411 0.36500 Eigenvalues --- 0.36562 0.36726 0.37049 0.38883 0.41983 Eigenvalues --- 0.42584 0.43292 0.46430 0.46698 0.47053 Eigenvalues --- 0.47520 0.48088 0.49331 0.55419 0.58329 Eigenvalues --- 0.58959 0.72338 1.068231000.000001000.00000 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=-3.80315859D-08 EMin= 8.65424204D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034555 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61487 0.00003 0.00000 0.00005 0.00005 2.61492 R2 2.61725 -0.00001 0.00000 -0.00001 -0.00001 2.61724 R3 2.03501 0.00000 0.00000 -0.00001 -0.00001 2.03500 R4 2.62994 -0.00001 0.00000 -0.00002 -0.00002 2.62993 R5 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R6 2.64914 0.00004 0.00000 0.00010 0.00010 2.64924 R7 2.76512 0.00002 0.00000 0.00006 0.00006 2.76518 R8 2.60064 0.00000 0.00000 0.00000 0.00000 2.60064 R9 2.02473 -0.00001 0.00000 -0.00003 -0.00003 2.02470 R10 2.62930 0.00001 0.00000 0.00001 0.00001 2.62931 R11 2.02961 0.00000 0.00000 0.00001 0.00001 2.02961 R12 2.54761 -0.00001 0.00000 -0.00002 -0.00002 2.54760 R13 1.78987 -0.00001 0.00000 -0.00001 -0.00001 1.78986 R14 2.51774 0.00004 0.00000 0.00007 0.00007 2.51781 R15 2.03444 0.00000 0.00000 0.00000 0.00000 2.03444 R16 2.65457 0.00001 0.00000 0.00003 0.00003 2.65459 R17 2.80644 0.00001 0.00000 0.00003 0.00003 2.80646 R18 2.39954 0.00000 0.00000 0.00000 0.00000 2.39955 R19 2.61958 0.00003 0.00000 0.00007 0.00007 2.61965 R20 2.82038 0.00000 0.00000 -0.00001 -0.00001 2.82037 R21 2.60880 -0.00001 0.00000 -0.00002 -0.00002 2.60878 R22 2.73100 0.00000 0.00000 0.00000 0.00000 2.73100 R23 2.26025 0.00003 0.00000 0.00003 0.00003 2.26028 R24 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R25 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R26 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R27 2.04752 0.00000 0.00000 0.00000 0.00000 2.04753 R28 2.03886 0.00000 0.00000 0.00000 0.00000 2.03886 R29 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 A1 2.08517 0.00000 0.00000 -0.00001 -0.00001 2.08516 A2 2.09773 0.00000 0.00000 -0.00002 -0.00002 2.09771 A3 2.10029 0.00000 0.00000 0.00003 0.00003 2.10032 A4 2.12394 0.00000 0.00000 0.00001 0.00001 2.12395 A5 2.07367 0.00000 0.00000 -0.00001 -0.00001 2.07366 A6 2.08558 0.00000 0.00000 -0.00001 -0.00001 2.08557 A7 2.05559 -0.00001 0.00000 -0.00003 -0.00003 2.05556 A8 2.06454 -0.00002 0.00000 -0.00008 -0.00008 2.06446 A9 2.16305 0.00003 0.00000 0.00011 0.00011 2.16316 A10 2.11227 0.00000 0.00000 0.00002 0.00002 2.11229 A11 2.08231 0.00000 0.00000 0.00001 0.00001 2.08232 A12 2.08860 0.00000 0.00000 -0.00003 -0.00003 2.08857 A13 2.09603 0.00000 0.00000 -0.00002 -0.00002 2.09600 A14 2.11355 0.00001 0.00000 0.00003 0.00003 2.11359 A15 2.07361 0.00000 0.00000 -0.00001 -0.00001 2.07360 A16 2.09337 0.00001 0.00000 0.00003 0.00003 2.09340 A17 2.13937 0.00001 0.00000 0.00003 0.00003 2.13940 A18 2.05044 -0.00001 0.00000 -0.00005 -0.00005 2.05039 A19 1.93384 -0.00001 0.00000 -0.00008 -0.00008 1.93375 A20 2.27360 0.00004 0.00000 0.00018 0.00018 2.27378 A21 2.01595 -0.00001 0.00000 -0.00006 -0.00006 2.01589 A22 1.99363 -0.00002 0.00000 -0.00012 -0.00012 1.99351 A23 2.26046 0.00001 0.00000 0.00005 0.00005 2.26051 A24 2.13238 -0.00001 0.00000 -0.00003 -0.00003 2.13236 A25 1.89035 -0.00001 0.00000 -0.00003 -0.00003 1.89032 A26 1.85601 0.00000 0.00000 0.00002 0.00002 1.85602 A27 1.99908 0.00000 0.00000 -0.00001 -0.00001 1.99908 A28 2.17204 0.00001 0.00000 0.00005 0.00005 2.17209 A29 2.11206 -0.00001 0.00000 -0.00004 -0.00004 2.11202 A30 1.88298 0.00000 0.00000 -0.00002 -0.00002 1.88296 A31 2.23475 0.00000 0.00000 -0.00001 -0.00001 2.23475 A32 2.16545 0.00001 0.00000 0.00002 0.00002 2.16548 A33 1.79636 0.00001 0.00000 0.00004 0.00004 1.79640 A34 2.28509 -0.00001 0.00000 -0.00005 -0.00005 2.28504 A35 2.20174 0.00000 0.00000 0.00001 0.00001 2.20175 A36 1.93446 0.00000 0.00000 0.00000 0.00000 1.93446 A37 1.93446 0.00000 0.00000 0.00000 0.00000 1.93446 A38 1.90069 0.00000 0.00000 0.00003 0.00003 1.90072 A39 1.88135 0.00000 0.00000 -0.00001 -0.00001 1.88134 A40 1.90626 0.00000 0.00000 -0.00001 -0.00001 1.90625 A41 1.90626 0.00000 0.00000 -0.00001 -0.00001 1.90625 A42 1.94145 0.00000 0.00000 0.00000 0.00000 1.94144 A43 1.87157 0.00000 0.00000 -0.00002 -0.00002 1.87156 A44 1.94145 0.00000 0.00000 0.00000 0.00000 1.94144 A45 1.90200 0.00000 0.00000 0.00001 0.00001 1.90201 A46 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A47 1.90200 0.00000 0.00000 0.00001 0.00001 1.90201 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 -2.09745 0.00000 0.00000 0.00000 0.00000 -2.09745 D48 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.04415 0.00000 0.00000 0.00000 0.00000 1.04414 D51 -1.04414 0.00000 0.00000 0.00000 0.00000 -1.04414 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 -1.06351 0.00000 0.00000 0.00000 0.00000 -1.06350 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 1.06350 0.00000 0.00000 0.00000 0.00000 1.06350 D60 2.07809 0.00000 0.00000 0.00000 0.00000 2.07809 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -2.07809 0.00000 0.00000 0.00000 0.00000 -2.07809 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001339 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-1.901579D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3837 -DE/DX = 0.0 ! ! R2 R(1,6) 1.385 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0769 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3917 -DE/DX = 0.0 ! ! R5 R(2,18) 1.0759 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4019 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4632 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3762 -DE/DX = 0.0 ! ! R9 R(4,19) 1.0714 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3914 -DE/DX = 0.0 ! ! R11 R(5,20) 1.074 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3481 -DE/DX = 0.0 ! ! R13 R(7,21) 0.9472 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3323 -DE/DX = 0.0 ! ! R15 R(8,22) 1.0766 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4047 -DE/DX = 0.0 ! ! R17 R(9,13) 1.4851 -DE/DX = 0.0 ! ! R18 R(10,11) 1.2698 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3862 -DE/DX = 0.0 ! ! R20 R(11,14) 1.4925 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3805 -DE/DX = 0.0 ! ! R22 R(12,16) 1.4452 -DE/DX = 0.0 ! ! R23 R(13,15) 1.1961 -DE/DX = 0.0 ! ! R24 R(14,23) 1.0854 -DE/DX = 0.0 ! ! R25 R(14,24) 1.0854 -DE/DX = 0.0 ! ! R26 R(14,25) 1.0799 -DE/DX = 0.0 ! ! R27 R(16,26) 1.0835 -DE/DX = 0.0 ! ! R28 R(16,27) 1.0789 -DE/DX = 0.0 ! ! R29 R(16,28) 1.0835 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4716 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.191 -DE/DX = 0.0 ! ! A3 A(6,1,17) 120.3375 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6928 -DE/DX = 0.0 ! ! A5 A(1,2,18) 118.8126 -DE/DX = 0.0 ! ! A6 A(3,2,18) 119.4946 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7769 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.2894 -DE/DX = 0.0 ! ! A9 A(4,3,8) 123.9337 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.024 -DE/DX = 0.0 ! ! A11 A(3,4,19) 119.3078 -DE/DX = 0.0 ! ! A12 A(5,4,19) 119.6681 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0934 -DE/DX = 0.0 ! ! A14 A(4,5,20) 121.0976 -DE/DX = 0.0 ! ! A15 A(6,5,20) 118.8089 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9413 -DE/DX = 0.0 ! ! A17 A(1,6,7) 122.577 -DE/DX = 0.0 ! ! A18 A(5,6,7) 117.4816 -DE/DX = 0.0 ! ! A19 A(6,7,21) 110.8006 -DE/DX = 0.0 ! ! A20 A(3,8,9) 130.2676 -DE/DX = 0.0 ! ! A21 A(3,8,22) 115.5056 -DE/DX = 0.0 ! ! A22 A(9,8,22) 114.2269 -DE/DX = 0.0 ! ! A23 A(8,9,10) 129.5146 -DE/DX = 0.0 ! ! A24 A(8,9,13) 122.1766 -DE/DX = 0.0 ! ! A25 A(10,9,13) 108.3088 -DE/DX = 0.0 ! ! A26 A(9,10,11) 106.3413 -DE/DX = 0.0 ! ! A27 A(10,11,12) 114.5391 -DE/DX = 0.0 ! ! A28 A(10,11,14) 124.449 -DE/DX = 0.0 ! ! A29 A(12,11,14) 121.0119 -DE/DX = 0.0 ! ! A30 A(11,12,13) 107.8869 -DE/DX = 0.0 ! ! A31 A(11,12,16) 128.0419 -DE/DX = 0.0 ! ! A32 A(13,12,16) 124.0712 -DE/DX = 0.0 ! ! A33 A(9,13,12) 102.9239 -DE/DX = 0.0 ! ! A34 A(9,13,15) 130.9257 -DE/DX = 0.0 ! ! A35 A(12,13,15) 126.1503 -DE/DX = 0.0 ! ! A36 A(11,14,23) 110.8365 -DE/DX = 0.0 ! ! A37 A(11,14,24) 110.8365 -DE/DX = 0.0 ! ! A38 A(11,14,25) 108.9017 -DE/DX = 0.0 ! ! A39 A(23,14,24) 107.7936 -DE/DX = 0.0 ! ! A40 A(23,14,25) 109.2207 -DE/DX = 0.0 ! ! A41 A(24,14,25) 109.2207 -DE/DX = 0.0 ! ! A42 A(12,16,26) 111.2367 -DE/DX = 0.0 ! ! A43 A(12,16,27) 107.2333 -DE/DX = 0.0 ! ! A44 A(12,16,28) 111.2366 -DE/DX = 0.0 ! ! A45 A(26,16,27) 108.9765 -DE/DX = 0.0 ! ! A46 A(26,16,28) 109.117 -DE/DX = 0.0 ! ! A47 A(27,16,28) 108.9765 -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) -120.1748 -DE/DX = 0.0 ! ! D48 D(10,11,14,24) 120.1749 -DE/DX = 0.0 ! ! D49 D(10,11,14,25) 0.0001 -DE/DX = 0.0 ! ! D50 D(12,11,14,23) 59.8252 -DE/DX = 0.0 ! ! D51 D(12,11,14,24) -59.8251 -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) -60.9344 -DE/DX = 0.0 ! ! D58 D(11,12,16,27) 179.9999 -DE/DX = 0.0 ! ! D59 D(11,12,16,28) 60.9343 -DE/DX = 0.0 ! ! D60 D(13,12,16,26) 119.0656 -DE/DX = 0.0 ! ! D61 D(13,12,16,27) -0.0001 -DE/DX = 0.0 ! ! D62 D(13,12,16,28) -119.0657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.849452 -1.021978 0.000000 2 6 0 2.529055 -1.435807 0.000000 3 6 0 1.477218 -0.524498 0.000000 4 6 0 1.795637 0.840726 0.000000 5 6 0 3.105255 1.263603 0.000000 6 6 0 4.139060 0.332393 0.000000 7 8 0 5.401765 0.804678 0.000000 8 6 0 0.109391 -1.044224 0.000000 9 6 0 -1.056708 -0.399775 0.000000 10 7 0 -1.314802 0.981048 0.000000 11 6 0 -2.578187 1.108356 0.000000 12 7 0 -3.277432 -0.088584 0.000000 13 6 0 -2.356914 -1.117408 0.000000 14 6 0 -3.294794 2.417543 0.000000 15 8 0 -2.606199 -2.287212 0.000000 16 6 0 -4.709420 -0.283435 0.000000 17 1 0 4.644586 -1.748223 0.000000 18 1 0 2.316203 -2.490397 0.000000 19 1 0 1.004887 1.563705 0.000000 20 1 0 3.350551 2.309238 0.000000 21 1 0 6.026988 0.093195 0.000000 22 1 0 0.021168 -2.117180 0.000000 23 1 0 -3.927418 2.511387 0.876936 24 1 0 -3.927420 2.511386 -0.876935 25 1 0 -2.566583 3.214939 -0.000001 26 1 0 -5.164455 0.149802 0.882739 27 1 0 -4.887208 -1.347606 -0.000001 28 1 0 -5.164455 0.149804 -0.882739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383728 0.000000 3 C 2.423836 1.391706 0.000000 4 C 2.772692 2.391758 1.401866 0.000000 5 C 2.403687 2.760221 2.418224 1.376199 0.000000 6 C 1.384989 2.391369 2.796366 2.397923 1.391368 7 O 2.397154 3.643108 4.143522 3.606308 2.341916 8 C 3.740127 2.451145 1.463238 2.529123 3.781702 9 C 4.945457 3.732433 2.536994 3.110420 4.482049 10 N 5.539100 4.540531 3.172073 3.113603 4.429079 11 C 6.771474 5.705847 4.371787 4.382004 5.685562 12 N 7.187747 5.960730 4.774591 5.157484 6.524347 13 C 6.207100 4.896332 3.879705 4.591075 5.958566 14 C 7.929096 6.983232 5.606042 5.329056 6.503246 15 O 6.578468 5.205355 4.447635 5.400014 6.725250 16 C 8.590677 7.329630 6.191333 6.601477 7.966334 17 H 1.076880 2.138475 3.395545 3.849567 3.382401 18 H 2.122995 1.075856 2.137441 3.371553 3.836029 19 H 3.844126 3.364545 2.140955 1.071440 2.121699 20 H 3.368368 3.834086 3.396975 2.138758 1.074022 21 H 2.446482 3.817510 4.591509 4.296875 3.147440 22 H 3.981862 2.598801 2.157943 3.449340 4.576165 23 H 8.586815 7.618097 6.260647 6.026067 7.196143 24 H 8.586816 7.618098 6.260648 6.026068 7.196144 25 H 7.688756 6.898910 5.507787 4.966473 5.998121 26 H 9.132514 7.904649 6.733924 7.049786 8.390941 27 H 8.742726 7.416787 6.417431 7.032014 8.408203 28 H 9.132514 7.904650 6.733924 7.049786 8.390940 6 7 8 9 10 6 C 0.000000 7 O 1.348138 0.000000 8 C 4.258322 5.606038 0.000000 9 C 5.247102 6.569823 1.332329 0.000000 10 N 5.492300 6.718882 2.475894 1.404737 0.000000 11 C 6.761917 7.985728 3.443352 2.142279 1.269783 12 N 7.428430 8.725043 3.519065 2.242422 2.235180 13 C 6.655795 7.993217 2.467391 1.485104 2.342971 14 C 7.720754 8.844856 4.855132 3.598098 2.446198 15 O 7.236080 8.584129 2.986545 2.441995 3.514147 16 C 8.869884 10.169565 4.878498 3.654564 3.622478 17 H 2.141149 2.662822 4.589511 5.858589 6.554634 18 H 3.360201 4.514223 2.638453 3.968278 5.023458 19 H 3.367368 4.461912 2.757391 2.847003 2.391745 20 H 2.128300 2.543851 4.663778 5.173266 4.850733 21 H 1.903021 0.947160 6.025917 7.100829 7.395280 22 H 4.791393 6.122751 1.076577 2.027633 3.373994 23 H 8.401494 9.524470 5.450432 4.181490 3.152256 24 H 8.401495 9.524472 5.450433 4.181490 3.152257 25 H 7.298953 8.324898 5.030040 3.917382 2.560708 26 H 9.347083 10.623234 5.478903 4.237316 4.036090 27 H 9.181280 10.511674 5.005801 3.946025 4.264354 28 H 9.347083 10.623234 5.478903 4.237316 4.036090 11 12 13 14 15 11 C 0.000000 12 N 1.386221 0.000000 13 C 2.236736 1.380519 0.000000 14 C 1.492480 2.506187 3.657253 0.000000 15 O 3.395684 2.298808 1.196070 4.754880 0.000000 16 C 2.545434 1.445184 2.495956 3.049008 2.904937 17 H 7.767142 8.093996 7.029860 8.965900 7.270790 18 H 6.075037 6.087484 4.870639 7.454607 4.926594 19 H 3.611892 4.590023 4.300008 4.383640 5.279157 20 H 6.049136 7.048383 6.657106 6.646228 7.523977 21 H 8.664848 9.306196 8.470854 9.607196 8.955348 22 H 4.142551 3.872462 2.579693 5.617768 2.632863 23 H 2.134933 2.819813 4.050142 1.085374 5.053829 24 H 2.134933 2.819813 4.050142 1.085374 5.053829 25 H 2.106615 3.379138 4.337418 1.079876 5.502294 26 H 2.896003 2.096881 3.204268 3.068796 3.641832 27 H 3.370953 2.043652 2.540744 4.088047 2.466954 28 H 2.896003 2.096882 3.204269 3.068795 3.641833 16 17 18 19 20 16 C 0.000000 17 H 9.468000 0.000000 18 H 7.364106 2.443806 0.000000 19 H 6.005433 4.921004 4.260903 0.000000 20 H 8.466705 4.258816 4.909824 2.461292 0.000000 21 H 10.743012 2.302576 4.521601 5.232963 3.474789 22 H 5.073567 4.638116 2.325183 3.810068 5.538769 23 H 3.031761 9.612104 8.047960 5.098505 7.333397 24 H 3.031759 9.612105 8.047961 5.098506 7.333399 25 H 4.102484 8.754081 7.509491 3.934714 5.986048 26 H 1.083503 10.029906 7.981862 6.390550 8.828801 27 H 1.078920 9.540209 7.293497 6.572101 9.012945 28 H 1.083504 10.029906 7.981863 6.390550 8.828800 21 22 23 24 25 21 H 0.000000 22 H 6.399659 0.000000 23 H 10.281385 6.146868 0.000000 24 H 10.281386 6.146868 1.753871 0.000000 25 H 9.143016 5.926884 1.765184 1.765185 0.000000 26 H 11.226345 5.727925 2.665967 3.194337 4.113786 27 H 11.008886 4.968340 4.072105 4.072103 5.118800 28 H 11.226345 5.727926 3.194337 2.665963 4.113784 26 27 28 26 H 0.000000 27 H 1.760206 0.000000 28 H 1.765478 1.760207 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 3.849452 -1.021978 0.000000 2 6 0 2.529055 -1.435807 0.000000 3 6 0 1.477218 -0.524498 0.000000 4 6 0 1.795637 0.840726 0.000000 5 6 0 3.105255 1.263603 0.000000 6 6 0 4.139060 0.332393 0.000000 7 8 0 5.401765 0.804678 0.000000 8 6 0 0.109391 -1.044224 0.000000 9 6 0 -1.056708 -0.399775 0.000000 10 7 0 -1.314802 0.981048 0.000000 11 6 0 -2.578187 1.108356 0.000000 12 7 0 -3.277432 -0.088584 0.000000 13 6 0 -2.356914 -1.117408 0.000000 14 6 0 -3.294794 2.417543 0.000000 15 8 0 -2.606199 -2.287212 0.000000 16 6 0 -4.709420 -0.283435 0.000000 17 1 0 4.644586 -1.748223 0.000000 18 1 0 2.316203 -2.490397 0.000000 19 1 0 1.004887 1.563705 0.000000 20 1 0 3.350551 2.309238 0.000000 21 1 0 6.026988 0.093195 0.000000 22 1 0 0.021168 -2.117180 0.000000 23 1 0 -3.927418 2.511387 0.876936 24 1 0 -3.927420 2.511386 -0.876935 25 1 0 -2.566583 3.214939 -0.000001 26 1 0 -5.164455 0.149802 0.882739 27 1 0 -4.887208 -1.347606 -0.000001 28 1 0 -5.164455 0.149804 -0.882739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4764229 0.2359414 0.2039441 1\1\GINC-CX1-14-33-1\FOpt\RHF\6-31G(d)\C12H12N2O2\SCAN-USER-1\29-Oct-2 009\0\\# opt freq hf/6-31g(d) geom=connectivity\\As Jasper\\0,1\C,3.84 9452,-1.021978,0.0000000439\C,2.529055,-1.435807,0.0000000439\C,1.4772 18,-0.524498,0.0000000439\C,1.795637,0.840726,0.0000000439\C,3.105255, 1.263603,0.0000000439\C,4.13906,0.332393,0.0000000439\O,5.401765,0.804 678,0.0000000439\C,0.109391,-1.044224,0.0000000439\C,-1.056708,-0.3997 75,0.0000000439\N,-1.314802,0.981048,0.0000000439\C,-2.578187,1.108356 ,0.0000000439\N,-3.277432,-0.088584,0.0000000439\C,-2.356914,-1.117408 ,0.0000000439\C,-3.294794,2.417543,0.0000000439\O,-2.606199,-2.287212, 0.0000000439\C,-4.70942,-0.283435,0.0000000439\H,4.644586,-1.748223,0. 0000000439\H,2.316203,-2.490397,0.0000000439\H,1.004887,1.563705,0.000 0000439\H,3.350551,2.309238,0.0000000439\H,6.026988,0.093195,0.0000000 439\H,0.021168,-2.11718,0.0000000439\H,-3.927418,2.511387,0.876936\H,- 3.92742,2.511386,-0.876935\H,-2.566583,3.214939,-0.000001\H,-5.164455, 0.149802,0.882739\H,-4.887208,-1.347606,-0.000001\H,-5.164455,0.149804 ,-0.882739\\Version=EM64L-G09RevA.02\State=1-A\HF=-720.0432208\RMSD=5. 452e-09\RMSF=1.432e-05\Dipole=-0.3344719,0.5610646,0.0000003\Quadrupol e=15.4524949,-7.4256491,-8.0268458,-16.1971028,-0.0000023,0.0000006\PG =C01 [X(C12H12N2O2)]\\@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 3 minutes 0.3 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 29 16:32:25 2009. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G(d) Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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,0,3.849452,-1.021978,0.0000000439 C,0,2.529055,-1.435807,0.0000000439 C,0,1.477218,-0.524498,0.0000000439 C,0,1.795637,0.840726,0.0000000439 C,0,3.105255,1.263603,0.0000000439 C,0,4.13906,0.332393,0.0000000439 O,0,5.401765,0.804678,0.0000000439 C,0,0.109391,-1.044224,0.0000000439 C,0,-1.056708,-0.399775,0.0000000439 N,0,-1.314802,0.981048,0.0000000439 C,0,-2.578187,1.108356,0.0000000439 N,0,-3.277432,-0.088584,0.0000000439 C,0,-2.356914,-1.117408,0.0000000439 C,0,-3.294794,2.417543,0.0000000439 O,0,-2.606199,-2.287212,0.0000000439 C,0,-4.70942,-0.283435,0.0000000439 H,0,4.644586,-1.748223,0.0000000439 H,0,2.316203,-2.490397,0.0000000439 H,0,1.004887,1.563705,0.0000000439 H,0,3.350551,2.309238,0.0000000439 H,0,6.026988,0.093195,0.0000000439 H,0,0.021168,-2.11718,0.0000000439 H,0,-3.927418,2.511387,0.876936 H,0,-3.92742,2.511386,-0.876935 H,0,-2.566583,3.214939,-0.000001 H,0,-5.164455,0.149802,0.882739 H,0,-4.887208,-1.347606,-0.000001 H,0,-5.164455,0.149804,-0.882739 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3837 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.385 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0769 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3917 calculate D2E/DX2 analytically ! ! R5 R(2,18) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4019 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4632 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3762 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.0714 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3914 calculate D2E/DX2 analytically ! ! R11 R(5,20) 1.074 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3481 calculate D2E/DX2 analytically ! ! R13 R(7,21) 0.9472 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3323 calculate D2E/DX2 analytically ! ! R15 R(8,22) 1.0766 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.4047 calculate D2E/DX2 analytically ! ! R17 R(9,13) 1.4851 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.2698 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3862 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.4925 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3805 calculate D2E/DX2 analytically ! ! R22 R(12,16) 1.4452 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.1961 calculate D2E/DX2 analytically ! ! R24 R(14,23) 1.0854 calculate D2E/DX2 analytically ! ! R25 R(14,24) 1.0854 calculate D2E/DX2 analytically ! ! R26 R(14,25) 1.0799 calculate D2E/DX2 analytically ! ! R27 R(16,26) 1.0835 calculate D2E/DX2 analytically ! ! R28 R(16,27) 1.0789 calculate D2E/DX2 analytically ! ! R29 R(16,28) 1.0835 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.4716 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.191 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 120.3375 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6928 calculate D2E/DX2 analytically ! ! A5 A(1,2,18) 118.8126 calculate D2E/DX2 analytically ! ! A6 A(3,2,18) 119.4946 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.7769 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.2894 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 123.9337 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.024 calculate D2E/DX2 analytically ! ! A11 A(3,4,19) 119.3078 calculate D2E/DX2 analytically ! ! A12 A(5,4,19) 119.6681 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0934 calculate D2E/DX2 analytically ! ! A14 A(4,5,20) 121.0976 calculate D2E/DX2 analytically ! ! A15 A(6,5,20) 118.8089 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9413 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 122.577 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 117.4816 calculate D2E/DX2 analytically ! ! A19 A(6,7,21) 110.8006 calculate D2E/DX2 analytically ! ! A20 A(3,8,9) 130.2676 calculate D2E/DX2 analytically ! ! A21 A(3,8,22) 115.5056 calculate D2E/DX2 analytically ! ! A22 A(9,8,22) 114.2269 calculate D2E/DX2 analytically ! ! A23 A(8,9,10) 129.5146 calculate D2E/DX2 analytically ! ! A24 A(8,9,13) 122.1766 calculate D2E/DX2 analytically ! ! A25 A(10,9,13) 108.3088 calculate D2E/DX2 analytically ! ! A26 A(9,10,11) 106.3413 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 114.5391 calculate D2E/DX2 analytically ! ! A28 A(10,11,14) 124.449 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 121.0119 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 107.8869 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 128.0419 calculate D2E/DX2 analytically ! ! A32 A(13,12,16) 124.0712 calculate D2E/DX2 analytically ! ! A33 A(9,13,12) 102.9239 calculate D2E/DX2 analytically ! ! A34 A(9,13,15) 130.9257 calculate D2E/DX2 analytically ! ! A35 A(12,13,15) 126.1503 calculate D2E/DX2 analytically ! ! A36 A(11,14,23) 110.8365 calculate D2E/DX2 analytically ! ! A37 A(11,14,24) 110.8365 calculate D2E/DX2 analytically ! ! A38 A(11,14,25) 108.9017 calculate D2E/DX2 analytically ! ! A39 A(23,14,24) 107.7936 calculate D2E/DX2 analytically ! ! A40 A(23,14,25) 109.2207 calculate D2E/DX2 analytically ! ! A41 A(24,14,25) 109.2207 calculate D2E/DX2 analytically ! ! A42 A(12,16,26) 111.2367 calculate D2E/DX2 analytically ! ! A43 A(12,16,27) 107.2333 calculate D2E/DX2 analytically ! ! A44 A(12,16,28) 111.2366 calculate D2E/DX2 analytically ! ! A45 A(26,16,27) 108.9765 calculate D2E/DX2 analytically ! ! A46 A(26,16,28) 109.117 calculate D2E/DX2 analytically ! ! A47 A(27,16,28) 108.9765 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) -120.1748 calculate D2E/DX2 analytically ! ! D48 D(10,11,14,24) 120.1749 calculate D2E/DX2 analytically ! ! D49 D(10,11,14,25) 0.0001 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,23) 59.8252 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,24) -59.8251 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) -60.9344 calculate D2E/DX2 analytically ! ! D58 D(11,12,16,27) 179.9999 calculate D2E/DX2 analytically ! ! D59 D(11,12,16,28) 60.9343 calculate D2E/DX2 analytically ! ! D60 D(13,12,16,26) 119.0656 calculate D2E/DX2 analytically ! ! D61 D(13,12,16,27) -0.0001 calculate D2E/DX2 analytically ! ! D62 D(13,12,16,28) -119.0657 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 3.849452 -1.021978 0.000000 2 6 0 2.529055 -1.435807 0.000000 3 6 0 1.477218 -0.524498 0.000000 4 6 0 1.795637 0.840726 0.000000 5 6 0 3.105255 1.263603 0.000000 6 6 0 4.139060 0.332393 0.000000 7 8 0 5.401765 0.804678 0.000000 8 6 0 0.109391 -1.044224 0.000000 9 6 0 -1.056708 -0.399775 0.000000 10 7 0 -1.314802 0.981048 0.000000 11 6 0 -2.578187 1.108356 0.000000 12 7 0 -3.277432 -0.088584 0.000000 13 6 0 -2.356914 -1.117408 0.000000 14 6 0 -3.294794 2.417543 0.000000 15 8 0 -2.606199 -2.287212 0.000000 16 6 0 -4.709420 -0.283435 0.000000 17 1 0 4.644586 -1.748223 0.000000 18 1 0 2.316203 -2.490397 0.000000 19 1 0 1.004887 1.563705 0.000000 20 1 0 3.350551 2.309238 0.000000 21 1 0 6.026988 0.093195 0.000000 22 1 0 0.021168 -2.117180 0.000000 23 1 0 -3.927418 2.511387 0.876936 24 1 0 -3.927420 2.511386 -0.876935 25 1 0 -2.566583 3.214939 -0.000001 26 1 0 -5.164455 0.149802 0.882739 27 1 0 -4.887208 -1.347606 -0.000001 28 1 0 -5.164455 0.149804 -0.882739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383728 0.000000 3 C 2.423836 1.391706 0.000000 4 C 2.772692 2.391758 1.401866 0.000000 5 C 2.403687 2.760221 2.418224 1.376199 0.000000 6 C 1.384989 2.391369 2.796366 2.397923 1.391368 7 O 2.397154 3.643108 4.143522 3.606308 2.341916 8 C 3.740127 2.451145 1.463238 2.529123 3.781702 9 C 4.945457 3.732433 2.536994 3.110420 4.482049 10 N 5.539100 4.540531 3.172073 3.113603 4.429079 11 C 6.771474 5.705847 4.371787 4.382004 5.685562 12 N 7.187747 5.960730 4.774591 5.157484 6.524347 13 C 6.207100 4.896332 3.879705 4.591075 5.958566 14 C 7.929096 6.983232 5.606042 5.329056 6.503246 15 O 6.578468 5.205355 4.447635 5.400014 6.725250 16 C 8.590677 7.329630 6.191333 6.601477 7.966334 17 H 1.076880 2.138475 3.395545 3.849567 3.382401 18 H 2.122995 1.075856 2.137441 3.371553 3.836029 19 H 3.844126 3.364545 2.140955 1.071440 2.121699 20 H 3.368368 3.834086 3.396975 2.138758 1.074022 21 H 2.446482 3.817510 4.591509 4.296875 3.147440 22 H 3.981862 2.598801 2.157943 3.449340 4.576165 23 H 8.586815 7.618097 6.260647 6.026067 7.196143 24 H 8.586816 7.618098 6.260648 6.026068 7.196144 25 H 7.688756 6.898910 5.507787 4.966473 5.998121 26 H 9.132514 7.904649 6.733924 7.049786 8.390941 27 H 8.742726 7.416787 6.417431 7.032014 8.408203 28 H 9.132514 7.904650 6.733924 7.049786 8.390940 6 7 8 9 10 6 C 0.000000 7 O 1.348138 0.000000 8 C 4.258322 5.606038 0.000000 9 C 5.247102 6.569823 1.332329 0.000000 10 N 5.492300 6.718882 2.475894 1.404737 0.000000 11 C 6.761917 7.985728 3.443352 2.142279 1.269783 12 N 7.428430 8.725043 3.519065 2.242422 2.235180 13 C 6.655795 7.993217 2.467391 1.485104 2.342971 14 C 7.720754 8.844856 4.855132 3.598098 2.446198 15 O 7.236080 8.584129 2.986545 2.441995 3.514147 16 C 8.869884 10.169565 4.878498 3.654564 3.622478 17 H 2.141149 2.662822 4.589511 5.858589 6.554634 18 H 3.360201 4.514223 2.638453 3.968278 5.023458 19 H 3.367368 4.461912 2.757391 2.847003 2.391745 20 H 2.128300 2.543851 4.663778 5.173266 4.850733 21 H 1.903021 0.947160 6.025917 7.100829 7.395280 22 H 4.791393 6.122751 1.076577 2.027633 3.373994 23 H 8.401494 9.524470 5.450432 4.181490 3.152256 24 H 8.401495 9.524472 5.450433 4.181490 3.152257 25 H 7.298953 8.324898 5.030040 3.917382 2.560708 26 H 9.347083 10.623234 5.478903 4.237316 4.036090 27 H 9.181280 10.511674 5.005801 3.946025 4.264354 28 H 9.347083 10.623234 5.478903 4.237316 4.036090 11 12 13 14 15 11 C 0.000000 12 N 1.386221 0.000000 13 C 2.236736 1.380519 0.000000 14 C 1.492480 2.506187 3.657253 0.000000 15 O 3.395684 2.298808 1.196070 4.754880 0.000000 16 C 2.545434 1.445184 2.495956 3.049008 2.904937 17 H 7.767142 8.093996 7.029860 8.965900 7.270790 18 H 6.075037 6.087484 4.870639 7.454607 4.926594 19 H 3.611892 4.590023 4.300008 4.383640 5.279157 20 H 6.049136 7.048383 6.657106 6.646228 7.523977 21 H 8.664848 9.306196 8.470854 9.607196 8.955348 22 H 4.142551 3.872462 2.579693 5.617768 2.632863 23 H 2.134933 2.819813 4.050142 1.085374 5.053829 24 H 2.134933 2.819813 4.050142 1.085374 5.053829 25 H 2.106615 3.379138 4.337418 1.079876 5.502294 26 H 2.896003 2.096881 3.204268 3.068796 3.641832 27 H 3.370953 2.043652 2.540744 4.088047 2.466954 28 H 2.896003 2.096882 3.204269 3.068795 3.641833 16 17 18 19 20 16 C 0.000000 17 H 9.468000 0.000000 18 H 7.364106 2.443806 0.000000 19 H 6.005433 4.921004 4.260903 0.000000 20 H 8.466705 4.258816 4.909824 2.461292 0.000000 21 H 10.743012 2.302576 4.521601 5.232963 3.474789 22 H 5.073567 4.638116 2.325183 3.810068 5.538769 23 H 3.031761 9.612104 8.047960 5.098505 7.333397 24 H 3.031759 9.612105 8.047961 5.098506 7.333399 25 H 4.102484 8.754081 7.509491 3.934714 5.986048 26 H 1.083503 10.029906 7.981862 6.390550 8.828801 27 H 1.078920 9.540209 7.293497 6.572101 9.012945 28 H 1.083504 10.029906 7.981863 6.390550 8.828800 21 22 23 24 25 21 H 0.000000 22 H 6.399659 0.000000 23 H 10.281385 6.146868 0.000000 24 H 10.281386 6.146868 1.753871 0.000000 25 H 9.143016 5.926884 1.765184 1.765185 0.000000 26 H 11.226345 5.727925 2.665967 3.194337 4.113786 27 H 11.008886 4.968340 4.072105 4.072103 5.118800 28 H 11.226345 5.727926 3.194337 2.665963 4.113784 26 27 28 26 H 0.000000 27 H 1.760206 0.000000 28 H 1.765478 1.760207 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 3.849452 -1.021978 0.000000 2 6 0 2.529055 -1.435807 0.000000 3 6 0 1.477218 -0.524498 0.000000 4 6 0 1.795637 0.840726 0.000000 5 6 0 3.105255 1.263603 0.000000 6 6 0 4.139060 0.332393 0.000000 7 8 0 5.401765 0.804678 0.000000 8 6 0 0.109391 -1.044224 0.000000 9 6 0 -1.056708 -0.399775 0.000000 10 7 0 -1.314802 0.981048 0.000000 11 6 0 -2.578187 1.108356 0.000000 12 7 0 -3.277432 -0.088584 0.000000 13 6 0 -2.356914 -1.117408 0.000000 14 6 0 -3.294794 2.417543 0.000000 15 8 0 -2.606199 -2.287212 0.000000 16 6 0 -4.709420 -0.283435 0.000000 17 1 0 4.644586 -1.748223 0.000000 18 1 0 2.316203 -2.490397 0.000000 19 1 0 1.004887 1.563705 0.000000 20 1 0 3.350551 2.309238 0.000000 21 1 0 6.026988 0.093195 0.000000 22 1 0 0.021168 -2.117180 0.000000 23 1 0 -3.927418 2.511387 0.876936 24 1 0 -3.927420 2.511386 -0.876935 25 1 0 -2.566583 3.214939 -0.000001 26 1 0 -5.164455 0.149802 0.882739 27 1 0 -4.887208 -1.347606 -0.000001 28 1 0 -5.164455 0.149804 -0.882739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4764229 0.2359414 0.2039441 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1011.2102639251 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 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) 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(RHF) = -720.043220840 A.U. after 1 cycles Convg = 0.1314D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 264 NBasis= 264 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 264 NOA= 57 NOB= 57 NVA= 207 NVB= 207 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.93D-13 3.33D-08 XBig12= 8.37D+01 6.91D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.93D-13 3.33D-08 XBig12= 5.89D+00 7.62D-01. 3 vectors produced by pass 2 Test12= 3.93D-13 3.33D-08 XBig12= 1.17D+00 4.15D-01. 3 vectors produced by pass 3 Test12= 3.93D-13 3.33D-08 XBig12= 1.10D-01 1.06D-01. 3 vectors produced by pass 4 Test12= 3.93D-13 3.33D-08 XBig12= 1.82D-02 3.87D-02. 3 vectors produced by pass 5 Test12= 3.93D-13 3.33D-08 XBig12= 2.09D-03 1.70D-02. 3 vectors produced by pass 6 Test12= 3.93D-13 3.33D-08 XBig12= 2.56D-04 4.69D-03. 3 vectors produced by pass 7 Test12= 3.93D-13 3.33D-08 XBig12= 3.08D-05 1.59D-03. 3 vectors produced by pass 8 Test12= 3.93D-13 3.33D-08 XBig12= 2.46D-06 6.40D-04. 3 vectors produced by pass 9 Test12= 3.93D-13 3.33D-08 XBig12= 3.20D-07 1.36D-04. 3 vectors produced by pass 10 Test12= 3.93D-13 3.33D-08 XBig12= 3.09D-08 4.06D-05. 2 vectors produced by pass 11 Test12= 3.93D-13 3.33D-08 XBig12= 2.89D-09 1.30D-05. 2 vectors produced by pass 12 Test12= 3.93D-13 3.33D-08 XBig12= 1.97D-10 1.84D-06. 2 vectors produced by pass 13 Test12= 3.93D-13 3.33D-08 XBig12= 2.00D-11 8.08D-07. 2 vectors produced by pass 14 Test12= 3.93D-13 3.33D-08 XBig12= 1.24D-12 2.13D-07. 2 vectors produced by pass 15 Test12= 3.93D-13 3.33D-08 XBig12= 9.79D-14 6.02D-08. Inverted reduced A of dimension 43 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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. Will reuse 3 saved solutions. 81 vectors produced by pass 0 Test12= 1.36D-14 1.15D-09 XBig12= 1.11D-01 1.20D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.36D-14 1.15D-09 XBig12= 8.86D-03 2.00D-02. 81 vectors produced by pass 2 Test12= 1.36D-14 1.15D-09 XBig12= 1.29D-04 1.76D-03. 81 vectors produced by pass 3 Test12= 1.36D-14 1.15D-09 XBig12= 1.43D-06 1.49D-04. 81 vectors produced by pass 4 Test12= 1.36D-14 1.15D-09 XBig12= 9.35D-09 1.36D-05. 81 vectors produced by pass 5 Test12= 1.36D-14 1.15D-09 XBig12= 5.46D-11 9.95D-07. 81 vectors produced by pass 6 Test12= 1.36D-14 1.15D-09 XBig12= 2.91D-13 7.51D-08. 32 vectors produced by pass 7 Test12= 1.36D-14 1.15D-09 XBig12= 1.43D-15 6.24D-09. Inverted reduced A of dimension 599 with in-core refinement. Isotropic polarizability for W= 0.000000 149.37 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.59806 -20.53317 -15.60850 -15.54872 -11.34852 Alpha occ. eigenvalues -- -11.32795 -11.30661 -11.27302 -11.25425 -11.25163 Alpha occ. eigenvalues -- -11.24630 -11.24489 -11.23601 -11.23429 -11.23110 Alpha occ. eigenvalues -- -11.22332 -1.41776 -1.40498 -1.33110 -1.20124 Alpha occ. eigenvalues -- -1.15842 -1.07821 -1.03458 -1.02352 -0.98279 Alpha occ. eigenvalues -- -0.97809 -0.87815 -0.85007 -0.82421 -0.77596 Alpha occ. eigenvalues -- -0.76154 -0.73885 -0.69936 -0.66711 -0.66620 Alpha occ. eigenvalues -- -0.65092 -0.62799 -0.61953 -0.60135 -0.59545 Alpha occ. eigenvalues -- -0.59455 -0.59190 -0.58244 -0.57023 -0.57001 Alpha occ. eigenvalues -- -0.56377 -0.54195 -0.52534 -0.50087 -0.48960 Alpha occ. eigenvalues -- -0.48529 -0.47431 -0.41685 -0.39895 -0.35302 Alpha occ. eigenvalues -- -0.34214 -0.27776 Alpha virt. eigenvalues -- 0.07361 0.14309 0.18608 0.21828 0.21937 Alpha virt. eigenvalues -- 0.22318 0.24816 0.27008 0.28084 0.28297 Alpha virt. eigenvalues -- 0.29225 0.31679 0.31846 0.32614 0.34146 Alpha virt. eigenvalues -- 0.34672 0.37410 0.38410 0.39277 0.39452 Alpha virt. eigenvalues -- 0.39918 0.44290 0.45718 0.48260 0.48987 Alpha virt. eigenvalues -- 0.50061 0.52317 0.52968 0.54444 0.57113 Alpha virt. eigenvalues -- 0.61549 0.64111 0.66701 0.69700 0.70916 Alpha virt. eigenvalues -- 0.71758 0.73579 0.73929 0.75054 0.75683 Alpha virt. eigenvalues -- 0.76194 0.76871 0.77586 0.78267 0.81642 Alpha virt. eigenvalues -- 0.82024 0.82488 0.82770 0.83493 0.84507 Alpha virt. eigenvalues -- 0.87236 0.87905 0.89208 0.89727 0.91189 Alpha virt. eigenvalues -- 0.92724 0.94443 0.96532 0.98454 0.98480 Alpha virt. eigenvalues -- 1.00681 1.02250 1.03113 1.03393 1.05264 Alpha virt. eigenvalues -- 1.07729 1.07837 1.09123 1.11701 1.12448 Alpha virt. eigenvalues -- 1.13443 1.14170 1.14340 1.15020 1.16432 Alpha virt. eigenvalues -- 1.16709 1.17011 1.18571 1.18893 1.19039 Alpha virt. eigenvalues -- 1.20392 1.22679 1.23761 1.24552 1.25220 Alpha virt. eigenvalues -- 1.26912 1.30983 1.32954 1.34177 1.34575 Alpha virt. eigenvalues -- 1.37309 1.38373 1.42945 1.44654 1.45264 Alpha virt. eigenvalues -- 1.49192 1.49465 1.49722 1.53044 1.54707 Alpha virt. eigenvalues -- 1.58175 1.58216 1.59675 1.60313 1.62867 Alpha virt. eigenvalues -- 1.63460 1.64644 1.67090 1.69541 1.72026 Alpha virt. eigenvalues -- 1.72670 1.73557 1.75202 1.77090 1.78000 Alpha virt. eigenvalues -- 1.79294 1.83574 1.88670 1.94880 1.97098 Alpha virt. eigenvalues -- 2.01088 2.02009 2.05555 2.05813 2.07733 Alpha virt. eigenvalues -- 2.08855 2.10342 2.12049 2.12148 2.13632 Alpha virt. eigenvalues -- 2.16079 2.17284 2.18817 2.21017 2.22880 Alpha virt. eigenvalues -- 2.26275 2.27344 2.30485 2.30843 2.32710 Alpha virt. eigenvalues -- 2.34815 2.36441 2.38684 2.39747 2.40780 Alpha virt. eigenvalues -- 2.41334 2.46071 2.46248 2.48424 2.50547 Alpha virt. eigenvalues -- 2.51742 2.56407 2.58925 2.59758 2.61238 Alpha virt. eigenvalues -- 2.63516 2.63910 2.64939 2.66250 2.67330 Alpha virt. eigenvalues -- 2.69586 2.75974 2.76927 2.79344 2.79636 Alpha virt. eigenvalues -- 2.83717 2.85159 2.90617 2.92575 2.93431 Alpha virt. eigenvalues -- 2.97695 2.97763 2.99093 3.02240 3.03199 Alpha virt. eigenvalues -- 3.04958 3.10908 3.10961 3.12897 3.19922 Alpha virt. eigenvalues -- 3.22494 3.30037 3.31399 3.33689 3.37684 Alpha virt. eigenvalues -- 3.41461 3.49264 3.60951 3.65067 3.73143 Alpha virt. eigenvalues -- 3.86286 4.36565 4.44338 4.51413 4.53921 Alpha virt. eigenvalues -- 4.55009 4.58359 4.59893 4.61857 4.68999 Alpha virt. eigenvalues -- 4.76055 4.79871 4.88342 4.93875 5.00350 Alpha virt. eigenvalues -- 5.19939 5.27800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078812 0.499989 -0.046191 -0.031738 -0.060248 0.558412 2 C 0.499989 4.925691 0.555436 -0.046109 -0.034098 -0.033350 3 C -0.046191 0.555436 4.782253 0.556086 -0.045142 -0.023483 4 C -0.031738 -0.046109 0.556086 4.922500 0.537345 -0.039817 5 C -0.060248 -0.034098 -0.045142 0.537345 4.978419 0.566806 6 C 0.558412 -0.033350 -0.023483 -0.039817 0.566806 4.368065 7 O -0.059014 0.004140 0.000074 0.001911 -0.047932 0.272131 8 C 0.004065 -0.041375 0.356086 -0.035298 0.004014 0.000043 9 C -0.000216 0.003766 -0.040413 -0.009634 -0.000126 0.000025 10 N -0.000006 0.000147 0.003528 -0.014562 -0.000020 0.000004 11 C 0.000000 0.000002 0.000201 0.000097 0.000002 0.000000 12 N 0.000000 0.000000 -0.000084 -0.000007 0.000000 0.000000 13 C 0.000000 -0.000125 0.003635 -0.000070 0.000000 0.000000 14 C 0.000000 0.000000 -0.000005 0.000017 0.000000 0.000000 15 O 0.000000 -0.000010 0.000380 0.000001 0.000000 0.000000 16 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 17 H 0.375395 -0.019921 0.001418 0.000191 0.002694 -0.034869 18 H -0.026074 0.375504 -0.031378 0.003123 0.000236 0.001128 19 H -0.000059 0.003479 -0.017611 0.365386 -0.029456 0.001957 20 H 0.003788 -0.000037 0.001686 -0.026989 0.378009 -0.029218 21 H 0.000132 0.000523 -0.000005 -0.000163 0.004603 -0.030394 22 H 0.000235 -0.000469 -0.037420 0.002091 -0.000074 -0.000006 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000004 -0.000026 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.059014 0.004065 -0.000216 -0.000006 0.000000 0.000000 2 C 0.004140 -0.041375 0.003766 0.000147 0.000002 0.000000 3 C 0.000074 0.356086 -0.040413 0.003528 0.000201 -0.000084 4 C 0.001911 -0.035298 -0.009634 -0.014562 0.000097 -0.000007 5 C -0.047932 0.004014 -0.000126 -0.000020 0.000002 0.000000 6 C 0.272131 0.000043 0.000025 0.000004 0.000000 0.000000 7 O 8.314649 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 5.048278 0.595100 -0.064788 0.000578 0.008716 9 C 0.000000 0.595100 4.909546 0.353313 -0.092019 -0.130166 10 N 0.000000 -0.064788 0.353313 6.920719 0.623423 -0.079850 11 C 0.000000 0.000578 -0.092019 0.623423 4.379099 0.299411 12 N 0.000000 0.008716 -0.130166 -0.079850 0.299411 7.511504 13 C 0.000000 -0.053559 0.408286 -0.076528 -0.059935 0.260881 14 C 0.000000 -0.000073 0.006040 -0.054647 0.359226 -0.067876 15 O 0.000000 0.007123 -0.082363 0.003474 0.000723 -0.087543 16 C 0.000000 -0.000096 0.005973 0.002638 -0.025587 0.179155 17 H -0.002487 -0.000103 0.000002 0.000000 0.000000 0.000000 18 H -0.000043 -0.001226 0.000127 0.000003 0.000000 0.000000 19 H -0.000039 -0.006153 0.001217 0.014764 0.000195 0.000044 20 H -0.000106 -0.000091 -0.000001 -0.000007 0.000000 0.000000 21 H 0.268101 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.377003 -0.033149 0.002758 -0.000193 0.000629 23 H 0.000000 0.000004 -0.000107 0.000242 -0.037565 0.000538 24 H 0.000000 0.000004 -0.000107 0.000242 -0.037565 0.000538 25 H 0.000000 -0.000034 -0.000086 0.003406 -0.035815 0.003531 26 H 0.000000 0.000002 -0.000103 0.000047 -0.001177 -0.045244 27 H 0.000000 -0.000025 0.000577 -0.000201 0.001899 -0.034724 28 H 0.000000 0.000002 -0.000103 0.000047 -0.001177 -0.045244 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.375395 -0.026074 2 C -0.000125 0.000000 -0.000010 0.000000 -0.019921 0.375504 3 C 0.003635 -0.000005 0.000380 -0.000001 0.001418 -0.031378 4 C -0.000070 0.000017 0.000001 0.000000 0.000191 0.003123 5 C 0.000000 0.000000 0.000000 0.000000 0.002694 0.000236 6 C 0.000000 0.000000 0.000000 0.000000 -0.034869 0.001128 7 O 0.000000 0.000000 0.000000 0.000000 -0.002487 -0.000043 8 C -0.053559 -0.000073 0.007123 -0.000096 -0.000103 -0.001226 9 C 0.408286 0.006040 -0.082363 0.005973 0.000002 0.000127 10 N -0.076528 -0.054647 0.003474 0.002638 0.000000 0.000003 11 C -0.059935 0.359226 0.000723 -0.025587 0.000000 0.000000 12 N 0.260881 -0.067876 -0.087543 0.179155 0.000000 0.000000 13 C 4.116551 0.001397 0.621911 -0.020158 0.000000 -0.000001 14 C 0.001397 5.147510 -0.000049 -0.004809 0.000000 0.000000 15 O 0.621911 -0.000049 8.127081 -0.000868 0.000000 -0.000002 16 C -0.020158 -0.004809 -0.000868 4.957276 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.478534 -0.001685 18 H -0.000001 0.000000 -0.000002 0.000000 -0.001685 0.461771 19 H 0.000164 -0.000066 -0.000001 0.000000 0.000008 -0.000104 20 H 0.000000 0.000000 0.000000 0.000000 -0.000110 0.000011 21 H 0.000000 0.000000 0.000000 0.000000 0.004200 -0.000009 22 H -0.002985 0.000006 0.009239 -0.000005 -0.000008 0.003608 23 H -0.000041 0.385900 -0.000001 -0.000313 0.000000 0.000000 24 H -0.000041 0.385900 -0.000001 -0.000313 0.000000 0.000000 25 H 0.000056 0.388668 0.000000 0.000045 0.000000 0.000000 26 H 0.000712 0.000067 0.000130 0.402432 0.000000 0.000000 27 H -0.001677 -0.000002 0.010378 0.397116 0.000000 0.000000 28 H 0.000712 0.000067 0.000130 0.402432 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000059 0.003788 0.000132 0.000235 0.000000 0.000000 2 C 0.003479 -0.000037 0.000523 -0.000469 0.000000 0.000000 3 C -0.017611 0.001686 -0.000005 -0.037420 0.000000 0.000000 4 C 0.365386 -0.026989 -0.000163 0.002091 0.000000 0.000000 5 C -0.029456 0.378009 0.004603 -0.000074 0.000000 0.000000 6 C 0.001957 -0.029218 -0.030394 -0.000006 0.000000 0.000000 7 O -0.000039 -0.000106 0.268101 0.000000 0.000000 0.000000 8 C -0.006153 -0.000091 0.000000 0.377003 0.000004 0.000004 9 C 0.001217 -0.000001 0.000000 -0.033149 -0.000107 -0.000107 10 N 0.014764 -0.000007 0.000000 0.002758 0.000242 0.000242 11 C 0.000195 0.000000 0.000000 -0.000193 -0.037565 -0.037565 12 N 0.000044 0.000000 0.000000 0.000629 0.000538 0.000538 13 C 0.000164 0.000000 0.000000 -0.002985 -0.000041 -0.000041 14 C -0.000066 0.000000 0.000000 0.000006 0.385900 0.385900 15 O -0.000001 0.000000 0.000000 0.009239 -0.000001 -0.000001 16 C 0.000000 0.000000 0.000000 -0.000005 -0.000313 -0.000313 17 H 0.000008 -0.000110 0.004200 -0.000008 0.000000 0.000000 18 H -0.000104 0.000011 -0.000009 0.003608 0.000000 0.000000 19 H 0.397183 -0.001479 0.000003 -0.000079 0.000001 0.000001 20 H -0.001479 0.453792 -0.000176 0.000001 0.000000 0.000000 21 H 0.000003 -0.000176 0.294018 0.000000 0.000000 0.000000 22 H -0.000079 0.000001 0.000000 0.435491 0.000000 0.000000 23 H 0.000001 0.000000 0.000000 0.000000 0.506655 -0.029360 24 H 0.000001 0.000000 0.000000 0.000000 -0.029360 0.506655 25 H 0.000091 0.000000 0.000000 0.000000 -0.019106 -0.019106 26 H 0.000000 0.000000 0.000000 0.000000 0.000416 -0.000078 27 H 0.000000 0.000000 0.000000 -0.000005 0.000011 0.000011 28 H 0.000000 0.000000 0.000000 0.000000 -0.000078 0.000416 25 26 27 28 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000004 0.000000 0.000000 0.000000 4 C -0.000026 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 8 C -0.000034 0.000002 -0.000025 0.000002 9 C -0.000086 -0.000103 0.000577 -0.000103 10 N 0.003406 0.000047 -0.000201 0.000047 11 C -0.035815 -0.001177 0.001899 -0.001177 12 N 0.003531 -0.045244 -0.034724 -0.045244 13 C 0.000056 0.000712 -0.001677 0.000712 14 C 0.388668 0.000067 -0.000002 0.000067 15 O 0.000000 0.000130 0.010378 0.000130 16 C 0.000045 0.402432 0.397116 0.402432 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.000091 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 -0.000005 0.000000 23 H -0.019106 0.000416 0.000011 -0.000078 24 H -0.019106 -0.000078 0.000011 0.000416 25 H 0.456133 -0.000009 0.000003 -0.000009 26 H -0.000009 0.522755 -0.022769 -0.037283 27 H 0.000003 -0.022769 0.437410 -0.022769 28 H -0.000009 -0.037283 -0.022769 0.522755 Mulliken atomic charges: 1 1 C -0.297280 2 C -0.193182 3 C -0.019055 4 C -0.184339 5 C -0.255031 6 C 0.422567 7 O -0.751385 8 C -0.198196 9 C 0.104620 10 N -0.638144 11 C 0.626176 12 N -0.774211 13 C 0.800815 14 C -0.547273 15 O -0.609734 16 C -0.294917 17 H 0.196741 18 H 0.215011 19 H 0.270555 20 H 0.220928 21 H 0.459165 22 H 0.243333 23 H 0.192804 24 H 0.192804 25 H 0.222256 26 H 0.180102 27 H 0.234768 28 H 0.180102 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100540 2 C 0.021829 3 C -0.019055 4 C 0.086217 5 C -0.034103 6 C 0.422567 7 O -0.292220 8 C 0.045136 9 C 0.104620 10 N -0.638144 11 C 0.626176 12 N -0.774211 13 C 0.800815 14 C 0.060591 15 O -0.609734 16 C 0.300054 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.259235 2 C 0.205108 3 C -0.342519 4 C 0.136316 5 C -0.289146 6 C 0.865611 7 O -1.019748 8 C 0.544850 9 C -0.460162 10 N -0.903383 11 C 0.968317 12 N -0.927235 13 C 1.397581 14 C 0.034277 15 O -0.960986 16 C 0.504290 17 H 0.011332 18 H 0.039042 19 H 0.099448 20 H 0.045504 21 H 0.354867 22 H 0.027898 23 H -0.017836 24 H -0.017836 25 H 0.023737 26 H -0.054816 27 H 0.049541 28 H -0.054816 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.247903 2 C 0.244150 3 C -0.342519 4 C 0.235764 5 C -0.243642 6 C 0.865611 7 O -0.664881 8 C 0.572748 9 C -0.460162 10 N -0.903383 11 C 0.968317 12 N -0.927235 13 C 1.397581 14 C 0.022342 15 O -0.960986 16 C 0.444199 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): = 5045.6509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8501 Y= 1.4261 Z= 0.0000 Tot= 1.6603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3902 YY= -95.1621 ZZ= -95.9707 XY= -21.7857 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.7841 YY= -9.9878 ZZ= -10.7964 XY= -21.7857 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6726 YYY= 25.1033 ZZZ= 0.0000 XYY= 18.4495 XXY= -18.4701 XXZ= 0.0000 XZZ= -13.1250 YZZ= 0.4232 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4380.1181 YYYY= -988.4315 ZZZZ= -107.2412 XXXY= -371.6842 XXXZ= -0.0001 YYYX= -73.3745 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1116.1454 XXZZ= -956.6966 YYZZ= -188.3970 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.1651 N-N= 1.011210263925D+03 E-N=-3.707004598187D+03 KE= 7.191229916327D+02 Exact polarizability: 254.278 -10.175 134.389 0.000 0.000 59.441 Approx polarizability: 180.233 -4.618 133.683 0.000 0.000 66.820 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 --- -2.4587 -1.1788 -0.7233 -0.0009 0.0002 0.0003 Low frequencies --- 40.7241 55.2943 85.4548 Diagonal vibrational polarizability: 41.0389427 11.7923657 110.3751127 Diagonal vibrational hyperpolarizability: 480.3129080 61.7052820 -0.0001510 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 -- 40.7241 55.2943 85.4548 Red. masses -- 3.7626 4.8361 5.1946 Frc consts -- 0.0037 0.0087 0.0223 IR Inten -- 3.3354 0.6168 1.0387 Raman Activ -- 3.4222 0.5082 0.6560 Depolar (P) -- 0.7500 0.7500 0.5826 Depolar (U) -- 0.8571 0.8571 0.7363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.21 0.00 0.00 -0.05 0.02 0.07 0.00 2 6 0.00 0.00 -0.16 0.00 0.00 -0.16 0.05 -0.03 0.00 3 6 0.00 0.00 0.06 0.00 0.00 -0.14 -0.02 -0.11 0.00 4 6 0.00 0.00 0.25 0.00 0.00 -0.03 -0.11 -0.09 0.00 5 6 0.00 0.00 0.21 0.00 0.00 0.09 -0.15 0.01 0.00 6 6 0.00 0.00 -0.03 0.00 0.00 0.09 -0.08 0.09 0.00 7 8 0.00 0.00 -0.07 0.00 0.00 0.23 -0.12 0.19 0.00 8 6 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 -0.17 0.00 9 6 0.00 0.00 0.07 0.00 0.00 -0.15 0.02 -0.14 0.00 10 7 0.00 0.00 0.00 0.00 0.00 -0.20 0.12 -0.12 0.00 11 6 0.00 0.00 -0.05 0.00 0.00 -0.08 0.13 -0.02 0.00 12 7 0.00 0.00 -0.03 0.00 0.00 0.06 0.04 0.04 0.00 13 6 0.00 0.00 0.06 0.00 0.00 0.01 -0.04 -0.04 0.00 14 6 0.00 0.00 -0.15 0.00 0.00 -0.09 0.26 0.05 0.00 15 8 0.00 0.00 0.11 0.00 0.00 0.10 -0.14 -0.02 0.00 16 6 0.00 0.00 -0.08 0.00 0.00 0.30 0.02 0.17 0.00 17 1 0.00 0.00 -0.39 0.00 0.00 -0.06 0.07 0.13 0.00 18 1 0.00 0.00 -0.30 0.00 0.00 -0.24 0.13 -0.05 0.00 19 1 0.00 0.00 0.42 0.00 0.00 -0.01 -0.16 -0.14 0.00 20 1 0.00 0.00 0.36 0.00 0.00 0.19 -0.23 0.03 0.00 21 1 0.00 0.00 -0.24 0.00 0.00 0.22 -0.06 0.25 0.00 22 1 0.00 0.00 0.10 0.00 0.00 -0.11 0.02 -0.17 0.00 23 1 -0.04 0.04 -0.18 0.09 0.06 -0.03 0.27 0.11 0.00 24 1 0.04 -0.04 -0.18 -0.09 -0.06 -0.03 0.27 0.11 0.00 25 1 0.00 0.00 -0.16 0.00 0.00 -0.22 0.34 -0.02 0.00 26 1 -0.04 0.05 -0.13 0.15 0.02 0.37 0.06 0.21 0.00 27 1 0.00 0.00 -0.03 0.00 0.00 0.36 -0.08 0.18 0.00 28 1 0.04 -0.05 -0.13 -0.15 -0.02 0.37 0.06 0.21 0.00 4 5 6 A A A Frequencies -- 100.9524 115.5356 159.7411 Red. masses -- 1.3318 2.6866 1.8963 Frc consts -- 0.0080 0.0211 0.0285 IR Inten -- 0.2307 4.5859 0.0251 Raman Activ -- 0.2863 0.0210 0.2672 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.02 2 6 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 0.02 3 6 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 0.01 4 6 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 0.03 5 6 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 0.03 6 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.05 0.00 0.00 0.14 0.00 0.00 -0.03 8 6 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.07 10 7 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.11 11 6 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.06 12 7 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.06 13 6 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 0.00 14 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.14 15 8 0.00 0.00 0.04 0.00 0.00 0.16 0.00 0.00 0.12 16 6 0.00 0.00 -0.10 0.00 0.00 -0.14 0.00 0.00 -0.08 17 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 18 1 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 0.02 19 1 0.00 0.00 -0.05 0.00 0.00 -0.14 0.00 0.00 0.03 20 1 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.03 21 1 0.00 0.00 0.07 0.00 0.00 0.19 0.00 0.00 -0.05 22 1 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 0.06 23 1 0.14 0.05 0.13 -0.21 -0.08 -0.15 0.39 0.03 0.43 24 1 -0.14 -0.05 0.13 0.21 0.08 -0.15 -0.39 -0.03 0.43 25 1 0.00 0.00 -0.12 0.00 0.00 0.24 0.00 0.00 -0.19 26 1 -0.14 0.43 -0.38 -0.05 -0.35 0.01 0.00 -0.22 0.03 27 1 0.00 0.00 0.39 0.00 0.00 -0.57 0.00 0.00 -0.34 28 1 0.14 -0.43 -0.38 0.05 0.35 0.01 0.00 0.22 0.03 7 8 9 A A A Frequencies -- 194.2141 215.6266 220.9299 Red. masses -- 1.5521 4.3761 7.1943 Frc consts -- 0.0345 0.1199 0.2069 IR Inten -- 0.1413 0.2427 0.1281 Raman Activ -- 0.5517 0.2593 1.8709 Depolar (P) -- 0.7500 0.7500 0.5165 Depolar (U) -- 0.8571 0.8571 0.6812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.04 0.04 0.07 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 0.02 0.01 0.16 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.18 0.00 4 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.14 0.17 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 0.05 0.19 0.09 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.15 0.04 0.00 7 8 0.00 0.00 0.05 0.00 0.00 -0.05 0.21 -0.09 0.00 8 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.03 0.02 0.00 9 6 0.00 0.00 0.09 0.00 0.00 -0.09 -0.08 -0.16 0.00 10 7 0.00 0.00 0.08 0.00 0.00 -0.18 -0.05 -0.17 0.00 11 6 0.00 0.00 0.02 0.00 0.00 0.07 -0.03 -0.10 0.00 12 7 0.00 0.00 0.03 0.00 0.00 0.42 -0.10 -0.05 0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.08 -0.16 -0.13 0.00 14 6 0.00 0.00 -0.09 0.00 0.00 -0.05 0.08 -0.04 0.00 15 8 0.00 0.00 -0.09 0.00 0.00 -0.09 -0.30 -0.10 0.00 16 6 0.00 0.00 0.02 0.00 0.00 -0.11 -0.13 0.12 0.00 17 1 0.00 0.00 -0.04 0.00 0.00 0.05 -0.02 0.00 0.00 18 1 0.00 0.00 -0.03 0.00 0.00 0.02 -0.02 0.17 0.00 19 1 0.00 0.00 -0.03 0.00 0.00 0.03 0.19 0.24 0.00 20 1 0.00 0.00 -0.05 0.00 0.00 0.06 0.23 0.08 0.00 21 1 0.00 0.00 0.08 0.00 0.00 -0.09 0.12 -0.16 0.00 22 1 0.00 0.00 0.03 0.00 0.00 0.01 0.22 0.01 0.00 23 1 0.37 0.27 0.15 -0.09 0.05 -0.13 0.09 0.03 0.00 24 1 -0.37 -0.27 0.15 0.09 -0.05 -0.13 0.09 0.03 0.00 25 1 0.00 0.00 -0.63 0.00 0.00 -0.04 0.16 -0.11 0.00 26 1 0.01 -0.14 0.09 -0.30 -0.30 -0.12 -0.07 0.18 0.00 27 1 0.00 0.00 -0.16 0.00 0.00 -0.53 -0.28 0.14 0.00 28 1 -0.01 0.14 0.09 0.30 0.30 -0.12 -0.07 0.18 0.00 10 11 12 A A A Frequencies -- 252.8597 265.7780 304.2888 Red. masses -- 4.1188 4.4129 3.0802 Frc consts -- 0.1552 0.1837 0.1680 IR Inten -- 6.0175 0.2645 3.8276 Raman Activ -- 0.9930 2.3305 2.7873 Depolar (P) -- 0.7500 0.3495 0.2061 Depolar (U) -- 0.8571 0.5180 0.3417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.19 0.17 -0.01 0.00 0.06 0.00 0.00 2 6 0.00 0.00 -0.02 0.17 -0.10 0.00 0.06 -0.03 0.00 3 6 0.00 0.00 0.15 0.09 -0.15 0.00 0.02 -0.05 0.00 4 6 0.00 0.00 -0.02 0.07 -0.16 0.00 0.03 -0.05 0.00 5 6 0.00 0.00 -0.16 0.04 -0.08 0.00 0.03 -0.03 0.00 6 6 0.00 0.00 -0.09 0.11 0.01 0.00 0.05 0.00 0.00 7 8 0.00 0.00 0.17 0.06 0.16 0.00 0.03 0.06 0.00 8 6 0.00 0.00 0.30 0.00 -0.03 0.00 -0.02 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.02 0.00 -0.03 0.02 0.00 10 7 0.00 0.00 -0.18 -0.05 0.04 0.00 -0.05 0.01 0.00 11 6 0.00 0.00 -0.07 -0.06 0.02 0.00 -0.05 0.05 0.00 12 7 0.00 0.00 0.03 -0.05 0.04 0.00 -0.06 0.03 0.00 13 6 0.00 0.00 0.00 -0.05 0.03 0.00 -0.05 0.05 0.00 14 6 0.00 0.00 0.09 -0.24 -0.07 0.00 0.12 0.15 0.00 15 8 0.00 0.00 -0.08 -0.11 0.05 0.00 -0.12 0.06 0.00 16 6 0.00 0.00 0.01 -0.06 0.13 0.00 -0.03 -0.28 0.00 17 1 0.00 0.00 -0.27 0.20 0.02 0.00 0.06 0.00 0.00 18 1 0.00 0.00 -0.01 0.25 -0.12 0.00 0.09 -0.03 0.00 19 1 0.00 0.00 0.00 0.04 -0.18 0.00 0.03 -0.05 0.00 20 1 0.00 0.00 -0.20 -0.04 -0.06 0.00 0.00 -0.02 0.00 21 1 0.00 0.00 0.33 0.16 0.24 0.00 0.07 0.09 0.00 22 1 0.00 0.00 0.54 -0.08 -0.03 0.00 -0.05 0.01 0.00 23 1 -0.10 -0.19 0.04 -0.26 -0.19 0.00 0.14 0.26 0.00 24 1 0.10 0.19 0.04 -0.26 -0.19 0.00 0.14 0.26 0.00 25 1 0.00 0.00 0.35 -0.39 0.07 0.00 0.27 0.02 0.00 26 1 -0.01 0.01 0.00 -0.03 0.16 0.00 -0.14 -0.40 0.00 27 1 0.00 0.00 0.01 -0.14 0.14 0.00 0.26 -0.33 0.00 28 1 0.01 -0.01 0.00 -0.03 0.16 0.00 -0.14 -0.40 0.00 13 14 15 A A A Frequencies -- 351.4941 365.6151 406.8425 Red. masses -- 1.1049 4.1848 5.2457 Frc consts -- 0.0804 0.3296 0.5116 IR Inten -- 135.5462 4.3055 16.3908 Raman Activ -- 2.0913 2.4813 3.0913 Depolar (P) -- 0.7500 0.4120 0.7500 Depolar (U) -- 0.8571 0.5836 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.04 -0.02 0.00 0.00 0.00 -0.12 2 6 0.00 0.00 0.01 0.03 -0.03 0.00 0.00 0.00 0.13 3 6 0.00 0.00 0.01 0.01 -0.04 0.00 0.00 0.00 0.24 4 6 0.00 0.00 0.02 0.03 -0.05 0.00 0.00 0.00 0.20 5 6 0.00 0.00 0.01 0.02 -0.04 0.00 0.00 0.00 -0.22 6 6 0.00 0.00 -0.01 0.04 -0.01 0.00 0.00 0.00 -0.17 7 8 0.00 0.00 -0.07 0.02 0.07 0.00 0.00 0.00 0.15 8 6 0.00 0.00 -0.02 -0.04 0.04 0.00 0.00 0.00 -0.19 9 6 0.00 0.00 -0.01 -0.05 0.04 0.00 0.00 0.00 -0.23 10 7 0.00 0.00 0.01 -0.14 0.00 0.00 0.00 0.00 0.10 11 6 0.00 0.00 0.01 -0.14 -0.04 0.00 0.00 0.00 0.14 12 7 0.00 0.00 0.00 -0.13 -0.08 0.00 0.00 0.00 0.03 13 6 0.00 0.00 -0.01 0.00 -0.04 0.00 0.00 0.00 -0.11 14 6 0.00 0.00 0.00 0.13 0.11 0.00 0.00 0.00 -0.04 15 8 0.00 0.00 0.01 0.27 -0.10 0.00 0.00 0.00 0.11 16 6 0.00 0.00 0.00 -0.18 0.12 0.00 0.00 0.00 -0.02 17 1 0.00 0.00 -0.06 0.04 -0.02 0.00 0.00 0.00 -0.13 18 1 0.00 0.00 0.00 0.05 -0.03 0.00 0.00 0.00 0.15 19 1 0.00 0.00 0.05 0.03 -0.04 0.00 0.00 0.00 0.31 20 1 0.00 0.00 0.04 0.01 -0.04 0.00 0.00 0.00 -0.34 21 1 0.00 0.00 0.99 0.07 0.11 0.00 0.00 0.00 -0.12 22 1 0.00 0.00 -0.05 -0.08 0.04 0.00 0.00 0.00 -0.49 23 1 0.00 0.01 -0.01 0.17 0.33 0.00 -0.04 0.18 -0.09 24 1 0.00 -0.01 -0.01 0.17 0.33 0.00 0.04 -0.18 -0.09 25 1 0.00 0.00 -0.02 0.39 -0.13 0.00 0.00 0.00 -0.19 26 1 0.00 0.00 0.00 -0.10 0.21 0.00 -0.03 -0.01 -0.03 27 1 0.00 0.00 0.00 -0.38 0.15 0.00 0.00 0.00 -0.03 28 1 0.00 0.00 0.00 -0.10 0.21 0.00 0.03 0.01 -0.03 16 17 18 A A A Frequencies -- 452.2702 463.2280 544.5963 Red. masses -- 4.1278 3.0904 3.8474 Frc consts -- 0.4975 0.3907 0.6723 IR Inten -- 27.8370 0.7914 2.4867 Raman Activ -- 0.2554 0.0123 3.3198 Depolar (P) -- 0.5811 0.7500 0.7500 Depolar (U) -- 0.7350 0.8571 0.8571 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 0.06 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 -0.03 0.00 0.00 0.09 4 6 -0.06 -0.11 0.00 0.00 0.00 0.21 0.00 0.00 -0.10 5 6 -0.10 0.14 0.00 0.00 0.00 -0.20 0.00 0.00 0.01 6 6 -0.02 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.20 7 8 0.15 -0.24 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 8 6 -0.03 -0.08 0.00 0.00 0.00 0.02 0.00 0.00 0.18 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.23 10 7 -0.01 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 11 6 -0.02 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.22 12 7 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 13 6 0.00 0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.15 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 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 17 1 0.10 0.32 0.00 0.00 0.00 0.46 0.00 0.00 -0.13 18 1 0.28 -0.06 0.00 0.00 0.00 -0.48 0.00 0.00 -0.45 19 1 -0.15 -0.20 0.00 0.00 0.00 0.47 0.00 0.00 -0.31 20 1 -0.32 0.20 0.00 0.00 0.00 -0.37 0.00 0.00 -0.21 21 1 -0.19 -0.54 0.00 0.00 0.00 0.04 0.00 0.00 -0.03 22 1 -0.10 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 0.37 23 1 -0.01 0.03 0.00 0.01 -0.05 0.02 -0.11 0.28 -0.12 24 1 -0.01 0.03 0.00 -0.01 0.05 0.02 0.11 -0.28 -0.12 25 1 -0.01 0.02 0.00 0.00 0.00 0.05 0.00 0.00 -0.21 26 1 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 27 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 28 1 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 557.3783 603.1125 613.6539 Red. masses -- 6.5409 2.4204 5.2536 Frc consts -- 1.1973 0.5187 1.1656 IR Inten -- 38.9833 16.3897 32.3438 Raman Activ -- 4.7494 2.1461 5.6697 Depolar (P) -- 0.2516 0.7500 0.6510 Depolar (U) -- 0.4021 0.8571 0.7886 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.07 0.00 0.00 0.00 -0.03 0.04 -0.04 0.00 2 6 0.16 -0.15 0.00 0.00 0.00 -0.03 0.05 0.00 0.00 3 6 0.27 0.02 0.00 0.00 0.00 0.21 0.07 0.04 0.00 4 6 0.05 0.05 0.00 0.00 0.00 -0.03 0.02 0.07 0.00 5 6 -0.04 0.14 0.00 0.00 0.00 -0.03 0.01 0.04 0.00 6 6 -0.20 -0.02 0.00 0.00 0.00 0.19 -0.06 -0.03 0.00 7 8 -0.25 -0.12 0.00 0.00 0.00 -0.04 -0.09 -0.03 0.00 8 6 0.22 0.21 0.00 0.00 0.00 -0.11 0.08 -0.05 0.00 9 6 0.11 0.07 0.00 0.00 0.00 0.08 0.07 -0.04 0.00 10 7 -0.11 0.05 0.00 0.00 0.00 0.01 0.11 -0.08 0.00 11 6 -0.11 -0.05 0.00 0.00 0.00 -0.14 0.10 -0.05 0.00 12 7 0.01 -0.08 0.00 0.00 0.00 0.04 -0.18 0.10 0.00 13 6 0.06 -0.07 0.00 0.00 0.00 0.05 -0.05 0.18 0.00 14 6 0.01 0.03 0.00 0.00 0.00 -0.01 0.09 -0.21 0.00 15 8 -0.16 -0.03 0.00 0.00 0.00 -0.02 0.11 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 -0.43 0.08 0.01 0.00 18 1 0.08 -0.13 0.00 0.00 0.00 -0.37 0.00 0.01 0.00 19 1 -0.12 -0.12 0.00 0.00 0.00 -0.38 -0.01 0.04 0.00 20 1 0.09 0.11 0.00 0.00 0.00 -0.42 0.10 0.02 0.00 21 1 -0.30 -0.16 0.00 0.00 0.00 -0.03 -0.08 -0.02 0.00 22 1 0.22 0.21 0.00 0.00 0.00 -0.37 0.14 -0.05 0.00 23 1 0.04 0.18 0.00 0.07 -0.17 0.07 0.06 -0.36 -0.01 24 1 0.04 0.18 0.00 -0.07 0.17 0.07 0.06 -0.36 0.01 25 1 0.19 -0.13 0.00 0.00 0.00 0.11 -0.08 -0.06 0.00 26 1 0.06 0.10 0.00 -0.02 -0.01 0.00 -0.37 -0.12 0.01 27 1 -0.15 0.06 0.00 0.00 0.00 0.00 -0.13 -0.08 0.00 28 1 0.06 0.10 0.00 0.02 0.01 0.00 -0.37 -0.12 -0.01 22 23 24 A A A Frequencies -- 655.2247 698.0807 737.5162 Red. masses -- 4.6550 6.7824 4.9178 Frc consts -- 1.1775 1.9474 1.5760 IR Inten -- 14.9989 4.4667 13.8185 Raman Activ -- 17.4830 8.8896 12.6601 Depolar (P) -- 0.2076 0.7368 0.7500 Depolar (U) -- 0.3439 0.8484 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 0.00 -0.28 0.07 0.00 0.00 0.00 -0.04 2 6 0.08 0.06 0.00 -0.18 -0.29 0.00 0.00 0.00 0.06 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 -0.10 0.00 0.00 0.00 0.06 5 6 0.00 0.01 0.00 0.22 0.26 0.00 0.00 0.00 -0.04 6 6 -0.04 -0.05 0.00 -0.05 0.09 0.00 0.00 0.00 0.09 7 8 -0.08 -0.04 0.00 -0.06 0.08 0.00 0.00 0.00 -0.01 8 6 0.08 -0.14 0.00 -0.03 0.04 0.00 0.00 0.00 -0.12 9 6 -0.01 -0.20 0.00 -0.06 -0.05 0.00 0.00 0.00 0.20 10 7 0.04 -0.12 0.00 0.07 -0.04 0.00 0.00 0.00 -0.29 11 6 0.04 0.17 0.00 0.09 0.07 0.00 0.00 0.00 0.32 12 7 -0.03 0.08 0.00 -0.01 0.04 0.00 0.00 0.00 -0.19 13 6 -0.05 -0.05 0.00 -0.07 -0.04 0.00 0.00 0.00 0.17 14 6 -0.18 0.30 0.00 -0.02 0.05 0.00 0.00 0.00 0.06 15 8 0.10 -0.10 0.00 0.04 -0.08 0.00 0.00 0.00 -0.05 16 6 -0.04 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.03 17 1 0.11 -0.03 0.00 -0.19 0.17 0.00 0.00 0.00 -0.28 18 1 0.02 0.07 0.00 -0.09 -0.31 0.00 0.00 0.00 -0.01 19 1 -0.03 0.09 0.00 0.28 -0.17 0.00 0.00 0.00 -0.03 20 1 0.11 -0.02 0.00 0.14 0.28 0.00 0.00 0.00 -0.27 21 1 -0.07 -0.03 0.00 0.00 0.12 0.00 0.00 0.00 -0.01 22 1 0.23 -0.15 0.00 -0.01 0.03 0.00 0.00 0.00 -0.10 23 1 -0.21 0.17 -0.01 -0.05 -0.06 -0.01 -0.21 0.40 -0.14 24 1 -0.21 0.17 0.01 -0.05 -0.06 0.01 0.21 -0.40 -0.14 25 1 -0.38 0.49 0.00 -0.17 0.19 0.00 0.00 0.00 -0.19 26 1 -0.10 -0.07 0.00 -0.07 -0.06 0.00 0.12 0.03 0.02 27 1 0.07 -0.03 0.00 0.05 -0.03 0.00 0.00 0.00 0.03 28 1 -0.10 -0.07 0.00 -0.07 -0.06 0.00 -0.12 -0.03 0.02 25 26 27 A A A Frequencies -- 777.3844 801.8755 818.0027 Red. masses -- 6.5392 3.6235 5.5869 Frc consts -- 2.3283 1.3727 2.2026 IR Inten -- 9.2805 1.1444 12.8469 Raman Activ -- 16.7072 9.8995 11.9605 Depolar (P) -- 0.4130 0.7500 0.2113 Depolar (U) -- 0.5846 0.8571 0.3489 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.00 0.00 0.00 0.12 -0.18 0.01 0.00 2 6 0.09 0.02 0.00 0.00 0.00 -0.14 -0.15 -0.05 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.27 0.03 0.01 0.00 4 6 -0.07 -0.04 0.00 0.00 0.00 -0.14 -0.10 -0.03 0.00 5 6 -0.07 -0.07 0.00 0.00 0.00 0.14 -0.09 -0.07 0.00 6 6 0.00 0.01 0.00 0.00 0.00 -0.27 0.05 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 0.27 0.00 0.00 0.00 -0.04 0.24 -0.02 0.00 9 6 -0.12 0.13 0.00 0.00 0.00 0.07 0.27 0.04 0.00 10 7 0.21 0.19 0.00 0.00 0.00 -0.07 0.09 0.10 0.00 11 6 0.23 0.12 0.00 0.00 0.00 0.05 0.03 0.00 0.00 12 7 -0.01 0.03 0.00 0.00 0.00 -0.02 -0.01 -0.09 0.00 13 6 -0.16 -0.17 0.00 0.00 0.00 0.01 0.15 -0.08 0.00 14 6 0.09 -0.04 0.00 0.00 0.00 0.01 -0.06 0.12 0.00 15 8 -0.02 -0.28 0.00 0.00 0.00 0.00 -0.10 -0.03 0.00 16 6 -0.13 -0.04 0.00 0.00 0.00 0.00 -0.25 -0.04 0.00 17 1 0.13 0.02 0.00 0.00 0.00 0.48 -0.27 -0.09 0.00 18 1 0.10 0.01 0.00 0.00 0.00 -0.34 -0.23 -0.03 0.00 19 1 -0.07 -0.05 0.00 0.00 0.00 -0.36 -0.14 -0.07 0.00 20 1 -0.11 -0.06 0.00 0.00 0.00 0.43 -0.21 -0.04 0.00 21 1 -0.04 -0.07 0.00 0.00 0.00 0.04 0.16 0.05 0.00 22 1 -0.18 0.28 0.00 0.00 0.00 -0.29 0.27 -0.02 0.00 23 1 0.03 -0.29 -0.01 -0.03 0.06 -0.02 -0.07 0.12 0.00 24 1 0.03 -0.29 0.01 0.03 -0.06 -0.02 -0.07 0.12 0.00 25 1 -0.21 0.23 0.00 0.00 0.00 -0.02 -0.10 0.16 0.00 26 1 -0.19 -0.11 0.01 0.02 0.00 0.00 -0.17 0.04 0.00 27 1 0.02 -0.07 0.00 0.00 0.00 0.00 -0.40 -0.01 0.00 28 1 -0.19 -0.11 -0.01 -0.02 0.00 0.00 -0.17 0.04 0.00 28 29 30 A A A Frequencies -- 864.5147 870.7763 911.8559 Red. masses -- 7.3263 5.8178 1.3638 Frc consts -- 3.2261 2.5991 0.6681 IR Inten -- 11.5701 0.3707 31.9866 Raman Activ -- 2.8455 54.7695 4.1625 Depolar (P) -- 0.7500 0.3602 0.7500 Depolar (U) -- 0.8571 0.5296 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.05 -0.09 0.00 0.00 0.00 -0.13 2 6 0.00 0.00 0.01 -0.04 -0.19 0.00 0.00 0.00 -0.07 3 6 0.00 0.00 0.05 0.10 0.05 0.00 0.00 0.00 0.04 4 6 0.00 0.00 -0.01 -0.17 0.00 0.00 0.00 0.00 0.02 5 6 0.00 0.00 0.02 -0.15 -0.02 0.00 0.00 0.00 0.03 6 6 0.00 0.00 -0.06 0.02 0.03 0.00 0.00 0.00 0.07 7 8 0.00 0.00 0.01 0.19 0.06 0.00 0.00 0.00 -0.02 8 6 0.00 0.00 -0.05 0.12 0.32 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.38 -0.10 -0.10 0.00 0.00 0.00 -0.02 10 7 0.00 0.00 0.14 -0.07 -0.27 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 12 7 0.00 0.00 -0.13 -0.02 0.11 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.59 -0.07 0.05 0.00 0.00 0.00 0.03 14 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 -0.15 0.07 0.04 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 -0.01 0.11 0.03 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.12 -0.02 -0.07 0.00 0.00 0.00 0.81 18 1 0.00 0.00 -0.22 -0.18 -0.16 0.00 0.00 0.00 0.46 19 1 0.00 0.00 -0.08 -0.33 -0.18 0.00 0.00 0.00 -0.15 20 1 0.00 0.00 0.02 -0.26 0.01 0.00 0.00 0.00 -0.26 21 1 0.00 0.00 0.00 0.14 0.01 0.00 0.00 0.00 0.03 22 1 0.00 0.00 0.60 0.28 0.31 0.00 0.00 0.00 -0.08 23 1 0.00 0.01 0.00 -0.01 -0.10 -0.01 0.00 0.00 0.00 24 1 0.00 -0.01 0.00 -0.01 -0.10 0.01 0.00 0.00 0.00 25 1 0.00 0.00 -0.02 -0.09 0.08 0.00 0.00 0.00 0.00 26 1 0.06 0.03 0.02 0.03 -0.06 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.01 0.28 0.00 0.00 0.00 0.00 0.00 28 1 -0.06 -0.03 0.02 0.03 -0.06 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 924.9772 952.5936 1026.0348 Red. masses -- 6.0567 1.5042 3.1794 Frc consts -- 3.0532 0.8042 1.9721 IR Inten -- 16.1454 54.5602 26.0969 Raman Activ -- 15.4069 2.4135 2.3821 Depolar (P) -- 0.1919 0.7500 0.7496 Depolar (U) -- 0.3221 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.22 0.00 0.00 0.00 -0.03 -0.07 0.04 0.00 2 6 0.01 0.26 0.00 0.00 0.00 -0.01 -0.02 0.03 0.00 3 6 -0.02 0.02 0.00 0.00 0.00 0.07 0.06 0.01 0.00 4 6 0.15 -0.30 0.00 0.00 0.00 -0.08 0.00 -0.01 0.00 5 6 0.04 -0.29 0.00 0.00 0.00 -0.14 0.00 -0.04 0.00 6 6 0.01 0.03 0.00 0.00 0.00 0.12 0.00 -0.01 0.00 7 8 -0.16 -0.05 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 8 6 0.11 0.21 0.00 0.00 0.00 0.00 0.12 -0.10 0.00 9 6 0.02 -0.03 0.00 0.00 0.00 -0.01 0.07 -0.02 0.00 10 7 -0.02 -0.15 0.00 0.00 0.00 -0.01 -0.09 0.14 0.00 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.09 0.04 0.00 12 7 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.06 0.21 0.00 13 6 0.03 0.01 0.00 0.00 0.00 0.03 -0.08 -0.06 0.00 14 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.02 -0.12 0.00 15 8 0.01 0.04 0.00 0.00 0.00 -0.01 0.02 -0.12 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.09 0.00 17 1 -0.22 0.12 0.00 0.00 0.00 0.12 -0.11 -0.01 0.00 18 1 0.21 0.23 0.00 0.00 0.00 0.06 -0.03 0.03 0.00 19 1 0.29 -0.18 0.00 0.00 0.00 0.47 -0.01 -0.02 0.00 20 1 -0.22 -0.25 0.00 0.00 0.00 0.83 -0.01 -0.04 0.00 21 1 -0.18 -0.07 0.00 0.00 0.00 -0.04 0.01 0.01 0.00 22 1 0.27 0.20 0.00 0.00 0.00 -0.14 0.25 -0.12 0.00 23 1 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.07 -0.01 0.02 24 1 -0.03 -0.02 0.01 0.00 -0.01 0.00 0.07 -0.01 -0.02 25 1 -0.09 0.11 0.00 0.00 0.00 0.00 0.22 -0.31 0.00 26 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.19 -0.23 0.03 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.63 -0.01 0.00 28 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.19 -0.23 -0.03 34 35 36 A A A Frequencies -- 1052.4379 1089.4618 1110.2078 Red. masses -- 1.3424 1.4535 2.8788 Frc consts -- 0.8760 1.0165 2.0906 IR Inten -- 2.8863 5.4541 5.2873 Raman Activ -- 1.8540 21.9397 10.1670 Depolar (P) -- 0.7500 0.7500 0.3679 Depolar (U) -- 0.8571 0.8571 0.5379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.05 -0.09 0.19 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.11 0.03 -0.17 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 0.02 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.07 0.16 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.01 0.04 -0.21 0.00 6 6 0.00 0.00 -0.01 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 -0.01 0.00 0.00 8 6 0.00 0.00 0.10 0.00 0.00 0.13 0.00 -0.01 0.00 9 6 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.03 -0.03 0.00 10 7 0.00 0.00 -0.01 0.00 0.00 -0.01 0.04 0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 12 7 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.05 0.00 13 6 0.00 0.00 0.04 0.00 0.00 0.04 -0.09 0.03 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 15 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.02 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 17 1 0.00 0.00 -0.41 0.00 0.00 0.28 0.14 0.45 0.00 18 1 0.00 0.00 0.61 0.00 0.00 -0.62 0.30 -0.23 0.00 19 1 0.00 0.00 0.10 0.00 0.00 0.01 0.09 0.35 0.00 20 1 0.00 0.00 -0.11 0.00 0.00 -0.05 0.40 -0.30 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.02 0.00 22 1 0.00 0.00 -0.64 0.00 0.00 -0.71 0.04 -0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.12 0.02 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.12 -0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.12 0.00 26 1 0.01 0.00 0.00 0.01 0.00 0.00 0.09 0.06 -0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 28 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.09 0.06 0.01 37 38 39 A A A Frequencies -- 1117.6868 1127.1465 1144.8138 Red. masses -- 2.3199 1.3405 2.1817 Frc consts -- 1.7075 1.0034 1.6847 IR Inten -- 24.1061 0.3468 10.2430 Raman Activ -- 26.1654 3.2539 122.8372 Depolar (P) -- 0.3441 0.7500 0.3179 Depolar (U) -- 0.5120 0.8571 0.4825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 3 6 -0.03 -0.03 0.00 0.00 0.00 0.04 -0.06 -0.02 0.00 4 6 -0.03 0.08 0.00 0.00 0.00 -0.14 -0.01 0.02 0.00 5 6 0.03 -0.03 0.00 0.00 0.00 0.09 0.01 0.01 0.00 6 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 -0.04 -0.01 0.00 0.00 0.00 -0.03 -0.06 0.06 0.00 9 6 0.04 0.08 0.00 0.00 0.00 0.01 0.01 0.05 0.00 10 7 -0.12 -0.09 0.00 0.00 0.00 0.00 0.09 -0.11 0.00 11 6 -0.05 0.03 0.00 0.00 0.00 0.00 0.02 -0.07 0.00 12 7 0.01 0.06 0.00 0.00 0.00 0.00 0.04 0.09 0.00 13 6 0.18 -0.07 0.00 0.00 0.00 0.00 0.13 -0.05 0.00 14 6 0.13 0.03 0.00 0.00 0.00 0.00 -0.14 -0.02 0.00 15 8 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 6 -0.04 0.04 0.00 0.00 0.00 0.00 -0.08 0.06 0.00 17 1 0.07 0.14 0.00 0.00 0.00 0.05 0.10 0.07 0.00 18 1 0.14 -0.08 0.00 0.00 0.00 -0.08 0.06 -0.04 0.00 19 1 0.04 0.16 0.00 0.00 0.00 0.85 0.05 0.09 0.00 20 1 0.20 -0.07 0.00 0.00 0.00 -0.48 0.05 0.00 0.00 21 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 22 1 -0.23 0.00 0.00 0.00 0.00 0.09 -0.20 0.07 0.00 23 1 -0.02 -0.41 -0.06 0.00 0.01 0.00 0.00 0.39 0.05 24 1 -0.02 -0.41 0.06 0.00 -0.01 0.00 0.00 0.39 -0.05 25 1 -0.33 0.44 0.00 0.00 0.00 0.00 0.29 -0.39 0.00 26 1 -0.13 -0.07 0.01 0.00 0.00 0.00 -0.23 -0.16 0.03 27 1 0.14 0.01 0.00 0.00 0.00 0.00 0.33 -0.01 0.00 28 1 -0.13 -0.07 -0.01 0.00 0.00 0.00 -0.23 -0.16 -0.03 40 41 42 A A A Frequencies -- 1168.4625 1212.5152 1236.8584 Red. masses -- 1.5970 1.6891 2.9530 Frc consts -- 1.2847 1.4631 2.6617 IR Inten -- 3.8631 12.6022 23.3723 Raman Activ -- 1.4831 23.9091 35.2407 Depolar (P) -- 0.7500 0.7264 0.7137 Depolar (U) -- 0.8571 0.8415 0.8330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.11 -0.05 0.00 0.04 -0.11 0.00 2 6 0.00 0.00 0.00 0.12 0.03 0.00 0.04 -0.10 0.00 3 6 0.00 0.00 0.00 -0.01 0.03 0.00 -0.11 0.15 0.00 4 6 0.00 0.00 0.00 -0.10 -0.05 0.00 0.02 -0.07 0.00 5 6 0.00 0.00 0.00 0.11 0.03 0.00 0.05 -0.07 0.00 6 6 0.00 0.00 0.00 -0.03 0.04 0.00 -0.05 0.15 0.00 7 8 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.04 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 9 6 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.10 -0.13 0.00 10 7 0.00 0.00 0.02 0.00 0.00 0.00 -0.04 0.09 0.00 11 6 0.00 0.00 -0.16 0.00 0.01 0.00 -0.03 0.07 0.00 12 7 0.00 0.00 0.02 0.01 0.00 0.00 0.08 0.03 0.00 13 6 0.00 0.00 -0.01 0.02 0.00 0.00 0.13 -0.02 0.00 14 6 0.00 0.00 0.16 0.00 0.00 0.00 0.02 -0.04 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 16 6 0.00 0.00 0.01 -0.01 0.00 0.00 -0.07 -0.02 0.00 17 1 0.00 0.00 0.00 -0.37 -0.34 0.00 0.24 0.09 0.00 18 1 0.00 0.00 0.00 0.43 -0.03 0.00 -0.13 -0.08 0.00 19 1 0.00 0.00 -0.01 -0.32 -0.28 0.00 0.27 0.21 0.00 20 1 0.00 0.00 0.01 0.56 -0.07 0.00 -0.23 -0.02 0.00 21 1 0.00 0.00 0.00 -0.07 -0.05 0.00 -0.41 -0.34 0.00 22 1 0.00 0.00 -0.03 0.02 0.00 0.00 0.49 -0.05 0.00 23 1 -0.36 0.51 -0.17 0.00 0.01 0.00 0.03 -0.06 0.01 24 1 0.36 -0.51 -0.17 0.00 0.01 0.00 0.03 -0.06 -0.01 25 1 0.00 0.00 -0.33 0.02 -0.02 0.00 0.06 -0.08 0.00 26 1 -0.04 0.00 -0.01 -0.01 0.00 0.00 -0.04 0.03 -0.01 27 1 0.00 0.00 -0.02 -0.02 0.00 0.00 -0.14 -0.01 0.00 28 1 0.04 0.00 -0.01 -0.01 0.00 0.00 -0.04 0.03 0.01 43 44 45 A A A Frequencies -- 1262.8327 1266.0267 1299.7553 Red. masses -- 1.2803 2.7072 1.1817 Frc consts -- 1.2029 2.5566 1.1762 IR Inten -- 2.8136 239.6752 136.3961 Raman Activ -- 3.8732 17.1997 208.5367 Depolar (P) -- 0.7500 0.5142 0.2685 Depolar (U) -- 0.8571 0.6792 0.4234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.09 0.00 -0.03 -0.03 0.00 2 6 0.00 0.00 0.00 0.03 -0.03 0.00 0.05 -0.03 0.00 3 6 0.00 0.00 0.00 -0.02 0.08 0.00 -0.04 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.02 0.05 0.00 5 6 0.00 0.00 0.00 0.05 -0.06 0.00 -0.03 0.02 0.00 6 6 0.00 0.00 0.00 -0.07 0.12 0.00 0.04 0.00 0.00 7 8 0.00 0.00 0.00 0.03 0.05 0.00 -0.02 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.12 0.13 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.05 -0.05 0.00 0.01 0.01 0.00 11 6 0.00 0.00 -0.01 0.00 -0.14 0.00 0.00 -0.02 0.00 12 7 0.00 0.00 0.07 -0.11 -0.06 0.00 -0.02 -0.01 0.00 13 6 0.00 0.00 0.00 -0.11 0.01 0.00 -0.01 0.00 0.00 14 6 0.00 0.00 0.01 0.01 0.07 0.00 0.00 0.01 0.00 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 -0.14 0.08 0.06 0.00 0.01 0.01 0.00 17 1 0.00 0.00 0.00 0.04 -0.06 0.00 -0.31 -0.33 0.00 18 1 0.00 0.00 0.00 -0.25 0.03 0.00 0.56 -0.14 0.00 19 1 0.00 0.00 0.00 0.21 0.19 0.00 0.28 0.34 0.00 20 1 0.00 0.00 0.00 0.01 -0.06 0.00 -0.47 0.12 0.00 21 1 0.00 0.00 0.00 -0.48 -0.40 0.00 0.05 0.05 0.00 22 1 0.00 0.00 0.00 -0.25 -0.02 0.00 0.10 0.01 0.00 23 1 -0.01 0.01 0.00 -0.07 0.01 -0.04 -0.01 0.00 -0.01 24 1 0.01 -0.01 0.00 -0.07 0.01 0.04 -0.01 0.00 0.01 25 1 0.00 0.00 -0.01 -0.17 0.23 0.00 -0.03 0.04 0.00 26 1 0.64 0.00 0.19 -0.01 -0.11 0.03 -0.01 -0.02 0.01 27 1 0.00 0.00 0.29 0.34 0.02 0.00 0.06 0.00 0.00 28 1 -0.64 0.00 0.19 -0.01 -0.11 -0.03 -0.01 -0.02 -0.01 46 47 48 A A A Frequencies -- 1317.6364 1345.4845 1378.3650 Red. masses -- 1.8459 3.2547 1.8535 Frc consts -- 1.8882 3.4715 2.0748 IR Inten -- 66.8553 17.5669 7.9179 Raman Activ -- 27.9473 479.9741 50.1324 Depolar (P) -- 0.4258 0.2962 0.3026 Depolar (U) -- 0.5973 0.4571 0.4646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.07 0.04 0.00 -0.10 -0.05 0.00 2 6 0.02 0.01 0.00 0.04 0.02 0.00 0.10 -0.01 0.00 3 6 0.10 -0.01 0.00 0.29 0.04 0.00 0.04 0.16 0.00 4 6 0.03 0.04 0.00 0.06 0.05 0.00 -0.03 -0.05 0.00 5 6 -0.03 -0.04 0.00 -0.07 -0.07 0.00 0.06 -0.02 0.00 6 6 -0.01 0.03 0.00 -0.01 -0.02 0.00 -0.04 0.02 0.00 7 8 0.01 0.03 0.00 0.02 0.02 0.00 0.00 -0.05 0.00 8 6 -0.01 -0.03 0.00 -0.11 -0.04 0.00 -0.04 -0.06 0.00 9 6 0.04 0.06 0.00 -0.16 -0.09 0.00 0.02 0.05 0.00 10 7 -0.04 -0.09 0.00 0.01 0.07 0.00 0.00 -0.03 0.00 11 6 0.01 0.12 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 12 7 0.04 0.09 0.00 0.06 -0.09 0.00 0.00 0.03 0.00 13 6 -0.02 0.00 0.00 0.09 -0.01 0.00 0.00 0.00 0.00 14 6 -0.02 -0.06 0.00 0.01 0.03 0.00 -0.01 0.00 0.00 15 8 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 16 6 -0.01 -0.09 0.00 -0.05 0.09 0.00 0.00 -0.02 0.00 17 1 -0.25 -0.25 0.00 -0.34 -0.24 0.00 0.20 0.30 0.00 18 1 -0.11 0.04 0.00 -0.25 0.10 0.00 -0.04 0.02 0.00 19 1 0.14 0.16 0.00 -0.09 -0.12 0.00 -0.01 -0.04 0.00 20 1 -0.11 -0.02 0.00 -0.28 -0.03 0.00 -0.45 0.09 0.00 21 1 -0.31 -0.26 0.00 -0.14 -0.12 0.00 0.56 0.46 0.00 22 1 -0.46 0.00 0.00 -0.31 -0.04 0.00 -0.22 -0.05 0.00 23 1 0.06 0.02 0.05 -0.03 0.00 -0.02 0.00 0.01 0.01 24 1 0.06 0.02 -0.05 -0.03 0.00 0.02 0.00 0.01 -0.01 25 1 0.15 -0.22 0.00 -0.08 0.11 0.00 0.01 -0.02 0.00 26 1 0.13 0.18 -0.06 -0.20 -0.20 0.07 0.03 0.04 -0.02 27 1 -0.41 -0.02 0.00 0.36 0.02 0.00 -0.07 -0.01 0.00 28 1 0.13 0.18 0.06 -0.20 -0.20 -0.07 0.03 0.04 0.02 49 50 51 A A A Frequencies -- 1415.2932 1458.2935 1485.0826 Red. masses -- 3.9211 2.8587 1.5015 Frc consts -- 4.6275 3.5819 1.9511 IR Inten -- 212.7375 152.3616 104.8091 Raman Activ -- 13.6958 7.4987 42.6197 Depolar (P) -- 0.1774 0.2443 0.5763 Depolar (U) -- 0.3014 0.3926 0.7312 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.00 0.01 0.02 0.00 0.01 -0.01 0.00 2 6 -0.03 -0.11 0.00 -0.03 -0.01 0.00 -0.07 0.00 0.00 3 6 -0.01 0.03 0.00 0.05 0.04 0.00 -0.02 0.08 0.00 4 6 -0.12 0.04 0.00 0.06 0.04 0.00 0.05 0.04 0.00 5 6 0.14 -0.02 0.00 -0.03 -0.02 0.00 0.02 -0.02 0.00 6 6 0.35 0.15 0.00 0.01 -0.05 0.00 0.02 -0.07 0.00 7 8 -0.20 -0.07 0.00 0.01 0.02 0.00 0.01 0.04 0.00 8 6 0.01 0.00 0.00 -0.08 -0.02 0.00 -0.01 -0.03 0.00 9 6 0.02 0.00 0.00 -0.07 0.04 0.00 0.04 0.05 0.00 10 7 0.00 0.00 0.00 0.11 0.02 0.00 -0.03 -0.04 0.00 11 6 0.00 0.00 0.00 -0.06 -0.17 0.00 0.02 0.06 0.00 12 7 -0.02 0.00 0.00 -0.14 0.18 0.00 0.05 -0.05 0.00 13 6 -0.01 0.00 0.00 0.11 -0.05 0.00 -0.04 0.02 0.00 14 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 15 8 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.06 -0.09 0.00 -0.02 0.02 0.00 17 1 -0.22 -0.29 0.00 -0.01 0.00 0.00 0.20 0.19 0.00 18 1 -0.50 -0.03 0.00 0.18 -0.05 0.00 0.49 -0.12 0.00 19 1 -0.42 -0.26 0.00 -0.26 -0.31 0.00 -0.39 -0.44 0.00 20 1 -0.30 0.10 0.00 -0.13 0.00 0.00 -0.30 0.05 0.00 21 1 -0.12 0.02 0.00 -0.17 -0.14 0.00 -0.29 -0.23 0.00 22 1 -0.13 0.01 0.00 0.38 -0.06 0.00 0.03 -0.04 0.00 23 1 0.00 0.01 0.00 -0.11 0.09 -0.09 0.05 -0.05 0.04 24 1 0.00 0.01 0.00 -0.11 0.09 0.09 0.05 -0.05 -0.04 25 1 -0.01 0.01 0.00 -0.15 0.17 0.00 0.07 -0.07 0.00 26 1 0.01 0.01 0.00 0.21 0.26 -0.10 -0.05 -0.07 0.03 27 1 -0.01 0.00 0.00 -0.26 -0.03 0.00 0.06 0.01 0.00 28 1 0.01 0.01 0.00 0.21 0.26 0.10 -0.05 -0.07 -0.03 52 53 54 A A A Frequencies -- 1530.9029 1531.4173 1575.3162 Red. masses -- 1.7763 2.6707 1.6852 Frc consts -- 2.4528 3.6903 2.4640 IR Inten -- 53.4659 145.8801 155.1940 Raman Activ -- 81.0511 3.2102 28.1764 Depolar (P) -- 0.3869 0.4275 0.4057 Depolar (U) -- 0.5580 0.5989 0.5772 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.07 -0.07 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 9 6 -0.04 0.19 0.00 0.01 0.03 0.00 0.01 -0.02 0.00 10 7 0.00 -0.08 0.00 -0.07 0.01 0.00 0.02 0.02 0.00 11 6 0.01 0.04 0.00 0.00 -0.14 0.00 -0.04 -0.12 0.00 12 7 0.04 -0.04 0.00 0.24 0.08 0.00 0.08 0.05 0.00 13 6 -0.02 0.01 0.00 -0.13 0.05 0.00 -0.05 0.01 0.00 14 6 -0.02 0.01 0.00 0.07 -0.06 0.00 -0.04 0.16 0.00 15 8 -0.01 -0.01 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 16 6 -0.02 0.01 0.00 -0.15 -0.03 0.00 -0.07 -0.03 0.00 17 1 -0.18 -0.17 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 18 1 -0.21 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.05 0.03 0.00 0.01 0.02 0.00 0.01 0.01 0.00 20 1 0.14 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 21 1 0.11 0.09 0.00 0.00 0.00 0.00 0.01 0.01 0.00 22 1 0.85 -0.14 0.00 0.07 -0.02 0.00 -0.07 0.02 0.00 23 1 0.06 -0.08 0.06 -0.19 0.37 -0.22 -0.01 -0.52 0.09 24 1 0.06 -0.08 -0.06 -0.19 0.37 0.22 -0.01 -0.52 -0.09 25 1 0.08 -0.08 0.00 -0.39 0.36 0.00 0.42 -0.28 0.00 26 1 -0.02 -0.05 0.02 0.14 0.12 0.05 0.15 0.13 0.03 27 1 0.03 0.01 0.00 0.20 -0.09 0.00 0.20 -0.07 0.00 28 1 -0.02 -0.05 -0.02 0.14 0.12 -0.05 0.15 0.13 -0.03 55 56 57 A A A Frequencies -- 1603.9727 1606.6896 1621.2387 Red. masses -- 2.5827 1.1721 1.0443 Frc consts -- 3.9149 1.7827 1.6172 IR Inten -- 7.5004 64.9311 5.3036 Raman Activ -- 81.1965 24.8534 19.2179 Depolar (P) -- 0.3393 0.5602 0.7500 Depolar (U) -- 0.5067 0.7181 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.09 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.16 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.06 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 7 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 -0.02 12 7 0.00 0.00 0.00 0.06 0.03 0.00 0.00 0.00 0.01 13 6 -0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 0.00 0.03 0.03 0.00 0.00 0.00 -0.05 15 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.07 0.02 0.00 0.00 0.00 0.01 17 1 -0.24 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.26 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.42 -0.19 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.33 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.32 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.02 -0.02 -0.31 -0.07 -0.23 0.19 0.44 0.05 24 1 -0.02 0.02 0.02 -0.31 -0.07 0.23 -0.19 -0.44 0.05 25 1 -0.01 0.01 0.00 0.18 -0.12 0.00 0.00 0.00 0.70 26 1 -0.01 0.00 0.00 -0.30 -0.26 -0.05 0.05 0.09 -0.01 27 1 -0.01 0.00 0.00 -0.55 0.12 0.00 0.00 0.00 -0.16 28 1 -0.01 0.00 0.00 -0.30 -0.26 0.05 -0.05 -0.09 -0.01 58 59 60 A A A Frequencies -- 1624.2314 1648.1974 1657.0932 Red. masses -- 1.2444 1.0434 1.0577 Frc consts -- 1.9343 1.6700 1.7112 IR Inten -- 18.8051 13.5246 36.8304 Raman Activ -- 68.3297 17.3430 28.4395 Depolar (P) -- 0.4793 0.7500 0.7409 Depolar (U) -- 0.6480 0.8571 0.8512 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 7 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.01 -0.09 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 7 0.05 0.04 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 13 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 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 0.04 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.01 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 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.44 0.00 0.35 0.04 0.10 0.01 0.08 0.00 0.06 24 1 0.44 0.00 -0.35 -0.04 -0.10 0.01 0.08 0.00 -0.06 25 1 -0.23 0.20 0.00 0.00 0.00 0.16 -0.05 0.04 0.00 26 1 -0.25 -0.06 -0.12 -0.23 -0.41 0.05 0.37 -0.39 0.39 27 1 -0.29 0.05 0.00 0.00 0.00 0.70 -0.28 0.07 0.00 28 1 -0.25 -0.06 0.12 0.23 0.41 0.05 0.37 -0.39 -0.39 61 62 63 A A A Frequencies -- 1694.5492 1777.9090 1812.1392 Red. masses -- 2.6166 5.6277 5.3496 Frc consts -- 4.4269 10.4810 10.3503 IR Inten -- 161.5512 92.2738 252.3312 Raman Activ -- 35.2339 366.2491 1510.0742 Depolar (P) -- 0.4148 0.3792 0.3592 Depolar (U) -- 0.5864 0.5499 0.5286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.13 0.00 -0.04 -0.24 0.00 -0.22 -0.08 0.00 2 6 -0.12 0.06 0.00 -0.11 0.13 0.00 0.31 -0.03 0.00 3 6 0.15 0.05 0.00 0.02 -0.26 0.00 -0.20 0.02 0.00 4 6 -0.07 -0.12 0.00 0.12 0.23 0.00 0.22 0.10 0.00 5 6 -0.11 0.07 0.00 0.03 -0.18 0.00 -0.30 0.02 0.00 6 6 0.19 0.05 0.00 -0.08 0.37 0.00 0.21 -0.03 0.00 7 8 -0.05 -0.01 0.00 0.00 -0.06 0.00 -0.02 0.01 0.00 8 6 -0.01 -0.03 0.00 0.08 0.00 0.00 0.06 -0.01 0.00 9 6 -0.05 0.03 0.00 -0.09 0.04 0.00 -0.02 0.01 0.00 10 7 0.00 -0.01 0.00 0.03 -0.01 0.00 0.02 0.00 0.00 11 6 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 12 7 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 13 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.03 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 -0.02 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.36 0.31 0.00 0.28 0.07 0.00 0.10 0.29 0.00 18 1 0.46 -0.04 0.00 0.24 0.07 0.00 -0.43 0.13 0.00 19 1 0.35 0.32 0.00 -0.34 -0.25 0.00 -0.15 -0.33 0.00 20 1 0.42 -0.03 0.00 -0.09 -0.19 0.00 0.34 -0.13 0.00 21 1 -0.10 -0.06 0.00 0.36 0.28 0.00 -0.13 -0.10 0.00 22 1 -0.03 -0.04 0.00 0.05 -0.01 0.00 -0.11 0.00 0.00 23 1 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 24 1 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 25 1 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 26 1 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 27 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 28 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 64 65 66 A A A Frequencies -- 1844.3054 1880.2484 1986.0760 Red. masses -- 8.1919 8.7334 11.9633 Frc consts -- 16.4172 18.1913 27.8031 IR Inten -- 134.6810 623.4117 432.1459 Raman Activ -- 1860.1855 1154.3808 39.1633 Depolar (P) -- 0.3025 0.3201 0.6728 Depolar (U) -- 0.4645 0.4850 0.8044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.00 0.05 0.06 0.00 0.00 0.00 0.00 2 6 0.04 0.03 0.00 -0.03 -0.03 0.00 -0.01 0.01 0.00 3 6 0.03 -0.06 0.00 -0.09 0.06 0.00 0.04 -0.02 0.00 4 6 0.04 0.06 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 5 6 -0.04 -0.02 0.00 0.03 0.01 0.00 0.02 0.00 0.00 6 6 0.03 0.05 0.00 -0.04 -0.05 0.00 -0.01 0.00 0.00 7 8 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 6 -0.26 0.07 0.00 0.43 -0.16 0.00 -0.13 0.06 0.00 9 6 0.25 -0.11 0.00 -0.44 0.21 0.00 0.09 -0.14 0.00 10 7 -0.37 0.07 0.00 -0.18 0.02 0.00 0.01 0.00 0.00 11 6 0.51 -0.11 0.00 0.36 -0.14 0.00 -0.03 -0.05 0.00 12 7 -0.12 0.06 0.00 -0.07 0.02 0.00 -0.04 -0.05 0.00 13 6 0.04 -0.07 0.00 0.13 0.10 0.00 0.19 0.77 0.00 14 6 -0.06 0.05 0.00 -0.05 0.05 0.00 0.00 0.01 0.00 15 8 0.00 0.03 0.00 -0.03 -0.07 0.00 -0.10 -0.46 0.00 16 6 0.01 -0.02 0.00 0.01 -0.01 0.00 0.03 0.03 0.00 17 1 0.07 0.07 0.00 -0.07 -0.07 0.00 0.00 0.00 0.00 18 1 -0.04 0.05 0.00 0.01 -0.04 0.00 0.02 0.01 0.00 19 1 -0.07 -0.05 0.00 0.01 -0.02 0.00 0.01 0.02 0.00 20 1 0.02 -0.04 0.00 -0.02 0.02 0.00 -0.02 0.00 0.00 21 1 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 22 1 0.40 0.04 0.00 -0.46 -0.14 0.00 0.15 0.07 0.00 23 1 -0.15 0.06 -0.07 -0.08 0.01 -0.02 0.01 -0.01 0.01 24 1 -0.15 0.06 0.07 -0.08 0.01 0.02 0.01 -0.01 -0.01 25 1 0.23 -0.19 0.00 0.16 -0.12 0.00 -0.01 0.01 0.00 26 1 0.13 0.01 0.04 0.04 -0.01 0.02 -0.13 -0.07 -0.04 27 1 -0.04 -0.02 0.00 -0.06 0.00 0.00 -0.07 0.07 0.00 28 1 0.13 0.01 -0.04 0.04 -0.01 -0.02 -0.13 -0.07 0.04 67 68 69 A A A Frequencies -- 3214.4833 3225.0152 3269.7928 Red. masses -- 1.0398 1.0363 1.1019 Frc consts -- 6.3305 6.3502 6.9412 IR Inten -- 6.3938 91.3757 7.3253 Raman Activ -- 140.7499 267.3797 76.2796 Depolar (P) -- 0.0992 0.0567 0.7500 Depolar (U) -- 0.1804 0.1072 0.8571 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 0.01 -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 -0.01 0.00 0.00 0.05 -0.02 0.00 0.00 0.00 -0.02 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 -0.37 0.05 0.52 -0.09 0.01 0.14 0.41 -0.06 -0.55 24 1 -0.37 0.05 -0.52 -0.09 0.01 -0.14 -0.41 0.06 -0.55 25 1 0.23 0.24 0.00 0.07 0.07 0.00 0.00 0.00 0.02 26 1 0.07 -0.07 -0.14 -0.26 0.25 0.53 -0.05 0.05 0.10 27 1 0.01 0.08 0.00 -0.05 -0.33 0.00 0.00 0.00 0.00 28 1 0.07 -0.07 0.14 -0.26 0.25 -0.53 0.05 -0.05 0.10 70 71 72 A A A Frequencies -- 3283.8403 3334.8502 3345.4925 Red. masses -- 1.1072 1.1009 1.0898 Frc consts -- 7.0344 7.2134 7.1867 IR Inten -- 43.1969 7.2928 26.9120 Raman Activ -- 127.6857 51.5446 121.4252 Depolar (P) -- 0.7500 0.7470 0.4081 Depolar (U) -- 0.8571 0.8552 0.5797 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 -0.06 0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 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 0.01 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 0.02 -0.07 -0.05 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 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.66 -0.61 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.41 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 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.10 0.00 23 1 0.08 -0.01 -0.10 0.13 -0.03 -0.20 0.00 0.00 0.00 24 1 -0.08 0.01 -0.10 0.13 -0.03 0.20 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.63 0.69 0.00 0.00 0.00 0.00 26 1 0.28 -0.29 -0.56 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.02 0.01 0.03 0.00 0.00 0.01 0.00 28 1 -0.28 0.29 -0.56 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3347.9194 3360.9876 3372.4888 Red. masses -- 1.1010 1.0906 1.0941 Frc consts -- 7.2711 7.2582 7.3319 IR Inten -- 2.1652 3.9624 19.1082 Raman Activ -- 51.7645 10.5424 128.7520 Depolar (P) -- 0.6706 0.7454 0.2631 Depolar (U) -- 0.8028 0.8541 0.4166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.02 0.00 2 6 0.00 0.00 0.00 0.01 0.03 0.00 -0.02 -0.07 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 -0.08 0.00 0.00 -0.03 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 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 0.00 0.17 -0.16 0.00 -0.26 0.24 0.00 18 1 0.00 0.00 0.00 -0.06 -0.28 0.00 0.17 0.84 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 0.01 0.04 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 0.01 0.00 0.06 0.92 0.00 0.03 0.36 0.00 23 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.09 -0.08 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.15 -0.93 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 1 0.09 -0.08 0.19 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3390.6790 3432.8622 4114.3064 Red. masses -- 1.0922 1.0942 1.0667 Frc consts -- 7.3984 7.5976 10.6389 IR Inten -- 8.7776 3.7759 131.2858 Raman Activ -- 109.3956 37.2496 188.8160 Depolar (P) -- 0.3373 0.1690 0.3022 Depolar (U) -- 0.5045 0.2891 0.4641 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 0.01 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 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.13 -0.12 0.00 0.72 -0.66 0.00 0.00 0.00 0.00 20 1 0.22 0.96 0.00 -0.04 -0.17 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.67 -0.74 0.00 22 1 0.00 -0.01 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 -- 1222.374137649.108368849.19391 X 0.99989 -0.01496 0.00000 Y 0.01496 0.99989 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) 0.07086 0.01132 0.00979 Rotational constants (GHZ): 1.47642 0.23594 0.20394 Zero-point vibrational energy 627942.5 (Joules/Mol) 150.08186 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.59 79.56 122.95 145.25 166.23 (Kelvin) 229.83 279.43 310.24 317.87 363.81 382.39 437.80 505.72 526.04 585.35 650.72 666.48 783.55 801.94 867.74 882.91 942.72 1004.38 1061.12 1118.48 1153.72 1176.92 1243.84 1252.85 1311.96 1330.83 1370.57 1476.23 1514.22 1567.49 1597.34 1608.10 1621.71 1647.13 1681.15 1744.54 1779.56 1816.93 1821.53 1870.06 1895.78 1935.85 1983.16 2036.29 2098.16 2136.70 2202.63 2203.37 2266.53 2307.76 2311.67 2332.60 2336.90 2371.39 2384.18 2438.08 2558.01 2607.26 2653.54 2705.25 2857.52 4624.92 4640.07 4704.50 4724.71 4798.10 4813.41 4816.90 4835.71 4852.25 4878.42 4939.12 5919.56 Zero-point correction= 0.239171 (Hartree/Particle) Thermal correction to Energy= 0.252913 Thermal correction to Enthalpy= 0.253858 Thermal correction to Gibbs Free Energy= 0.197680 Sum of electronic and zero-point Energies= -719.804050 Sum of electronic and thermal Energies= -719.790307 Sum of electronic and thermal Enthalpies= -719.789363 Sum of electronic and thermal Free Energies= -719.845541 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 158.706 51.144 118.236 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.015 Rotational 0.889 2.981 32.781 Vibrational 156.928 45.183 43.440 Vibration 1 0.594 1.981 5.224 Vibration 2 0.596 1.975 4.618 Vibration 3 0.601 1.959 3.762 Vibration 4 0.604 1.948 3.436 Vibration 5 0.608 1.937 3.174 Vibration 6 0.622 1.892 2.553 Vibration 7 0.635 1.848 2.187 Vibration 8 0.645 1.817 1.996 Vibration 9 0.648 1.809 1.951 Vibration 10 0.664 1.758 1.711 Vibration 11 0.672 1.736 1.624 Vibration 12 0.695 1.666 1.393 Vibration 13 0.728 1.572 1.159 Vibration 14 0.739 1.543 1.098 Vibration 15 0.772 1.455 0.938 Vibration 16 0.811 1.356 0.789 Vibration 17 0.821 1.332 0.757 Vibration 18 0.900 1.152 0.555 Vibration 19 0.913 1.124 0.529 Vibration 20 0.961 1.025 0.444 Vibration 21 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.118489D-90 -90.926321 -209.365592 Total V=0 0.121428D+20 19.084318 43.943266 Vib (Bot) 0.291451-105 -105.535434 -243.004317 Vib (Bot) 1 0.508033D+01 0.705892 1.625376 Vib (Bot) 2 0.373658D+01 0.572474 1.318171 Vib (Bot) 3 0.240787D+01 0.381633 0.878741 Vib (Bot) 4 0.203254D+01 0.308039 0.709286 Vib (Bot) 5 0.177058D+01 0.248116 0.571308 Vib (Bot) 6 0.126568D+01 0.102325 0.235612 Vib (Bot) 7 0.102892D+01 0.012381 0.028509 Vib (Bot) 8 0.919011D+00 -0.036679 -0.084457 Vib (Bot) 9 0.894974D+00 -0.048189 -0.110960 Vib (Bot) 10 0.770807D+00 -0.113054 -0.260317 Vib (Bot) 11 0.728709D+00 -0.137446 -0.316481 Vib (Bot) 12 0.623471D+00 -0.205184 -0.472453 Vib (Bot) 13 0.524391D+00 -0.280345 -0.645517 Vib (Bot) 14 0.499437D+00 -0.301519 -0.694273 Vib (Bot) 15 0.435892D+00 -0.360621 -0.830362 Vib (Bot) 16 0.378471D+00 -0.421968 -0.971617 Vib (Bot) 17 0.366198D+00 -0.436284 -1.004581 Vib (Bot) 18 0.289656D+00 -0.538118 -1.239062 Vib (Bot) 19 0.279557D+00 -0.553529 -1.274549 Vib (Bot) 20 0.246789D+00 -0.607674 -1.399222 Vib (Bot) 21 0.239906D+00 -0.619959 -1.427508 Vib (V=0) 0.298679D+05 4.475205 10.304541 Vib (V=0) 1 0.560488D+01 0.748566 1.723637 Vib (V=0) 2 0.426988D+01 0.630416 1.451587 Vib (V=0) 3 0.295923D+01 0.471179 1.084930 Vib (V=0) 4 0.259314D+01 0.413825 0.952868 Vib (V=0) 5 0.233983D+01 0.369183 0.850076 Vib (V=0) 6 0.186087D+01 0.269715 0.621042 Vib (V=0) 7 0.164397D+01 0.215895 0.497116 Vib (V=0) 8 0.154622D+01 0.189272 0.435815 Vib (V=0) 9 0.152517D+01 0.183319 0.422108 Vib (V=0) 10 0.141877D+01 0.151913 0.349792 Vib (V=0) 11 0.138375D+01 0.141058 0.324798 Vib (V=0) 12 0.129920D+01 0.113675 0.261747 Vib (V=0) 13 0.122456D+01 0.087980 0.202581 Vib (V=0) 14 0.120671D+01 0.081603 0.187897 Vib (V=0) 15 0.116333D+01 0.065701 0.151283 Vib (V=0) 16 0.112709D+01 0.051958 0.119638 Vib (V=0) 17 0.111976D+01 0.049125 0.113113 Vib (V=0) 18 0.107784D+01 0.032555 0.074960 Vib (V=0) 19 0.107285D+01 0.030537 0.070315 Vib (V=0) 20 0.105759D+01 0.024317 0.055991 Vib (V=0) 21 0.105458D+01 0.023078 0.053139 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.124855D+09 8.096407 18.642666 Rotational 0.325616D+07 6.512706 14.996059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035114 0.000012968 0.000000000 2 6 -0.000033108 -0.000000683 0.000000000 3 6 0.000004846 -0.000038052 0.000000000 4 6 0.000019271 0.000039169 0.000000000 5 6 -0.000005471 0.000015406 0.000000000 6 6 0.000005956 -0.000024354 0.000000000 7 8 -0.000003661 0.000009694 0.000000000 8 6 0.000029130 -0.000010823 0.000000000 9 6 -0.000023525 -0.000007012 0.000000001 10 7 -0.000009271 0.000002065 -0.000000004 11 6 0.000022992 0.000038886 0.000000000 12 7 -0.000018256 -0.000043332 0.000000031 13 6 -0.000013845 0.000050606 0.000000003 14 6 -0.000000410 -0.000010348 -0.000000176 15 8 -0.000000613 -0.000035232 -0.000000001 16 6 -0.000001413 0.000000962 -0.000000532 17 1 -0.000005255 -0.000000775 0.000000000 18 1 -0.000000698 -0.000003298 0.000000000 19 1 0.000009920 -0.000005052 0.000000000 20 1 0.000003968 0.000001253 0.000000000 21 1 -0.000009514 -0.000000543 0.000000000 22 1 -0.000004830 0.000000237 0.000000000 23 1 -0.000001141 0.000001145 0.000001199 24 1 -0.000000979 0.000001149 -0.000001005 25 1 -0.000001600 0.000003066 -0.000000017 26 1 -0.000000134 0.000001591 0.000001029 27 1 0.000002450 -0.000000007 -0.000000009 28 1 0.000000074 0.000001315 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050606 RMS 0.000014317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044771 RMS 0.000009769 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 --- 0.00081 0.00214 0.00435 0.00469 0.00589 Eigenvalues --- 0.01194 0.01865 0.01998 0.02030 0.02154 Eigenvalues --- 0.02528 0.02583 0.02669 0.02711 0.02905 Eigenvalues --- 0.03380 0.03425 0.03567 0.03759 0.04287 Eigenvalues --- 0.05567 0.06705 0.06742 0.07301 0.07528 Eigenvalues --- 0.12575 0.13307 0.13933 0.14481 0.14583 Eigenvalues --- 0.14968 0.15110 0.15477 0.16901 0.18161 Eigenvalues --- 0.18578 0.19109 0.19497 0.20793 0.21025 Eigenvalues --- 0.21373 0.21995 0.22203 0.23140 0.24167 Eigenvalues --- 0.24871 0.27529 0.29996 0.30569 0.31940 Eigenvalues --- 0.34399 0.35961 0.36874 0.37174 0.37302 Eigenvalues --- 0.37838 0.38176 0.38484 0.39251 0.39649 Eigenvalues --- 0.39667 0.39945 0.40253 0.40590 0.42044 Eigenvalues --- 0.42937 0.44001 0.46063 0.47109 0.48349 Eigenvalues --- 0.51643 0.53485 0.55367 0.58836 0.60952 Eigenvalues --- 0.70451 0.72701 0.994211000.000001000.00000 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= 31.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020086 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61487 0.00003 0.00000 0.00009 0.00009 2.61495 R2 2.61725 -0.00001 0.00000 -0.00005 -0.00005 2.61720 R3 2.03501 0.00000 0.00000 -0.00001 -0.00001 2.03500 R4 2.62994 -0.00001 0.00000 -0.00005 -0.00005 2.62989 R5 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R6 2.64914 0.00004 0.00000 0.00012 0.00012 2.64926 R7 2.76512 0.00002 0.00000 0.00002 0.00002 2.76514 R8 2.60064 0.00000 0.00000 -0.00004 -0.00004 2.60060 R9 2.02473 -0.00001 0.00000 -0.00002 -0.00002 2.02471 R10 2.62930 0.00000 0.00000 0.00005 0.00005 2.62936 R11 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R12 2.54761 -0.00001 0.00000 -0.00001 -0.00001 2.54760 R13 1.78987 -0.00001 0.00000 -0.00001 -0.00001 1.78987 R14 2.51774 0.00004 0.00000 0.00005 0.00005 2.51779 R15 2.03444 0.00000 0.00000 0.00000 0.00000 2.03444 R16 2.65457 0.00001 0.00000 0.00003 0.00003 2.65459 R17 2.80644 0.00001 0.00000 0.00002 0.00002 2.80646 R18 2.39954 0.00000 0.00000 -0.00002 -0.00002 2.39952 R19 2.61958 0.00003 0.00000 0.00012 0.00012 2.61970 R20 2.82038 0.00000 0.00000 -0.00002 -0.00002 2.82036 R21 2.60880 -0.00001 0.00000 -0.00007 -0.00007 2.60873 R22 2.73100 0.00000 0.00000 0.00000 0.00000 2.73100 R23 2.26025 0.00003 0.00000 0.00005 0.00005 2.26029 R24 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R25 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R26 2.04067 0.00000 0.00000 0.00001 0.00001 2.04067 R27 2.04752 0.00000 0.00000 0.00000 0.00000 2.04753 R28 2.03886 0.00000 0.00000 0.00000 0.00000 2.03886 R29 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 A1 2.08517 0.00000 0.00000 -0.00002 -0.00002 2.08515 A2 2.09773 0.00000 0.00000 -0.00003 -0.00003 2.09770 A3 2.10029 0.00000 0.00000 0.00005 0.00005 2.10034 A4 2.12394 0.00000 0.00000 0.00001 0.00001 2.12395 A5 2.07367 0.00000 0.00000 -0.00002 -0.00002 2.07365 A6 2.08558 0.00000 0.00000 0.00001 0.00001 2.08558 A7 2.05559 -0.00001 0.00000 -0.00001 -0.00001 2.05558 A8 2.06454 -0.00002 0.00000 -0.00004 -0.00004 2.06450 A9 2.16305 0.00003 0.00000 0.00005 0.00005 2.16311 A10 2.11227 0.00000 0.00000 0.00001 0.00001 2.11227 A11 2.08231 0.00000 0.00000 -0.00001 -0.00001 2.08230 A12 2.08860 0.00000 0.00000 0.00000 0.00000 2.08861 A13 2.09603 0.00000 0.00000 -0.00002 -0.00002 2.09601 A14 2.11355 0.00001 0.00000 0.00005 0.00005 2.11360 A15 2.07361 0.00000 0.00000 -0.00003 -0.00003 2.07358 A16 2.09337 0.00001 0.00000 0.00003 0.00003 2.09340 A17 2.13937 0.00001 0.00000 0.00004 0.00004 2.13941 A18 2.05044 -0.00001 0.00000 -0.00007 -0.00007 2.05037 A19 1.93384 -0.00001 0.00000 -0.00005 -0.00005 1.93378 A20 2.27360 0.00004 0.00000 0.00011 0.00011 2.27371 A21 2.01595 -0.00001 0.00000 -0.00002 -0.00002 2.01593 A22 1.99363 -0.00002 0.00000 -0.00009 -0.00009 1.99354 A23 2.26046 0.00001 0.00000 0.00001 0.00001 2.26047 A24 2.13238 -0.00001 0.00000 0.00000 0.00000 2.13239 A25 1.89035 -0.00001 0.00000 -0.00001 -0.00001 1.89033 A26 1.85601 0.00000 0.00000 0.00001 0.00001 1.85602 A27 1.99908 0.00000 0.00000 -0.00002 -0.00002 1.99907 A28 2.17204 0.00001 0.00000 0.00008 0.00008 2.17212 A29 2.11206 -0.00001 0.00000 -0.00006 -0.00006 2.11199 A30 1.88298 0.00000 0.00000 -0.00001 -0.00001 1.88297 A31 2.23475 0.00000 0.00000 -0.00001 -0.00001 2.23474 A32 2.16545 0.00001 0.00000 0.00003 0.00003 2.16548 A33 1.79636 0.00001 0.00000 0.00003 0.00003 1.79640 A34 2.28509 -0.00001 0.00000 -0.00007 -0.00007 2.28502 A35 2.20174 0.00000 0.00000 0.00003 0.00003 2.20177 A36 1.93446 0.00000 0.00000 0.00000 0.00000 1.93446 A37 1.93446 0.00000 0.00000 0.00000 0.00000 1.93446 A38 1.90069 0.00000 0.00000 0.00004 0.00004 1.90073 A39 1.88135 0.00000 0.00000 -0.00001 -0.00001 1.88135 A40 1.90626 0.00000 0.00000 -0.00002 -0.00002 1.90624 A41 1.90626 0.00000 0.00000 -0.00002 -0.00002 1.90624 A42 1.94145 0.00000 0.00000 0.00000 0.00000 1.94144 A43 1.87157 0.00000 0.00000 -0.00002 -0.00002 1.87156 A44 1.94145 0.00000 0.00000 0.00000 0.00000 1.94144 A45 1.90200 0.00000 0.00000 0.00001 0.00001 1.90201 A46 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A47 1.90200 0.00000 0.00000 0.00001 0.00001 1.90201 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 -2.09745 0.00000 0.00000 -0.00001 -0.00001 -2.09745 D48 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.04415 0.00000 0.00000 -0.00001 -0.00001 1.04414 D51 -1.04414 0.00000 0.00000 0.00000 0.00000 -1.04414 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 -1.06351 0.00000 0.00000 0.00000 0.00000 -1.06350 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 1.06350 0.00000 0.00000 0.00000 0.00000 1.06350 D60 2.07809 0.00000 0.00000 0.00000 0.00000 2.07809 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -2.07809 0.00000 0.00000 0.00000 0.00000 -2.07809 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.726709D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3837 -DE/DX = 0.0 ! ! R2 R(1,6) 1.385 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0769 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3917 -DE/DX = 0.0 ! ! R5 R(2,18) 1.0759 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4019 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4632 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3762 -DE/DX = 0.0 ! ! R9 R(4,19) 1.0714 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3914 -DE/DX = 0.0 ! ! R11 R(5,20) 1.074 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3481 -DE/DX = 0.0 ! ! R13 R(7,21) 0.9472 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3323 -DE/DX = 0.0 ! ! R15 R(8,22) 1.0766 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4047 -DE/DX = 0.0 ! ! R17 R(9,13) 1.4851 -DE/DX = 0.0 ! ! R18 R(10,11) 1.2698 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3862 -DE/DX = 0.0 ! ! R20 R(11,14) 1.4925 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3805 -DE/DX = 0.0 ! ! R22 R(12,16) 1.4452 -DE/DX = 0.0 ! ! R23 R(13,15) 1.1961 -DE/DX = 0.0 ! ! R24 R(14,23) 1.0854 -DE/DX = 0.0 ! ! R25 R(14,24) 1.0854 -DE/DX = 0.0 ! ! R26 R(14,25) 1.0799 -DE/DX = 0.0 ! ! R27 R(16,26) 1.0835 -DE/DX = 0.0 ! ! R28 R(16,27) 1.0789 -DE/DX = 0.0 ! ! R29 R(16,28) 1.0835 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4716 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.191 -DE/DX = 0.0 ! ! A3 A(6,1,17) 120.3375 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6928 -DE/DX = 0.0 ! ! A5 A(1,2,18) 118.8126 -DE/DX = 0.0 ! ! A6 A(3,2,18) 119.4946 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.7769 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.2894 -DE/DX = 0.0 ! ! A9 A(4,3,8) 123.9337 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.024 -DE/DX = 0.0 ! ! A11 A(3,4,19) 119.3078 -DE/DX = 0.0 ! ! A12 A(5,4,19) 119.6681 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0934 -DE/DX = 0.0 ! ! A14 A(4,5,20) 121.0976 -DE/DX = 0.0 ! ! A15 A(6,5,20) 118.8089 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9413 -DE/DX = 0.0 ! ! A17 A(1,6,7) 122.577 -DE/DX = 0.0 ! ! A18 A(5,6,7) 117.4816 -DE/DX = 0.0 ! ! A19 A(6,7,21) 110.8006 -DE/DX = 0.0 ! ! A20 A(3,8,9) 130.2676 -DE/DX = 0.0 ! ! A21 A(3,8,22) 115.5056 -DE/DX = 0.0 ! ! A22 A(9,8,22) 114.2269 -DE/DX = 0.0 ! ! A23 A(8,9,10) 129.5146 -DE/DX = 0.0 ! ! A24 A(8,9,13) 122.1766 -DE/DX = 0.0 ! ! A25 A(10,9,13) 108.3088 -DE/DX = 0.0 ! ! A26 A(9,10,11) 106.3413 -DE/DX = 0.0 ! ! A27 A(10,11,12) 114.5391 -DE/DX = 0.0 ! ! A28 A(10,11,14) 124.449 -DE/DX = 0.0 ! ! A29 A(12,11,14) 121.0119 -DE/DX = 0.0 ! ! A30 A(11,12,13) 107.8869 -DE/DX = 0.0 ! ! A31 A(11,12,16) 128.0419 -DE/DX = 0.0 ! ! A32 A(13,12,16) 124.0712 -DE/DX = 0.0 ! ! A33 A(9,13,12) 102.9239 -DE/DX = 0.0 ! ! A34 A(9,13,15) 130.9257 -DE/DX = 0.0 ! ! A35 A(12,13,15) 126.1503 -DE/DX = 0.0 ! ! A36 A(11,14,23) 110.8365 -DE/DX = 0.0 ! ! A37 A(11,14,24) 110.8365 -DE/DX = 0.0 ! ! A38 A(11,14,25) 108.9017 -DE/DX = 0.0 ! ! A39 A(23,14,24) 107.7936 -DE/DX = 0.0 ! ! A40 A(23,14,25) 109.2207 -DE/DX = 0.0 ! ! A41 A(24,14,25) 109.2207 -DE/DX = 0.0 ! ! A42 A(12,16,26) 111.2367 -DE/DX = 0.0 ! ! A43 A(12,16,27) 107.2333 -DE/DX = 0.0 ! ! A44 A(12,16,28) 111.2366 -DE/DX = 0.0 ! ! A45 A(26,16,27) 108.9765 -DE/DX = 0.0 ! ! A46 A(26,16,28) 109.117 -DE/DX = 0.0 ! ! A47 A(27,16,28) 108.9765 -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) -120.1748 -DE/DX = 0.0 ! ! D48 D(10,11,14,24) 120.1749 -DE/DX = 0.0 ! ! D49 D(10,11,14,25) 0.0001 -DE/DX = 0.0 ! ! D50 D(12,11,14,23) 59.8252 -DE/DX = 0.0 ! ! D51 D(12,11,14,24) -59.8251 -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) -60.9344 -DE/DX = 0.0 ! ! D58 D(11,12,16,27) 179.9999 -DE/DX = 0.0 ! ! D59 D(11,12,16,28) 60.9343 -DE/DX = 0.0 ! ! D60 D(13,12,16,26) 119.0656 -DE/DX = 0.0 ! ! D61 D(13,12,16,27) -0.0001 -DE/DX = 0.0 ! ! D62 D(13,12,16,28) -119.0657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-1\Freq\RHF\6-31G(d)\C12H12N2O2\SCAN-USER-1\29-Oct-2 009\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G(d) Fr eq\\As Jasper\\0,1\C,3.849452,-1.021978,0.0000000439\C,2.529055,-1.435 807,0.0000000439\C,1.477218,-0.524498,0.0000000439\C,1.795637,0.840726 ,0.0000000439\C,3.105255,1.263603,0.0000000439\C,4.13906,0.332393,0.00 00000439\O,5.401765,0.804678,0.0000000439\C,0.109391,-1.044224,0.00000 00439\C,-1.056708,-0.399775,0.0000000439\N,-1.314802,0.981048,0.000000 0439\C,-2.578187,1.108356,0.0000000439\N,-3.277432,-0.088584,0.0000000 439\C,-2.356914,-1.117408,0.0000000439\C,-3.294794,2.417543,0.00000004 39\O,-2.606199,-2.287212,0.0000000439\C,-4.70942,-0.283435,0.000000043 9\H,4.644586,-1.748223,0.0000000439\H,2.316203,-2.490397,0.0000000439\ 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WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 23 minutes 50.7 seconds. File lengths (MBytes): RWF= 229 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 29 16:44:23 2009.