Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124365/Gau-29591.inp" -scrdir="/scratch/webmo-13362/124365/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 16-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ 11. m,m-dinitromethyl benzoate ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 N 8 B10 9 A9 4 D8 0 O 11 B11 8 A10 9 D9 0 O 11 B12 8 A11 9 D10 0 H 7 B13 6 A12 5 D11 0 N 6 B14 7 A13 8 D12 0 O 15 B15 6 A14 7 D13 0 O 15 B16 6 A15 7 D14 0 H 5 B17 6 A16 7 D15 0 O 3 B18 4 A17 5 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.43377 B2 1.34353 B3 1.48327 B4 1.39603 B5 1.3855 B6 1.38653 B7 1.38622 B8 1.39844 B9 1.07509 B10 1.48124 B11 1.21851 B12 1.21906 B13 1.07541 B14 1.48235 B15 1.21893 B16 1.21833 B17 1.07709 B18 1.20815 B19 1.08301 B20 1.08535 B21 1.08534 A1 115.89621 A2 111.40972 A3 117.85637 A4 119.06407 A5 122.5643 A6 117.04365 A7 119.81007 A8 121.07508 A9 118.8655 A10 117.18835 A11 117.19733 A12 121.41558 A13 118.48962 A14 117.17176 A15 117.19597 A16 120.68603 A17 123.82714 A18 105.60271 A19 110.6893 A20 110.68841 D1 179.9476 D2 -179.8092 D3 -179.77019 D4 -0.20849 D5 -0.05614 D6 0.27418 D7 179.94313 D8 179.88828 D9 -178.56773 D10 1.68816 D11 179.89929 D12 179.93902 D13 4.2464 D14 -175.93179 D15 179.76695 D16 0.14585 D17 179.93698 D18 -60.39915 D19 60.27056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4338 estimate D2E/DX2 ! ! R2 R(1,20) 1.083 estimate D2E/DX2 ! ! R3 R(1,21) 1.0854 estimate D2E/DX2 ! ! R4 R(1,22) 1.0853 estimate D2E/DX2 ! ! R5 R(2,3) 1.3435 estimate D2E/DX2 ! ! R6 R(3,4) 1.4833 estimate D2E/DX2 ! ! R7 R(3,19) 1.2082 estimate D2E/DX2 ! ! R8 R(4,5) 1.396 estimate D2E/DX2 ! ! R9 R(4,9) 1.3984 estimate D2E/DX2 ! ! R10 R(5,6) 1.3855 estimate D2E/DX2 ! ! R11 R(5,18) 1.0771 estimate D2E/DX2 ! ! R12 R(6,7) 1.3865 estimate D2E/DX2 ! ! R13 R(6,15) 1.4823 estimate D2E/DX2 ! ! R14 R(7,8) 1.3862 estimate D2E/DX2 ! ! R15 R(7,14) 1.0754 estimate D2E/DX2 ! ! R16 R(8,9) 1.3868 estimate D2E/DX2 ! ! R17 R(8,11) 1.4812 estimate D2E/DX2 ! ! R18 R(9,10) 1.0751 estimate D2E/DX2 ! ! R19 R(11,12) 1.2185 estimate D2E/DX2 ! ! R20 R(11,13) 1.2191 estimate D2E/DX2 ! ! R21 R(15,16) 1.2189 estimate D2E/DX2 ! ! R22 R(15,17) 1.2183 estimate D2E/DX2 ! ! A1 A(2,1,20) 105.6027 estimate D2E/DX2 ! ! A2 A(2,1,21) 110.6893 estimate D2E/DX2 ! ! A3 A(2,1,22) 110.6884 estimate D2E/DX2 ! ! A4 A(20,1,21) 110.5428 estimate D2E/DX2 ! ! A5 A(20,1,22) 110.5453 estimate D2E/DX2 ! ! A6 A(21,1,22) 108.76 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.8962 estimate D2E/DX2 ! ! A8 A(2,3,4) 111.4097 estimate D2E/DX2 ! ! A9 A(2,3,19) 124.7631 estimate D2E/DX2 ! ! A10 A(4,3,19) 123.8271 estimate D2E/DX2 ! ! A11 A(3,4,5) 117.8564 estimate D2E/DX2 ! ! A12 A(3,4,9) 122.3335 estimate D2E/DX2 ! ! A13 A(5,4,9) 119.8101 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.0641 estimate D2E/DX2 ! ! A15 A(4,5,18) 120.2499 estimate D2E/DX2 ! ! A16 A(6,5,18) 120.686 estimate D2E/DX2 ! ! A17 A(5,6,7) 122.5643 estimate D2E/DX2 ! ! A18 A(5,6,15) 118.9461 estimate D2E/DX2 ! ! A19 A(7,6,15) 118.4896 estimate D2E/DX2 ! ! A20 A(6,7,8) 117.0437 estimate D2E/DX2 ! ! A21 A(6,7,14) 121.4156 estimate D2E/DX2 ! ! A22 A(8,7,14) 121.5408 estimate D2E/DX2 ! ! A23 A(7,8,9) 122.5849 estimate D2E/DX2 ! ! A24 A(7,8,11) 118.5496 estimate D2E/DX2 ! ! A25 A(9,8,11) 118.8655 estimate D2E/DX2 ! ! A26 A(4,9,8) 118.9322 estimate D2E/DX2 ! ! A27 A(4,9,10) 121.0751 estimate D2E/DX2 ! ! A28 A(8,9,10) 119.9928 estimate D2E/DX2 ! ! A29 A(8,11,12) 117.1884 estimate D2E/DX2 ! ! A30 A(8,11,13) 117.1973 estimate D2E/DX2 ! ! A31 A(12,11,13) 125.6138 estimate D2E/DX2 ! ! A32 A(6,15,16) 117.1718 estimate D2E/DX2 ! ! A33 A(6,15,17) 117.196 estimate D2E/DX2 ! ! A34 A(16,15,17) 125.632 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 179.937 estimate D2E/DX2 ! ! D2 D(21,1,2,3) -60.3992 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 60.2706 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 179.9476 estimate D2E/DX2 ! ! D5 D(1,2,3,19) -0.0069 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.8092 estimate D2E/DX2 ! ! D7 D(2,3,4,9) 0.1452 estimate D2E/DX2 ! ! D8 D(19,3,4,5) 0.1459 estimate D2E/DX2 ! ! D9 D(19,3,4,9) -179.8997 estimate D2E/DX2 ! ! D10 D(3,4,5,6) -179.7702 estimate D2E/DX2 ! ! D11 D(3,4,5,18) 0.2543 estimate D2E/DX2 ! ! D12 D(9,4,5,6) 0.2742 estimate D2E/DX2 ! ! D13 D(9,4,5,18) -179.7014 estimate D2E/DX2 ! ! D14 D(3,4,9,8) 179.9678 estimate D2E/DX2 ! ! D15 D(3,4,9,10) -0.0104 estimate D2E/DX2 ! ! D16 D(5,4,9,8) -0.0787 estimate D2E/DX2 ! ! D17 D(5,4,9,10) 179.9431 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -0.2085 estimate D2E/DX2 ! ! D19 D(4,5,6,15) 179.7964 estimate D2E/DX2 ! ! D20 D(18,5,6,7) 179.7669 estimate D2E/DX2 ! ! D21 D(18,5,6,15) -0.2282 estimate D2E/DX2 ! ! D22 D(5,6,7,8) -0.0561 estimate D2E/DX2 ! ! D23 D(5,6,7,14) 179.8993 estimate D2E/DX2 ! ! D24 D(15,6,7,8) 179.939 estimate D2E/DX2 ! ! D25 D(15,6,7,14) -0.1055 estimate D2E/DX2 ! ! D26 D(5,6,15,16) -175.7583 estimate D2E/DX2 ! ! D27 D(5,6,15,17) 4.0635 estimate D2E/DX2 ! ! D28 D(7,6,15,16) 4.2464 estimate D2E/DX2 ! ! D29 D(7,6,15,17) -175.9318 estimate D2E/DX2 ! ! D30 D(6,7,8,9) 0.2634 estimate D2E/DX2 ! ! D31 D(6,7,8,11) -179.8229 estimate D2E/DX2 ! ! D32 D(14,7,8,9) -179.692 estimate D2E/DX2 ! ! D33 D(14,7,8,11) 0.2218 estimate D2E/DX2 ! ! D34 D(7,8,9,4) -0.1983 estimate D2E/DX2 ! ! D35 D(7,8,9,10) 179.7802 estimate D2E/DX2 ! ! D36 D(11,8,9,4) 179.8883 estimate D2E/DX2 ! ! D37 D(11,8,9,10) -0.1333 estimate D2E/DX2 ! ! D38 D(7,8,11,12) 1.5153 estimate D2E/DX2 ! ! D39 D(7,8,11,13) -178.2288 estimate D2E/DX2 ! ! D40 D(9,8,11,12) -178.5677 estimate D2E/DX2 ! ! D41 D(9,8,11,13) 1.6882 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 107 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.433768 3 6 0 1.208625 0.000000 2.020547 4 6 0 1.092598 0.001263 3.499270 5 6 0 2.272046 0.005517 4.246120 6 6 0 2.192822 0.001926 5.629353 7 6 0 0.983514 -0.001512 6.307600 8 6 0 -0.170157 -0.000024 5.539071 9 6 0 -0.143896 -0.000701 4.152501 10 1 0 -1.064674 -0.003059 3.597539 11 7 0 -1.480669 0.000422 6.229454 12 8 0 -1.468232 0.028106 7.447588 13 8 0 -2.478777 -0.031776 5.530274 14 1 0 0.943560 -0.005884 7.382263 15 7 0 3.446840 0.001847 6.419790 16 8 0 3.341201 -0.081561 7.631267 17 8 0 4.494152 0.081776 5.802481 18 1 0 3.228222 0.011901 3.750322 19 8 0 2.261798 -0.000120 1.428550 20 1 0 -1.043100 -0.001147 -0.291292 21 1 0 0.501542 0.882843 -0.383456 22 1 0 0.503518 -0.881708 -0.383435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433768 0.000000 3 C 2.354439 1.343534 0.000000 4 C 3.665878 2.336679 1.483269 0.000000 5 C 4.815783 3.615460 2.466591 1.396030 0.000000 6 C 6.041365 4.734069 3.740606 2.397447 1.385505 7 C 6.383817 4.972076 4.292960 2.810450 2.431062 8 C 5.541684 4.108827 3.779028 2.399029 2.763351 9 C 4.154994 2.722539 2.524786 1.398440 2.417763 10 H 3.751776 2.411523 2.766731 2.159513 3.399181 11 N 6.403005 5.019062 4.994718 3.751748 4.244585 12 O 7.590986 6.190519 6.051375 4.706144 4.923371 13 O 6.060468 4.788184 5.090789 4.108624 4.921459 14 H 7.442321 6.022867 5.368268 3.885859 3.405936 15 N 7.286591 6.061446 4.935884 3.751252 2.470829 16 O 8.331057 7.041255 6.002892 4.704942 3.551041 17 O 7.339814 6.268153 5.010429 4.108751 2.714006 18 H 4.948381 3.973409 2.659142 2.150355 1.077093 19 O 2.675161 2.261804 1.208152 2.378005 2.817594 20 H 1.083009 2.015910 3.227207 4.350813 5.619462 21 H 1.085355 2.081648 2.656804 4.025182 5.033623 22 H 1.085340 2.081626 2.655882 4.025177 5.034644 6 7 8 9 10 6 C 0.000000 7 C 1.386527 0.000000 8 C 2.364705 1.386217 0.000000 9 C 2.764299 2.432181 1.386818 0.000000 10 H 3.839215 3.396985 2.137689 1.075091 0.000000 11 N 3.722185 2.465422 1.481239 2.469958 2.664590 12 O 4.087784 2.703980 2.308295 3.551379 3.871267 13 O 4.672772 3.548607 2.308855 2.711253 2.394990 14 H 2.152536 1.075414 2.153546 3.407924 4.284524 15 N 1.482346 2.465882 3.722679 4.246645 5.321549 16 O 2.309416 2.705030 4.088223 4.924860 5.974015 17 O 2.309214 3.547769 4.672458 4.923487 5.980762 18 H 2.145439 3.402729 3.840409 3.396040 4.295639 19 O 4.201370 5.043723 4.776064 3.634181 3.971137 20 H 6.747240 6.903082 5.895351 4.533858 3.888891 21 H 6.307957 6.766433 6.025525 4.666064 4.368773 22 H 6.307787 6.765729 6.025552 4.665837 4.367997 11 12 13 14 15 11 N 0.000000 12 O 1.218512 0.000000 13 O 1.219061 2.168151 0.000000 14 H 2.684379 2.412916 3.891391 0.000000 15 N 4.931184 5.021454 5.992104 2.681945 0.000000 16 O 5.022174 4.814188 6.187794 2.411724 1.218931 17 O 5.990610 6.185409 6.979164 3.887172 1.218327 18 H 5.321642 5.977183 5.978292 4.290803 2.678423 19 O 6.087260 7.081154 6.268827 6.097908 5.129990 20 H 6.535411 7.750604 5.996060 7.926556 8.074540 21 H 6.959770 8.120088 6.685135 7.828896 7.465594 22 H 6.960276 8.126529 6.677456 7.827309 7.465098 16 17 18 19 20 16 O 0.000000 17 O 2.168049 0.000000 18 H 3.883714 2.412222 0.000000 19 O 6.296462 4.911352 2.514905 0.000000 20 H 9.055137 8.234203 5.880392 3.725615 0.000000 21 H 8.557425 7.405975 5.028066 2.676096 1.782092 22 H 8.539796 7.424218 5.030954 2.674329 1.782107 21 22 21 H 0.000000 22 H 1.764552 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -4.623379 0.006668 0.004009 2 8 0 -3.220032 0.300444 0.001956 3 6 0 -2.398055 -0.762303 0.004561 4 6 0 -0.974482 -0.345755 0.000850 5 6 0 -0.001811 -1.347158 -0.001111 6 6 0 1.335843 -0.986183 0.000273 7 6 0 1.751913 0.336444 -0.000707 8 6 0 0.763300 1.308158 -0.004383 9 6 0 -0.588468 0.998351 -0.001646 10 1 0 -1.320322 1.785885 -0.001118 11 7 0 1.170509 2.732315 -0.009554 12 8 0 2.365323 2.969650 -0.038946 13 8 0 0.281677 3.566081 0.020800 14 1 0 2.795591 0.595760 0.002012 15 7 0 2.366458 -2.051630 0.002795 16 8 0 3.530653 -1.699746 0.084167 17 8 0 1.976777 -3.203448 -0.073264 18 1 0 -0.291173 -2.384650 -0.004060 19 8 0 -2.761694 -1.914424 0.008531 20 1 0 -5.122222 0.967950 0.002600 21 1 0 -4.896654 -0.565522 -0.876851 22 1 0 -4.894786 -0.562011 0.887697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5830644 0.4109296 0.2414614 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1067.8778598978 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.04D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.70D-07 NBFU= 467 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -869.061079379 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0035 ********************************************************************** 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.70544 -19.69193 -19.69178 -19.69029 -19.69011 Alpha occ. eigenvalues -- -19.65005 -15.03187 -15.03017 -10.71344 -10.65184 Alpha occ. eigenvalues -- -10.65118 -10.62136 -10.61859 -10.61779 -10.61584 Alpha occ. eigenvalues -- -10.61545 -1.39713 -1.39549 -1.27046 -1.21323 Alpha occ. eigenvalues -- -1.21157 -1.17833 -1.05349 -0.96710 -0.94992 Alpha occ. eigenvalues -- -0.86352 -0.84579 -0.83301 -0.77069 -0.71329 Alpha occ. eigenvalues -- -0.69982 -0.68071 -0.65647 -0.65237 -0.64782 Alpha occ. eigenvalues -- -0.64284 -0.63207 -0.62444 -0.61852 -0.60134 Alpha occ. eigenvalues -- -0.60113 -0.57512 -0.53077 -0.52060 -0.50431 Alpha occ. eigenvalues -- -0.49950 -0.48981 -0.46605 -0.42831 -0.41725 Alpha occ. eigenvalues -- -0.41279 -0.41050 -0.41010 -0.40999 -0.40793 Alpha occ. eigenvalues -- -0.39517 -0.38121 -0.37536 Alpha virt. eigenvalues -- -0.09242 -0.08622 -0.04635 -0.00545 0.00913 Alpha virt. eigenvalues -- 0.01671 0.02313 0.02547 0.02835 0.04043 Alpha virt. eigenvalues -- 0.04567 0.05006 0.05252 0.06210 0.06984 Alpha virt. eigenvalues -- 0.07578 0.08405 0.08641 0.08701 0.10708 Alpha virt. eigenvalues -- 0.10888 0.11388 0.12256 0.12698 0.13158 Alpha virt. eigenvalues -- 0.13297 0.13821 0.14780 0.14868 0.15669 Alpha virt. eigenvalues -- 0.16182 0.16454 0.16838 0.17339 0.17828 Alpha virt. eigenvalues -- 0.18553 0.19200 0.19347 0.19563 0.19938 Alpha virt. eigenvalues -- 0.21012 0.21497 0.21904 0.22668 0.22864 Alpha virt. eigenvalues -- 0.23038 0.23386 0.23451 0.23863 0.24252 Alpha virt. eigenvalues -- 0.25171 0.25386 0.26693 0.27490 0.27884 Alpha virt. eigenvalues -- 0.28119 0.28592 0.28997 0.29320 0.29680 Alpha virt. eigenvalues -- 0.30043 0.30985 0.31280 0.31641 0.31974 Alpha virt. eigenvalues -- 0.32880 0.33353 0.33490 0.34157 0.34439 Alpha virt. eigenvalues -- 0.35016 0.35972 0.36391 0.38284 0.38735 Alpha virt. eigenvalues -- 0.39993 0.40195 0.41594 0.42893 0.43489 Alpha virt. eigenvalues -- 0.44208 0.44620 0.44725 0.45956 0.46980 Alpha virt. eigenvalues -- 0.48322 0.48865 0.49980 0.51248 0.52515 Alpha virt. eigenvalues -- 0.53197 0.54011 0.54535 0.54655 0.55350 Alpha virt. eigenvalues -- 0.55587 0.57110 0.58019 0.58540 0.60194 Alpha virt. eigenvalues -- 0.60291 0.60920 0.61389 0.62450 0.62991 Alpha virt. eigenvalues -- 0.63445 0.63660 0.65789 0.67226 0.67848 Alpha virt. eigenvalues -- 0.67910 0.69333 0.70350 0.70865 0.71710 Alpha virt. eigenvalues -- 0.73762 0.74428 0.75382 0.76245 0.76342 Alpha virt. eigenvalues -- 0.78648 0.80234 0.80563 0.81853 0.82291 Alpha virt. eigenvalues -- 0.82470 0.83792 0.84963 0.85461 0.87765 Alpha virt. eigenvalues -- 0.88082 0.89378 0.90077 0.91615 0.92733 Alpha virt. eigenvalues -- 0.92792 0.94091 0.94518 0.97768 0.99864 Alpha virt. eigenvalues -- 1.00486 1.01538 1.02798 1.03782 1.05046 Alpha virt. eigenvalues -- 1.06582 1.07586 1.08441 1.09115 1.09464 Alpha virt. eigenvalues -- 1.09973 1.10283 1.11563 1.12149 1.12537 Alpha virt. eigenvalues -- 1.13516 1.14584 1.15614 1.16301 1.17282 Alpha virt. eigenvalues -- 1.17980 1.18191 1.19097 1.20632 1.21165 Alpha virt. eigenvalues -- 1.23372 1.24144 1.25659 1.26629 1.27144 Alpha virt. eigenvalues -- 1.27903 1.28110 1.28272 1.29114 1.29732 Alpha virt. eigenvalues -- 1.31137 1.31955 1.33812 1.33983 1.35066 Alpha virt. eigenvalues -- 1.35646 1.36753 1.37299 1.38182 1.38940 Alpha virt. eigenvalues -- 1.41870 1.45468 1.47443 1.49559 1.52124 Alpha virt. eigenvalues -- 1.54362 1.54963 1.55497 1.56958 1.60660 Alpha virt. eigenvalues -- 1.61027 1.63020 1.63388 1.65498 1.66364 Alpha virt. eigenvalues -- 1.66753 1.67516 1.69039 1.69598 1.70330 Alpha virt. eigenvalues -- 1.72599 1.74829 1.75356 1.76098 1.78385 Alpha virt. eigenvalues -- 1.80951 1.82539 1.83218 1.86244 1.86494 Alpha virt. eigenvalues -- 1.87294 1.88700 1.90157 1.91011 1.91636 Alpha virt. eigenvalues -- 1.92440 1.94005 1.95084 1.98275 1.98962 Alpha virt. eigenvalues -- 1.99431 2.03156 2.05223 2.07425 2.08122 Alpha virt. eigenvalues -- 2.11939 2.17035 2.18316 2.18569 2.20389 Alpha virt. eigenvalues -- 2.26311 2.26981 2.28094 2.31663 2.32280 Alpha virt. eigenvalues -- 2.36697 2.38323 2.43415 2.44584 2.52489 Alpha virt. eigenvalues -- 2.54957 2.56901 2.59115 2.59748 2.62398 Alpha virt. eigenvalues -- 2.63527 2.65012 2.65498 2.66641 2.67487 Alpha virt. eigenvalues -- 2.70924 2.72587 2.75349 2.78340 2.78955 Alpha virt. eigenvalues -- 2.79273 2.82511 2.83423 2.86294 2.87703 Alpha virt. eigenvalues -- 2.90354 2.92134 2.92567 2.96568 2.96758 Alpha virt. eigenvalues -- 3.02458 3.06391 3.08547 3.11390 3.15391 Alpha virt. eigenvalues -- 3.18218 3.18625 3.19672 3.21915 3.23020 Alpha virt. eigenvalues -- 3.24555 3.25285 3.26858 3.27549 3.35149 Alpha virt. eigenvalues -- 3.36043 3.37390 3.40208 3.41162 3.42875 Alpha virt. eigenvalues -- 3.45104 3.46435 3.47877 3.48990 3.51564 Alpha virt. eigenvalues -- 3.53320 3.54133 3.55307 3.55929 3.57000 Alpha virt. eigenvalues -- 3.57091 3.59795 3.60825 3.61988 3.64002 Alpha virt. eigenvalues -- 3.69221 3.71742 3.72213 3.81998 3.83866 Alpha virt. eigenvalues -- 3.85510 3.85994 3.87325 3.90594 3.92017 Alpha virt. eigenvalues -- 3.92134 3.93237 3.98057 3.99874 4.04544 Alpha virt. eigenvalues -- 4.11298 4.13481 4.15866 4.19092 4.25556 Alpha virt. eigenvalues -- 4.27226 4.35685 4.51599 4.52510 4.58389 Alpha virt. eigenvalues -- 4.63900 4.65715 4.76437 4.79558 4.80502 Alpha virt. eigenvalues -- 4.80767 4.81069 4.82637 5.03126 5.07089 Alpha virt. eigenvalues -- 5.07812 5.08162 5.09973 5.10805 5.10964 Alpha virt. eigenvalues -- 5.11257 5.11966 5.13306 5.15202 5.15676 Alpha virt. eigenvalues -- 5.26262 5.40151 5.49040 5.49383 5.54481 Alpha virt. eigenvalues -- 5.56345 5.58409 5.91174 6.04283 6.09833 Alpha virt. eigenvalues -- 6.18996 6.40307 6.41169 6.71090 6.71342 Alpha virt. eigenvalues -- 6.73117 6.73453 6.75064 6.80004 6.81410 Alpha virt. eigenvalues -- 6.83759 6.86480 6.88069 6.89702 6.89948 Alpha virt. eigenvalues -- 6.90152 6.93150 6.93601 6.97387 7.01895 Alpha virt. eigenvalues -- 7.02031 7.02454 7.07925 7.13612 7.16212 Alpha virt. eigenvalues -- 7.19635 7.22828 7.24400 7.24921 7.27142 Alpha virt. eigenvalues -- 7.27726 7.41209 7.47598 23.72868 24.01336 Alpha virt. eigenvalues -- 24.06178 24.07280 24.15349 24.23025 24.23659 Alpha virt. eigenvalues -- 24.28913 35.61670 35.63444 50.03465 50.04127 Alpha virt. eigenvalues -- 50.07945 50.14082 50.14883 50.15649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070167 0.131060 0.092037 -0.121969 0.046594 -0.006842 2 O 0.131060 8.355289 -0.016893 -0.066197 -0.198292 -0.008312 3 C 0.092037 -0.016893 9.576884 -3.474894 -0.961747 -0.837492 4 C -0.121969 -0.066197 -3.474894 20.139574 0.688190 -3.212041 5 C 0.046594 -0.198292 -0.961747 0.688190 15.992573 -0.606798 6 C -0.006842 -0.008312 -0.837492 -3.212041 -0.606798 18.022152 7 C -0.011196 0.016010 0.827620 -4.143264 -4.413842 0.613683 8 C -0.086857 0.209114 -0.629201 -5.007358 -3.432362 -3.721331 9 C -0.111698 0.103035 0.239739 0.713030 -1.014169 -3.573211 10 H 0.000926 0.006194 0.039448 -0.077928 -0.019047 -0.000209 11 N -0.001114 -0.001229 -0.015906 -0.065478 0.087799 -0.036734 12 O -0.000071 -0.000071 0.015206 0.047020 -0.050271 0.126906 13 O 0.001337 -0.000923 0.021865 0.248536 -0.011763 0.047024 14 H 0.000006 -0.000014 0.003863 0.017067 -0.015995 -0.054818 15 N -0.000241 0.000388 -0.009987 -0.135135 0.178550 -0.209356 16 O -0.000047 -0.000001 0.003980 0.065500 -0.132095 -0.436349 17 O 0.000090 0.000027 0.043270 0.247925 0.200394 -0.512474 18 H -0.000008 0.000862 -0.007549 -0.022836 0.390501 0.003656 19 O -0.030211 -0.085627 0.411411 -0.262692 0.093722 0.138855 20 H 0.392993 -0.059905 0.007066 0.027551 0.006646 0.000938 21 H 0.432883 -0.038399 -0.001553 -0.000097 -0.008544 -0.001560 22 H 0.432544 -0.038577 -0.000500 -0.000545 -0.007551 -0.001466 7 8 9 10 11 12 1 C -0.011196 -0.086857 -0.111698 0.000926 -0.001114 -0.000071 2 O 0.016010 0.209114 0.103035 0.006194 -0.001229 -0.000071 3 C 0.827620 -0.629201 0.239739 0.039448 -0.015906 0.015206 4 C -4.143264 -5.007358 0.713030 -0.077928 -0.065478 0.047020 5 C -4.413842 -3.432362 -1.014169 -0.019047 0.087799 -0.050271 6 C 0.613683 -3.721331 -3.573211 -0.000209 -0.036734 0.126906 7 C 16.129299 2.090686 -6.184863 0.010343 -0.191641 0.455725 8 C 2.090686 21.169043 -3.706532 0.029077 -0.307966 -0.399538 9 C -6.184863 -3.706532 19.315764 0.371247 0.379284 -0.213178 10 H 0.010343 0.029077 0.371247 0.429241 -0.011834 0.000347 11 N -0.191641 -0.307966 0.379284 -0.011834 6.392692 0.391484 12 O 0.455725 -0.399538 -0.213178 0.000347 0.391484 7.791156 13 O -0.042590 -0.558295 0.255117 0.010803 0.420335 -0.055383 14 H 0.470067 -0.039698 -0.016622 -0.000084 -0.008062 0.003191 15 N -0.087316 -0.009230 0.128871 0.000047 -0.015612 0.008783 16 O 0.459528 0.065849 -0.043112 0.000018 0.009273 -0.002949 17 O -0.051771 0.059985 -0.023645 -0.000009 -0.001621 0.000251 18 H -0.000807 0.002777 -0.013938 -0.000123 0.000043 0.000017 19 O 0.017186 0.023439 -0.099011 0.000465 0.000209 0.000000 20 H -0.000018 0.003947 -0.008843 0.000089 0.000025 0.000000 21 H 0.000166 -0.000694 0.004407 -0.000046 0.000001 0.000000 22 H 0.000176 -0.000833 0.003251 -0.000044 0.000001 0.000000 13 14 15 16 17 18 1 C 0.001337 0.000006 -0.000241 -0.000047 0.000090 -0.000008 2 O -0.000923 -0.000014 0.000388 -0.000001 0.000027 0.000862 3 C 0.021865 0.003863 -0.009987 0.003980 0.043270 -0.007549 4 C 0.248536 0.017067 -0.135135 0.065500 0.247925 -0.022836 5 C -0.011763 -0.015995 0.178550 -0.132095 0.200394 0.390501 6 C 0.047024 -0.054818 -0.209356 -0.436349 -0.512474 0.003656 7 C -0.042590 0.470067 -0.087316 0.459528 -0.051771 -0.000807 8 C -0.558295 -0.039698 -0.009230 0.065849 0.059985 0.002777 9 C 0.255117 -0.016622 0.128871 -0.043112 -0.023645 -0.013938 10 H 0.010803 -0.000084 0.000047 0.000018 -0.000009 -0.000123 11 N 0.420335 -0.008062 -0.015612 0.009273 -0.001621 0.000043 12 O -0.055383 0.003191 0.008783 -0.002949 0.000251 0.000017 13 O 7.768465 0.000498 -0.001591 0.000257 -0.000040 0.000000 14 H 0.000498 0.418404 -0.006486 0.002183 0.000618 -0.000081 15 N -0.001591 -0.006486 6.390446 0.395059 0.409524 -0.008740 16 O 0.000257 0.002183 0.395059 7.786651 -0.054483 0.000179 17 O -0.000040 0.000618 0.409524 -0.054483 7.771976 0.008410 18 H 0.000000 -0.000081 -0.008740 0.000179 0.008410 0.418129 19 O -0.000006 -0.000004 -0.000695 -0.000044 -0.000319 0.008082 20 H -0.000005 0.000000 0.000001 0.000000 0.000000 -0.000003 21 H -0.000002 0.000000 -0.000002 0.000000 0.000000 0.000010 22 H -0.000002 0.000000 -0.000002 0.000000 0.000000 0.000010 19 20 21 22 1 C -0.030211 0.392993 0.432883 0.432544 2 O -0.085627 -0.059905 -0.038399 -0.038577 3 C 0.411411 0.007066 -0.001553 -0.000500 4 C -0.262692 0.027551 -0.000097 -0.000545 5 C 0.093722 0.006646 -0.008544 -0.007551 6 C 0.138855 0.000938 -0.001560 -0.001466 7 C 0.017186 -0.000018 0.000166 0.000176 8 C 0.023439 0.003947 -0.000694 -0.000833 9 C -0.099011 -0.008843 0.004407 0.003251 10 H 0.000465 0.000089 -0.000046 -0.000044 11 N 0.000209 0.000025 0.000001 0.000001 12 O 0.000000 0.000000 0.000000 0.000000 13 O -0.000006 -0.000005 -0.000002 -0.000002 14 H -0.000004 0.000000 0.000000 0.000000 15 N -0.000695 0.000001 -0.000002 -0.000002 16 O -0.000044 0.000000 0.000000 0.000000 17 O -0.000319 0.000000 0.000000 0.000000 18 H 0.008082 -0.000003 0.000010 0.000010 19 O 8.246332 0.003631 -0.007011 -0.006936 20 H 0.003631 0.503857 -0.022567 -0.022571 21 H -0.007011 -0.022567 0.497799 -0.031528 22 H -0.006936 -0.022571 -0.031528 0.497792 Mulliken charges: 1 1 C -0.230381 2 O -0.307537 3 C 0.673336 4 C 0.396041 5 C -0.812490 6 C 0.265779 7 C 0.036820 8 C 0.245976 9 C -0.504923 10 H 0.211080 11 N -0.023949 12 O -0.118624 13 O -0.103637 14 H 0.225970 15 N -0.027272 16 O -0.119397 17 O -0.098107 18 H 0.221409 19 O -0.450777 20 H 0.167168 21 H 0.176735 22 H 0.176781 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.290304 2 O -0.307537 3 C 0.673336 4 C 0.396041 5 C -0.591081 6 C 0.265779 7 C 0.262790 8 C 0.245976 9 C -0.293843 11 N -0.023949 12 O -0.118624 13 O -0.103637 15 N -0.027272 16 O -0.119397 17 O -0.098107 19 O -0.450777 Electronic spatial extent (au): = 4129.2407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5669 Y= 0.7414 Z= -0.0086 Tot= 4.6267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.7890 YY= -115.4548 ZZ= -87.8753 XY= -2.3028 XZ= -0.1149 YZ= -0.1497 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2507 YY= -18.4151 ZZ= 9.1644 XY= -2.3028 XZ= -0.1149 YZ= -0.1497 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -122.2561 YYY= -16.0419 ZZZ= 0.0124 XYY= -26.8125 XXY= 31.9554 XXZ= -0.9232 XZZ= 2.2968 YZZ= 0.0362 YYZ= 0.7939 XYZ= 0.3199 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2705.1993 YYYY= -2330.7727 ZZZZ= -89.7904 XXXY= -1.1066 XXXZ= -4.3981 YYYX= -33.4054 YYYZ= -3.3950 ZZZX= 0.0149 ZZZY= -0.0598 XXYY= -980.3270 XXZZ= -497.9460 YYZZ= -331.5403 XXYZ= 2.6986 YYXZ= 2.4202 ZZXY= 1.9935 N-N= 1.067877859898D+03 E-N=-4.170526253337D+03 KE= 8.660505436994D+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 0.000534741 -0.000024445 0.001652769 2 8 0.008233602 -0.000019921 0.000225108 3 6 0.003178448 0.000137152 -0.016162862 4 6 -0.000017251 0.000021747 0.016443697 5 6 -0.005510687 0.000167288 0.001666371 6 6 -0.002416559 0.000108957 -0.001128883 7 6 0.000181031 -0.000030918 -0.005869252 8 6 0.003359487 0.000067174 -0.001357586 9 6 0.007072713 -0.000032500 0.000601319 10 1 -0.003512015 0.000013276 -0.001908377 11 7 -0.006860890 -0.000802693 0.003782876 12 8 -0.000089695 -0.000111004 -0.013253407 13 8 0.010973449 0.000686432 0.007474860 14 1 -0.000274373 0.000040797 0.003918935 15 7 0.006604478 -0.000494528 0.004288044 16 8 0.000802892 0.001237583 -0.013262295 17 8 -0.011618263 -0.000863633 0.006506143 18 1 0.003190746 -0.000068895 -0.001734356 19 8 -0.014698879 -0.000034212 0.006479551 20 1 -0.001765032 -0.000000121 -0.000056040 21 1 0.001314956 0.002625801 0.000854247 22 1 0.001317102 -0.002623338 0.000839139 ------------------------------------------------------------------- Cartesian Forces: Max 0.016443697 RMS 0.005376990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015990732 RMS 0.003962793 Search for a local minimum. Step number 1 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00602 0.00603 0.00617 0.00617 0.00987 Eigenvalues --- 0.01245 0.01478 0.01745 0.01796 0.01801 Eigenvalues --- 0.02143 0.02185 0.02212 0.02255 0.02269 Eigenvalues --- 0.02271 0.02439 0.10165 0.10627 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.23488 0.23508 0.23512 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.34198 0.34302 Eigenvalues --- 0.34428 0.35355 0.35357 0.35633 0.36348 Eigenvalues --- 0.36554 0.36594 0.40453 0.42731 0.43156 Eigenvalues --- 0.46509 0.47216 0.47924 0.48037 0.56420 Eigenvalues --- 0.95801 0.95858 0.96045 0.96128 1.00831 RFO step: Lambda=-2.58104407D-03 EMin= 6.02494861D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02937402 RMS(Int)= 0.00042558 Iteration 2 RMS(Cart)= 0.00061011 RMS(Int)= 0.00012112 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00012112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70943 -0.00330 0.00000 -0.00810 -0.00810 2.70133 R2 2.04659 0.00172 0.00000 0.00479 0.00479 2.05139 R3 2.05102 0.00244 0.00000 0.00684 0.00684 2.05787 R4 2.05099 0.00244 0.00000 0.00686 0.00686 2.05786 R5 2.53891 -0.01018 0.00000 -0.01796 -0.01796 2.52095 R6 2.80297 0.00599 0.00000 0.01740 0.01740 2.82037 R7 2.28308 -0.01599 0.00000 -0.01582 -0.01582 2.26726 R8 2.63812 -0.00546 0.00000 -0.01182 -0.01182 2.62630 R9 2.64267 -0.00760 0.00000 -0.01663 -0.01662 2.62605 R10 2.61822 -0.00436 0.00000 -0.00894 -0.00894 2.60929 R11 2.03541 0.00363 0.00000 0.00992 0.00992 2.04533 R12 2.62016 -0.00505 0.00000 -0.01033 -0.01033 2.60983 R13 2.80123 -0.00487 0.00000 -0.01411 -0.01411 2.78712 R14 2.61957 -0.00512 0.00000 -0.01055 -0.01055 2.60902 R15 2.03224 0.00393 0.00000 0.01066 0.01066 2.04290 R16 2.62071 -0.00450 0.00000 -0.00942 -0.00942 2.61129 R17 2.79914 -0.00449 0.00000 -0.01296 -0.01296 2.78618 R18 2.03163 0.00399 0.00000 0.01083 0.01083 2.04246 R19 2.30265 -0.01325 0.00000 -0.01376 -0.01376 2.28890 R20 2.30369 -0.01329 0.00000 -0.01384 -0.01384 2.28985 R21 2.30345 -0.01334 0.00000 -0.01388 -0.01388 2.28957 R22 2.30230 -0.01334 0.00000 -0.01384 -0.01384 2.28847 A1 1.84312 0.00024 0.00000 0.00210 0.00209 1.84520 A2 1.93189 -0.00225 0.00000 -0.01417 -0.01423 1.91767 A3 1.93188 -0.00222 0.00000 -0.01401 -0.01407 1.91780 A4 1.92934 0.00112 0.00000 0.00752 0.00751 1.93684 A5 1.92938 0.00111 0.00000 0.00750 0.00748 1.93686 A6 1.89822 0.00192 0.00000 0.01061 0.01051 1.90873 A7 2.02277 -0.00636 0.00000 -0.02518 -0.02518 1.99759 A8 1.94447 0.00479 0.00000 0.01897 0.01897 1.96343 A9 2.17753 -0.00417 0.00000 -0.01653 -0.01653 2.16100 A10 2.16119 -0.00062 0.00000 -0.00244 -0.00245 2.15875 A11 2.05698 -0.00043 0.00000 -0.00170 -0.00170 2.05528 A12 2.13512 -0.00175 0.00000 -0.00691 -0.00692 2.12821 A13 2.09108 0.00217 0.00000 0.00861 0.00862 2.09970 A14 2.07806 -0.00162 0.00000 -0.00682 -0.00682 2.07124 A15 2.09876 0.00074 0.00000 0.00295 0.00295 2.10170 A16 2.10637 0.00089 0.00000 0.00388 0.00388 2.11025 A17 2.13915 0.00118 0.00000 0.00552 0.00552 2.14467 A18 2.07600 -0.00034 0.00000 -0.00177 -0.00177 2.07423 A19 2.06803 -0.00084 0.00000 -0.00375 -0.00375 2.06428 A20 2.04280 -0.00186 0.00000 -0.00736 -0.00737 2.03543 A21 2.11910 0.00105 0.00000 0.00445 0.00445 2.12355 A22 2.12129 0.00080 0.00000 0.00291 0.00291 2.12420 A23 2.13951 0.00180 0.00000 0.00758 0.00757 2.14708 A24 2.06908 -0.00094 0.00000 -0.00394 -0.00394 2.06514 A25 2.07459 -0.00086 0.00000 -0.00363 -0.00363 2.07096 A26 2.07576 -0.00168 0.00000 -0.00752 -0.00751 2.06825 A27 2.11316 0.00102 0.00000 0.00489 0.00489 2.11805 A28 2.09427 0.00065 0.00000 0.00262 0.00262 2.09689 A29 2.04532 0.00005 0.00000 0.00027 -0.00036 2.04496 A30 2.04548 -0.00021 0.00000 -0.00076 -0.00139 2.04409 A31 2.19237 0.00017 0.00000 0.00076 0.00013 2.19250 A32 2.04503 -0.00029 0.00000 -0.00109 -0.00135 2.04368 A33 2.04546 -0.00020 0.00000 -0.00075 -0.00101 2.04444 A34 2.19269 0.00049 0.00000 0.00197 0.00170 2.19440 D1 3.14049 0.00001 0.00000 0.00033 0.00033 3.14082 D2 -1.05416 0.00028 0.00000 0.00297 0.00290 -1.05126 D3 1.05192 -0.00027 0.00000 -0.00237 -0.00230 1.04962 D4 3.14068 0.00007 0.00000 0.00319 0.00318 -3.13933 D5 -0.00012 -0.00001 0.00000 -0.00121 -0.00119 -0.00131 D6 -3.13826 -0.00005 0.00000 -0.00322 -0.00323 -3.14149 D7 0.00253 -0.00004 0.00000 -0.00230 -0.00230 0.00023 D8 0.00255 0.00002 0.00000 0.00111 0.00112 0.00367 D9 -3.13984 0.00004 0.00000 0.00204 0.00205 -3.13779 D10 -3.13758 -0.00002 0.00000 -0.00061 -0.00060 -3.13818 D11 0.00444 -0.00004 0.00000 -0.00134 -0.00134 0.00310 D12 0.00479 -0.00004 0.00000 -0.00150 -0.00150 0.00328 D13 -3.13638 -0.00005 0.00000 -0.00224 -0.00224 -3.13862 D14 3.14103 -0.00001 0.00000 -0.00058 -0.00057 3.14046 D15 -0.00018 -0.00001 0.00000 -0.00047 -0.00046 -0.00065 D16 -0.00137 0.00000 0.00000 0.00036 0.00037 -0.00100 D17 3.14060 0.00001 0.00000 0.00048 0.00048 3.14108 D18 -0.00364 0.00002 0.00000 0.00083 0.00082 -0.00282 D19 3.13804 0.00002 0.00000 0.00066 0.00065 3.13869 D20 3.13753 0.00004 0.00000 0.00156 0.00156 3.13909 D21 -0.00398 0.00004 0.00000 0.00140 0.00140 -0.00258 D22 -0.00098 0.00003 0.00000 0.00100 0.00100 0.00002 D23 3.13983 0.00002 0.00000 0.00067 0.00066 3.14050 D24 3.14053 0.00003 0.00000 0.00117 0.00116 -3.14150 D25 -0.00184 0.00002 0.00000 0.00083 0.00083 -0.00101 D26 -3.06756 -0.00034 0.00000 -0.04005 -0.04005 -3.10761 D27 0.07092 0.00000 0.00000 -0.00003 -0.00003 0.07089 D28 0.07411 -0.00035 0.00000 -0.04021 -0.04021 0.03391 D29 -3.07059 0.00000 0.00000 -0.00019 -0.00019 -3.07078 D30 0.00460 -0.00005 0.00000 -0.00217 -0.00217 0.00243 D31 -3.13850 -0.00003 0.00000 -0.00100 -0.00100 -3.13950 D32 -3.13622 -0.00004 0.00000 -0.00183 -0.00184 -3.13805 D33 0.00387 -0.00002 0.00000 -0.00067 -0.00067 0.00320 D34 -0.00346 0.00003 0.00000 0.00150 0.00151 -0.00195 D35 3.13776 0.00003 0.00000 0.00139 0.00140 3.13915 D36 3.13964 0.00001 0.00000 0.00033 0.00033 3.13998 D37 -0.00233 0.00001 0.00000 0.00022 0.00023 -0.00210 D38 0.02645 0.00019 0.00000 0.02192 0.02191 0.04835 D39 -3.11068 -0.00036 0.00000 -0.04038 -0.04036 3.13214 D40 -3.11659 0.00021 0.00000 0.02305 0.02303 -3.09356 D41 0.02946 -0.00034 0.00000 -0.03925 -0.03923 -0.00977 Item Value Threshold Converged? Maximum Force 0.015991 0.000450 NO RMS Force 0.003963 0.000300 NO Maximum Displacement 0.094543 0.001800 NO RMS Displacement 0.029389 0.001200 NO Predicted change in Energy=-1.307386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028935 0.000817 -0.000173 2 8 0 -0.020072 0.000560 1.428471 3 6 0 1.174645 0.003648 2.022006 4 6 0 1.072583 0.000129 3.510983 5 6 0 2.255267 0.003008 4.240868 6 6 0 2.182857 -0.004300 5.619723 7 6 0 0.985315 -0.011097 6.307603 8 6 0 -0.165917 -0.010309 5.545491 9 6 0 -0.154208 -0.005984 4.163712 10 1 0 -1.084236 -0.007829 3.613056 11 7 0 -1.465637 -0.014709 6.241563 12 8 0 -1.445088 0.033297 7.451669 13 8 0 -2.461728 -0.003732 5.551644 14 1 0 0.951430 -0.017769 7.388109 15 7 0 3.435652 -0.005022 6.398041 16 8 0 3.335610 -0.048164 7.604720 17 8 0 4.471932 0.077247 5.776840 18 1 0 3.211773 0.010540 3.734405 19 8 0 2.216129 0.005131 1.426368 20 1 0 -1.005294 -0.002681 -0.329977 21 1 0 0.547438 0.891201 -0.352649 22 1 0 0.553548 -0.885875 -0.352897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429484 0.000000 3 C 2.324192 1.334031 0.000000 4 C 3.662980 2.351755 1.492475 0.000000 5 C 4.789884 3.617561 2.468015 1.389778 0.000000 6 C 6.018525 4.734925 3.736325 2.383173 1.380774 7 C 6.379878 4.981653 4.289802 2.798003 2.425771 8 C 5.549098 4.119617 3.769914 2.381851 2.750337 9 C 4.167916 2.738536 2.520486 1.389643 2.410727 10 H 3.780827 2.430006 2.762990 2.159248 3.398021 11 N 6.418197 5.025509 4.977558 3.728115 4.224715 12 O 7.596298 6.189560 6.028692 4.676406 4.899264 13 O 6.084907 4.791895 5.067702 4.081135 4.895734 14 H 7.445673 6.038330 5.370786 3.879059 3.406691 15 N 7.248649 6.052990 4.925639 3.730848 2.459018 16 O 8.292822 7.029155 5.986581 4.677852 3.533448 17 O 7.288343 6.252383 4.997630 4.086029 2.697837 18 H 4.906896 3.970170 2.661250 2.150851 1.082343 19 O 2.611294 2.236206 1.199782 2.377676 2.814773 20 H 1.085547 2.015642 3.206867 4.366985 5.614616 21 H 1.088976 2.070676 2.611537 3.999680 4.980559 22 H 1.088970 2.070768 2.610973 3.997996 4.978820 6 7 8 9 10 6 C 0.000000 7 C 1.381061 0.000000 8 C 2.349954 1.380634 0.000000 9 C 2.753514 2.427922 1.381835 0.000000 10 H 3.834139 3.397593 2.139538 1.080823 0.000000 11 N 3.701121 2.451844 1.474383 2.457109 2.656043 12 O 4.064409 2.686582 2.296017 3.532503 3.855756 13 O 4.645083 3.528970 2.295828 2.692769 2.378155 14 H 2.154943 1.081058 2.154938 3.408710 4.288946 15 N 1.474882 2.452013 3.701105 4.228395 5.309006 16 O 2.295861 2.684730 4.062333 4.901137 5.955674 17 O 2.295910 3.527891 4.644442 4.900029 5.963238 18 H 2.147863 3.402783 3.832658 3.393289 4.297762 19 O 4.193498 5.034046 4.758315 3.621004 3.959063 20 H 6.750055 6.929651 5.935128 4.573577 3.943827 21 H 6.256656 6.735342 6.009131 4.657764 4.381488 22 H 6.253321 6.731562 6.006267 4.655630 4.379736 11 12 13 14 15 11 N 0.000000 12 O 1.211232 0.000000 13 O 1.211737 2.155232 0.000000 14 H 2.675217 2.397905 3.875880 0.000000 15 N 4.903796 4.993319 5.957809 2.674277 0.000000 16 O 4.991121 4.783842 6.150303 2.394193 1.211587 17 O 5.956438 6.149644 6.937789 3.872874 1.211006 18 H 5.307037 5.958602 5.957447 4.296453 2.673074 19 O 6.061509 7.050500 6.237012 6.094451 5.119070 20 H 6.587655 7.794147 6.059263 7.962276 8.061528 21 H 6.953904 8.100219 6.687052 7.804407 7.397082 22 H 6.951471 8.108680 6.688323 7.799685 7.393078 16 17 18 19 20 16 O 0.000000 17 O 2.155945 0.000000 18 H 3.872741 2.400832 0.000000 19 O 6.279181 4.901067 2.513637 0.000000 20 H 9.044608 8.203634 5.856879 3.669110 0.000000 21 H 8.483869 7.323579 4.957646 2.595101 1.791791 22 H 8.471440 7.338598 4.957394 2.593039 1.791799 21 22 21 H 0.000000 22 H 1.777086 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -4.614702 0.018425 0.002275 2 8 0 -3.223151 0.345550 0.001304 3 6 0 -2.407681 -0.710218 0.000745 4 6 0 -0.967322 -0.319266 0.002857 5 6 0 -0.020478 -1.336600 0.002370 6 6 0 1.317673 -0.996228 0.008432 7 6 0 1.758382 0.312624 0.011702 8 6 0 0.786075 1.292808 0.008625 9 6 0 -0.566800 1.011405 0.005397 10 1 0 -1.288516 1.815957 0.005342 11 7 0 1.214858 2.703464 0.009237 12 8 0 2.405654 2.919561 -0.039653 13 8 0 0.343654 3.545570 -0.003697 14 1 0 2.811456 0.556933 0.017454 15 7 0 2.325714 -2.072853 0.011684 16 8 0 3.489617 -1.738921 0.053643 17 8 0 1.918879 -3.210724 -0.067512 18 1 0 -0.330348 -2.373627 -0.002378 19 8 0 -2.788407 -1.847989 0.002326 20 1 0 -5.140174 0.968314 0.003442 21 1 0 -4.859347 -0.561257 -0.886537 22 1 0 -4.857917 -0.562672 0.890548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5900647 0.4123840 0.2431460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1072.3732754123 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.03D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.23D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124365/Gau-29592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000012 0.000002 0.006694 Ang= -0.77 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -869.061951879 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0032 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 -0.000623205 0.000022891 -0.001495927 2 8 0.000495395 0.000118517 0.002689738 3 6 -0.000982157 -0.000403135 -0.003510460 4 6 0.000185392 0.000405366 0.002404844 5 6 0.000394779 -0.000071266 -0.001205338 6 6 -0.000026033 -0.001461816 -0.000295323 7 6 -0.000391770 -0.000514988 0.000294401 8 6 0.000338593 -0.002411417 0.000297652 9 6 0.000203434 -0.000325903 -0.001973040 10 1 0.000077143 -0.000005083 0.000054275 11 7 -0.002210492 0.009716461 0.001067416 12 8 -0.000312170 -0.003551013 -0.001000557 13 8 0.000588064 -0.003422671 0.000932820 14 1 -0.000099575 0.000000896 -0.000446492 15 7 0.001721395 0.006295033 0.001605893 16 8 0.000615864 -0.002058766 -0.001341902 17 8 -0.000726217 -0.002434622 0.000804696 18 1 -0.000234522 -0.000063065 0.000057923 19 8 0.001227665 0.000169890 0.001716812 20 1 0.000122508 0.000005043 -0.000038222 21 1 -0.000182366 -0.000283248 -0.000317690 22 1 -0.000181725 0.000272895 -0.000301518 ------------------------------------------------------------------- Cartesian Forces: Max 0.009716461 RMS 0.001886610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003587558 RMS 0.001158840 Search for a local minimum. Step number 2 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.73D-04 DEPred=-1.31D-03 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4478D-01 Trust test= 6.67D-01 RLast= 1.15D-01 DXMaxT set to 3.45D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00583 0.00616 0.00621 0.00922 0.00987 Eigenvalues --- 0.01245 0.01475 0.01749 0.01800 0.01804 Eigenvalues --- 0.02142 0.02185 0.02212 0.02255 0.02269 Eigenvalues --- 0.02272 0.02439 0.10317 0.10671 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16103 Eigenvalues --- 0.22954 0.23517 0.23596 0.24741 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.27494 0.33124 0.34358 Eigenvalues --- 0.35100 0.35356 0.35552 0.35718 0.36384 Eigenvalues --- 0.36560 0.36739 0.41023 0.42176 0.43135 Eigenvalues --- 0.46471 0.47289 0.47973 0.48588 0.55551 Eigenvalues --- 0.85312 0.95828 0.95958 0.96093 1.00356 RFO step: Lambda=-4.22286348D-03 EMin= 5.82677105D-03 Quartic linear search produced a step of -0.24570. Iteration 1 RMS(Cart)= 0.06749095 RMS(Int)= 0.01160341 Iteration 2 RMS(Cart)= 0.01215272 RMS(Int)= 0.00651843 Iteration 3 RMS(Cart)= 0.00035542 RMS(Int)= 0.00651016 Iteration 4 RMS(Cart)= 0.00001278 RMS(Int)= 0.00651016 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00651016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70133 0.00211 0.00199 -0.01147 -0.00949 2.69185 R2 2.05139 -0.00009 -0.00118 0.00899 0.00781 2.05920 R3 2.05787 -0.00022 -0.00168 0.01263 0.01095 2.06882 R4 2.05786 -0.00022 -0.00169 0.01268 0.01099 2.06885 R5 2.52095 0.00014 0.00441 -0.03437 -0.02996 2.49099 R6 2.82037 0.00123 -0.00427 0.03616 0.03188 2.85225 R7 2.26726 0.00021 0.00389 -0.03037 -0.02648 2.24078 R8 2.62630 -0.00001 0.00290 -0.02279 -0.01987 2.60643 R9 2.62605 -0.00019 0.00408 -0.03234 -0.02824 2.59780 R10 2.60929 0.00079 0.00220 -0.01590 -0.01370 2.59558 R11 2.04533 -0.00023 -0.00244 0.01853 0.01610 2.06143 R12 2.60983 0.00138 0.00254 -0.01755 -0.01503 2.59480 R13 2.78712 0.00194 0.00347 -0.02264 -0.01918 2.76794 R14 2.60902 0.00080 0.00259 -0.01894 -0.01636 2.59266 R15 2.04290 -0.00044 -0.00262 0.01951 0.01689 2.05979 R16 2.61129 0.00113 0.00231 -0.01627 -0.01396 2.59733 R17 2.78618 0.00216 0.00318 -0.01995 -0.01677 2.76941 R18 2.04246 -0.00010 -0.00266 0.02057 0.01791 2.06037 R19 2.28890 -0.00114 0.00338 -0.02748 -0.02410 2.26480 R20 2.28985 -0.00106 0.00340 -0.02757 -0.02417 2.26568 R21 2.28957 -0.00132 0.00341 -0.02786 -0.02445 2.26511 R22 2.28847 -0.00119 0.00340 -0.02767 -0.02427 2.26420 A1 1.84520 -0.00013 -0.00051 0.00298 0.00243 1.84763 A2 1.91767 0.00055 0.00350 -0.02429 -0.02090 1.89676 A3 1.91780 0.00051 0.00346 -0.02418 -0.02084 1.89697 A4 1.93684 -0.00028 -0.00184 0.01257 0.01068 1.94753 A5 1.93686 -0.00027 -0.00184 0.01254 0.01066 1.94753 A6 1.90873 -0.00034 -0.00258 0.01865 0.01587 1.92460 A7 1.99759 0.00340 0.00619 -0.03754 -0.03135 1.96624 A8 1.96343 -0.00183 -0.00466 0.03055 0.02589 1.98932 A9 2.16100 0.00329 0.00406 -0.02137 -0.01731 2.14369 A10 2.15875 -0.00146 0.00060 -0.00917 -0.00857 2.15017 A11 2.05528 0.00011 0.00042 -0.00277 -0.00237 2.05291 A12 2.12821 -0.00105 0.00170 -0.01635 -0.01467 2.11354 A13 2.09970 0.00094 -0.00212 0.01912 0.01703 2.11673 A14 2.07124 -0.00023 0.00168 -0.01396 -0.01227 2.05897 A15 2.10170 0.00005 -0.00072 0.00578 0.00505 2.10675 A16 2.11025 0.00018 -0.00095 0.00818 0.00722 2.11747 A17 2.14467 -0.00057 -0.00136 0.00886 0.00749 2.15216 A18 2.07423 0.00008 0.00043 -0.00316 -0.00272 2.07151 A19 2.06428 0.00049 0.00092 -0.00570 -0.00477 2.05952 A20 2.03543 0.00064 0.00181 -0.01158 -0.00979 2.02564 A21 2.12355 -0.00022 -0.00109 0.00775 0.00667 2.13022 A22 2.12420 -0.00043 -0.00072 0.00383 0.00312 2.12732 A23 2.14708 -0.00074 -0.00186 0.01222 0.01035 2.15743 A24 2.06514 0.00020 0.00097 -0.00694 -0.00597 2.05917 A25 2.07096 0.00054 0.00089 -0.00528 -0.00438 2.06658 A26 2.06825 -0.00004 0.00185 -0.01466 -0.01280 2.05544 A27 2.11805 0.00004 -0.00120 0.00954 0.00833 2.12638 A28 2.09689 0.00001 -0.00064 0.00512 0.00447 2.10136 A29 2.04496 0.00034 0.00009 0.00932 -0.02244 2.02253 A30 2.04409 0.00056 0.00034 0.00805 -0.02347 2.02063 A31 2.19250 -0.00050 -0.00003 0.00765 -0.02732 2.16518 A32 2.04368 0.00048 0.00033 0.00273 -0.01175 2.03193 A33 2.04444 0.00029 0.00025 0.00279 -0.01177 2.03267 A34 2.19440 -0.00061 -0.00042 0.00519 -0.01069 2.18370 D1 3.14082 0.00000 -0.00008 0.00066 0.00058 3.14140 D2 -1.05126 -0.00012 -0.00071 0.00441 0.00358 -1.04769 D3 1.04962 0.00013 0.00057 -0.00311 -0.00242 1.04720 D4 -3.13933 -0.00010 -0.00078 0.00067 -0.00010 -3.13943 D5 -0.00131 0.00010 0.00029 0.00265 0.00294 0.00162 D6 -3.14149 0.00010 0.00079 -0.00081 -0.00001 -3.14150 D7 0.00023 0.00012 0.00057 0.00114 0.00170 0.00193 D8 0.00367 -0.00011 -0.00028 -0.00276 -0.00304 0.00063 D9 -3.13779 -0.00010 -0.00050 -0.00081 -0.00133 -3.13912 D10 -3.13818 -0.00004 0.00015 -0.00227 -0.00211 -3.14029 D11 0.00310 0.00000 0.00033 -0.00211 -0.00178 0.00132 D12 0.00328 -0.00005 0.00037 -0.00419 -0.00382 -0.00054 D13 -3.13862 -0.00001 0.00055 -0.00403 -0.00349 3.14107 D14 3.14046 0.00005 0.00014 0.00045 0.00059 3.14105 D15 -0.00065 -0.00003 0.00011 -0.00180 -0.00169 -0.00233 D16 -0.00100 0.00006 -0.00009 0.00245 0.00237 0.00137 D17 3.14108 -0.00002 -0.00012 0.00020 0.00009 3.14117 D18 -0.00282 0.00009 -0.00020 0.00406 0.00385 0.00103 D19 3.13869 0.00010 -0.00016 0.00421 0.00404 -3.14045 D20 3.13909 0.00005 -0.00038 0.00391 0.00352 -3.14058 D21 -0.00258 0.00006 -0.00034 0.00405 0.00371 0.00112 D22 0.00002 -0.00013 -0.00024 -0.00203 -0.00228 -0.00227 D23 3.14050 0.00001 -0.00016 0.00145 0.00129 -3.14140 D24 -3.14150 -0.00014 -0.00029 -0.00218 -0.00247 3.13922 D25 -0.00101 0.00000 -0.00020 0.00131 0.00110 0.00009 D26 -3.10761 0.00216 0.00984 0.11396 0.12181 -2.98580 D27 0.07089 -0.00241 0.00001 -0.18300 -0.18100 -0.11011 D28 0.03391 0.00217 0.00988 0.11410 0.12199 0.15589 D29 -3.07078 -0.00239 0.00005 -0.18285 -0.18082 3.03159 D30 0.00243 0.00013 0.00053 0.00022 0.00075 0.00318 D31 -3.13950 0.00015 0.00025 0.00283 0.00308 -3.13642 D32 -3.13805 -0.00001 0.00045 -0.00327 -0.00282 -3.14087 D33 0.00320 0.00001 0.00016 -0.00066 -0.00049 0.00271 D34 -0.00195 -0.00010 -0.00037 -0.00048 -0.00084 -0.00279 D35 3.13915 -0.00002 -0.00034 0.00175 0.00141 3.14057 D36 3.13998 -0.00012 -0.00008 -0.00309 -0.00317 3.13680 D37 -0.00210 -0.00004 -0.00006 -0.00087 -0.00092 -0.00303 D38 0.04835 -0.00359 -0.00538 -0.23768 -0.23658 -0.18823 D39 3.13214 0.00348 0.00992 0.20631 0.20976 -2.94128 D40 -3.09356 -0.00357 -0.00566 -0.23518 -0.23437 2.95525 D41 -0.00977 0.00350 0.00964 0.20881 0.21197 0.20220 Item Value Threshold Converged? Maximum Force 0.003588 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.294889 0.001800 NO RMS Displacement 0.073156 0.001200 NO Predicted change in Energy=-2.626397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065520 -0.011670 0.004512 2 8 0 -0.044264 0.008251 1.424600 3 6 0 1.129410 0.009428 2.024665 4 6 0 1.047835 0.027384 3.531700 5 6 0 2.233520 0.029830 4.236334 6 6 0 2.167587 0.044552 5.608196 7 6 0 0.985187 0.055674 6.306220 8 6 0 -0.160432 0.054105 5.551316 9 6 0 -0.165960 0.038633 4.176966 10 1 0 -1.108569 0.037203 3.629019 11 7 0 -1.446632 0.072406 6.253506 12 8 0 -1.399598 -0.114402 7.436403 13 8 0 -2.412795 -0.144281 5.577453 14 1 0 0.956752 0.067473 7.395781 15 7 0 3.417266 0.048823 6.372216 16 8 0 3.318667 -0.104906 7.556868 17 8 0 4.428546 -0.078802 5.742440 18 1 0 3.191537 0.020336 3.714712 19 8 0 2.155288 -0.003110 1.430138 20 1 0 -0.956582 -0.010929 -0.373254 21 1 0 0.614443 0.879233 -0.317203 22 1 0 0.604208 -0.917126 -0.293013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424465 0.000000 3 C 2.283271 1.318177 0.000000 4 C 3.661629 2.373377 1.509348 0.000000 5 C 4.755026 3.618649 2.472035 1.379263 0.000000 6 C 5.985242 4.732449 3.731050 2.359232 1.373524 7 C 6.368818 4.989211 4.284233 2.775371 2.417319 8 C 5.551794 4.128605 3.755390 2.353608 2.731442 9 C 4.179173 2.755223 2.512217 1.374698 2.400231 10 H 3.810240 2.448070 2.753774 2.158621 3.396829 11 N 6.429899 5.028825 4.952075 3.692238 4.196941 12 O 7.575627 6.163907 5.974790 4.610503 4.843634 13 O 6.100599 4.783241 5.019277 4.023747 4.839128 14 H 7.445228 6.054795 5.374204 3.865363 3.407882 15 N 7.196216 6.038439 4.912946 3.699080 2.442049 16 O 8.223730 6.994771 5.950730 4.623435 3.495946 17 O 7.208628 6.217504 4.971311 4.040774 2.664262 18 H 4.851659 3.964237 2.666223 2.151512 1.090861 19 O 2.529746 2.199589 1.185768 2.375699 2.807480 20 H 1.089679 2.016178 3.178332 4.389513 5.605954 21 H 1.094771 2.055816 2.550705 3.965795 4.906893 22 H 1.094787 2.055976 2.550681 3.964510 4.905749 6 7 8 9 10 6 C 0.000000 7 C 1.373110 0.000000 8 C 2.328733 1.371979 0.000000 9 C 2.737498 2.420569 1.374448 0.000000 10 H 3.827583 3.398758 2.143473 1.090302 0.000000 11 N 3.671482 2.432448 1.465509 2.439934 2.646404 12 O 4.011536 2.644511 2.262184 3.488439 3.821498 13 O 4.584376 3.481001 2.261234 2.653882 2.351666 14 H 2.159192 1.089996 2.156463 3.409118 4.295924 15 N 1.464733 2.432983 3.670671 4.202230 5.292301 16 O 2.268181 2.652364 4.018912 4.856641 5.920186 17 O 2.268298 3.491798 4.594879 4.855306 5.927871 18 H 2.152752 3.403696 3.822297 3.389219 4.300993 19 O 4.178348 5.014855 4.727573 3.596527 3.935666 20 H 6.748426 6.956312 5.978179 4.618663 4.005448 21 H 6.182175 6.684716 5.976687 4.638232 4.387534 22 H 6.180069 6.681419 5.973621 4.635445 4.384825 11 12 13 14 15 11 N 0.000000 12 O 1.198480 0.000000 13 O 1.198946 2.117347 0.000000 14 H 2.661029 2.363708 3.834711 0.000000 15 N 4.865404 4.935718 5.887151 2.664988 0.000000 16 O 4.943508 4.719812 6.063769 2.373669 1.198646 17 O 5.899303 6.069435 6.843644 3.848154 1.198163 18 H 5.287798 5.911655 5.908083 4.306595 2.667226 19 O 6.020333 6.980317 6.171510 6.085259 5.100924 20 H 6.645377 7.822897 6.127745 8.001557 8.039620 21 H 6.933485 8.072303 6.705126 7.763134 7.300255 22 H 6.931236 8.025178 6.645448 7.759593 7.298742 16 17 18 19 20 16 O 0.000000 17 O 2.127125 0.000000 18 H 3.846298 2.377331 0.000000 19 O 6.237037 4.875385 2.508713 0.000000 20 H 9.009629 8.148983 5.824031 3.596668 0.000000 21 H 8.383456 7.223883 4.861631 2.491171 1.806558 22 H 8.345575 7.194098 4.861581 2.492093 1.806571 21 22 21 H 0.000000 22 H 1.796551 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -4.597891 0.027277 0.030814 2 8 0 -3.222716 0.397504 0.000383 3 6 0 -2.416072 -0.645048 -0.000352 4 6 0 -0.950224 -0.286466 -0.029321 5 6 0 -0.038603 -1.321505 -0.032019 6 6 0 1.297315 -1.003258 -0.056733 7 6 0 1.764678 0.287698 -0.077538 8 6 0 0.811055 1.274067 -0.075200 9 6 0 -0.540513 1.025594 -0.050004 10 1 0 -1.253226 1.850698 -0.048461 11 7 0 1.263281 2.667767 -0.103628 12 8 0 2.435630 2.841128 0.074973 13 8 0 0.421658 3.493473 0.113979 14 1 0 2.830115 0.516938 -0.097177 15 7 0 2.279115 -2.090222 -0.061421 16 8 0 3.426063 -1.773587 0.083507 17 8 0 1.847918 -3.199786 0.074714 18 1 0 -0.374092 -2.359356 -0.014992 19 8 0 -2.810646 -1.763048 0.020508 20 1 0 -5.158067 0.961943 0.028662 21 1 0 -4.818146 -0.576310 -0.855580 22 1 0 -4.785074 -0.552360 0.940507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6037283 0.4155778 0.2467672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1080.7070314241 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.02D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 5.62D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124365/Gau-29592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000004 -0.000025 0.007644 Ang= -0.88 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -869.043826367 A.U. after 17 cycles NFock= 17 Conv=0.40D-08 -V/T= 2.0026 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 -0.002381894 0.000033409 -0.006079836 2 8 -0.013672705 0.000142943 0.003752105 3 6 -0.007815342 -0.000014847 0.021038481 4 6 0.000261517 -0.002105143 -0.021707948 5 6 0.010365383 0.001236416 -0.005236553 6 6 0.001638960 0.011453495 -0.000181721 7 6 -0.000898959 0.002917391 0.010120379 8 6 -0.000598173 0.017748927 0.000249671 9 6 -0.012234773 0.001935828 -0.004213496 10 1 0.006025721 0.000173338 0.003147408 11 7 0.013334763 -0.060685837 -0.006255739 12 8 -0.001359236 0.020648767 0.030863200 13 8 -0.027180801 0.019990446 -0.016104346 14 1 0.000312959 0.000230400 -0.007177626 15 7 -0.010057700 -0.041808281 -0.007308505 16 8 -0.000182967 0.013758746 0.026301780 17 8 0.023021219 0.014341533 -0.011732376 18 1 -0.005667266 0.000231530 0.003021981 19 8 0.028716869 -0.000119397 -0.008367257 20 1 0.003069234 -0.000025166 0.000365068 21 1 -0.002374686 -0.004703751 -0.002211518 22 1 -0.002322125 0.004619256 -0.002283152 ------------------------------------------------------------------- Cartesian Forces: Max 0.060685837 RMS 0.014320470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029036267 RMS 0.010305513 Search for a local minimum. Step number 3 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.81D-02 DEPred=-2.63D-03 R=-6.90D+00 Trust test=-6.90D+00 RLast= 5.58D-01 DXMaxT set to 1.72D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89912. Iteration 1 RMS(Cart)= 0.06500547 RMS(Int)= 0.00727810 Iteration 2 RMS(Cart)= 0.00820459 RMS(Int)= 0.00058041 Iteration 3 RMS(Cart)= 0.00007483 RMS(Int)= 0.00057624 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00057624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69185 0.00986 0.00853 0.00000 0.00853 2.70038 R2 2.05920 -0.00299 -0.00702 0.00000 -0.00702 2.05217 R3 2.06882 -0.00438 -0.00985 0.00000 -0.00985 2.05897 R4 2.06885 -0.00435 -0.00988 0.00000 -0.00988 2.05896 R5 2.49099 0.01873 0.02694 0.00000 0.02694 2.51793 R6 2.85225 -0.00604 -0.02867 0.00000 -0.02867 2.82359 R7 2.24078 0.02904 0.02381 0.00000 0.02381 2.26459 R8 2.60643 0.00938 0.01787 0.00000 0.01786 2.62429 R9 2.59780 0.01337 0.02539 0.00000 0.02539 2.62319 R10 2.59558 0.00869 0.01232 0.00000 0.01232 2.60790 R11 2.06143 -0.00642 -0.01447 0.00000 -0.01447 2.04696 R12 2.59480 0.01137 0.01351 0.00000 0.01351 2.60831 R13 2.76794 0.01466 0.01724 0.00000 0.01724 2.78519 R14 2.59266 0.01032 0.01471 0.00000 0.01471 2.60737 R15 2.05979 -0.00718 -0.01519 0.00000 -0.01519 2.04461 R16 2.59733 0.00993 0.01255 0.00000 0.01255 2.60988 R17 2.76941 0.01716 0.01508 0.00000 0.01508 2.78449 R18 2.06037 -0.00679 -0.01611 0.00000 -0.01611 2.04427 R19 2.26480 0.02720 0.02167 0.00000 0.02167 2.28647 R20 2.26568 0.02736 0.02173 0.00000 0.02173 2.28741 R21 2.26511 0.02424 0.02199 0.00000 0.02199 2.28710 R22 2.26420 0.02408 0.02182 0.00000 0.02182 2.28602 A1 1.84763 -0.00074 -0.00218 0.00000 -0.00218 1.84545 A2 1.89676 0.00486 0.01880 0.00000 0.01881 1.91557 A3 1.89697 0.00471 0.01873 0.00000 0.01875 1.91571 A4 1.94753 -0.00234 -0.00960 0.00000 -0.00960 1.93792 A5 1.94753 -0.00235 -0.00959 0.00000 -0.00958 1.93794 A6 1.92460 -0.00354 -0.01427 0.00000 -0.01425 1.91035 A7 1.96624 0.01894 0.02819 0.00000 0.02819 1.99443 A8 1.98932 -0.01117 -0.02328 0.00000 -0.02328 1.96605 A9 2.14369 0.01360 0.01556 0.00000 0.01556 2.15925 A10 2.15017 -0.00243 0.00771 0.00000 0.00771 2.15788 A11 2.05291 0.00034 0.00213 0.00000 0.00213 2.05504 A12 2.11354 0.00151 0.01319 0.00000 0.01319 2.12673 A13 2.11673 -0.00185 -0.01531 0.00000 -0.01532 2.10142 A14 2.05897 0.00214 0.01103 0.00000 0.01103 2.07000 A15 2.10675 -0.00114 -0.00454 0.00000 -0.00454 2.10221 A16 2.11747 -0.00101 -0.00649 0.00000 -0.00649 2.11098 A17 2.15216 -0.00294 -0.00673 0.00000 -0.00673 2.14542 A18 2.07151 0.00098 0.00244 0.00000 0.00244 2.07396 A19 2.05952 0.00196 0.00429 0.00000 0.00429 2.06380 A20 2.02564 0.00468 0.00881 0.00000 0.00881 2.03445 A21 2.13022 -0.00248 -0.00600 0.00000 -0.00600 2.12423 A22 2.12732 -0.00220 -0.00281 0.00000 -0.00281 2.12451 A23 2.15743 -0.00476 -0.00930 0.00000 -0.00930 2.14813 A24 2.05917 0.00231 0.00537 0.00000 0.00536 2.06454 A25 2.06658 0.00245 0.00394 0.00000 0.00394 2.07052 A26 2.05544 0.00273 0.01151 0.00000 0.01151 2.06695 A27 2.12638 -0.00167 -0.00749 0.00000 -0.00749 2.11889 A28 2.10136 -0.00105 -0.00402 0.00000 -0.00402 2.09734 A29 2.02253 0.01049 0.02017 0.00000 0.02315 2.04568 A30 2.02063 0.01082 0.02110 0.00000 0.02408 2.04470 A31 2.16518 -0.00053 0.02457 0.00000 0.02755 2.19272 A32 2.03193 0.00553 0.01056 0.00000 0.01193 2.04386 A33 2.03267 0.00554 0.01058 0.00000 0.01195 2.04462 A34 2.18370 -0.00169 0.00961 0.00000 0.01098 2.19468 D1 3.14140 -0.00002 -0.00052 0.00000 -0.00052 3.14088 D2 -1.04769 -0.00065 -0.00322 0.00000 -0.00320 -1.05089 D3 1.04720 0.00069 0.00218 0.00000 0.00216 1.04936 D4 -3.13943 -0.00001 0.00009 0.00000 0.00009 -3.13934 D5 0.00162 0.00009 -0.00264 0.00000 -0.00264 -0.00102 D6 -3.14150 0.00005 0.00001 0.00000 0.00001 -3.14149 D7 0.00193 0.00000 -0.00153 0.00000 -0.00153 0.00040 D8 0.00063 -0.00006 0.00273 0.00000 0.00273 0.00336 D9 -3.13912 -0.00010 0.00119 0.00000 0.00119 -3.13793 D10 -3.14029 0.00025 0.00189 0.00000 0.00189 -3.13840 D11 0.00132 -0.00012 0.00160 0.00000 0.00160 0.00292 D12 -0.00054 0.00029 0.00344 0.00000 0.00344 0.00290 D13 3.14107 -0.00007 0.00314 0.00000 0.00314 -3.13897 D14 3.14105 -0.00036 -0.00053 0.00000 -0.00053 3.14052 D15 -0.00233 0.00021 0.00152 0.00000 0.00152 -0.00082 D16 0.00137 -0.00041 -0.00213 0.00000 -0.00213 -0.00076 D17 3.14117 0.00016 -0.00008 0.00000 -0.00008 3.14109 D18 0.00103 -0.00055 -0.00346 0.00000 -0.00346 -0.00243 D19 -3.14045 -0.00067 -0.00363 0.00000 -0.00363 3.13910 D20 -3.14058 -0.00019 -0.00316 0.00000 -0.00316 3.13944 D21 0.00112 -0.00030 -0.00334 0.00000 -0.00333 -0.00221 D22 -0.00227 0.00088 0.00205 0.00000 0.00205 -0.00021 D23 -3.14140 -0.00001 -0.00116 0.00000 -0.00116 3.14063 D24 3.13922 0.00099 0.00222 0.00000 0.00222 3.14144 D25 0.00009 0.00010 -0.00099 0.00000 -0.00099 -0.00090 D26 -2.98580 -0.01724 -0.10952 0.00000 -0.10952 -3.09532 D27 -0.11011 0.01735 0.16274 0.00000 0.16274 0.05263 D28 0.15589 -0.01735 -0.10968 0.00000 -0.10969 0.04621 D29 3.03159 0.01724 0.16258 0.00000 0.16258 -3.08902 D30 0.00318 -0.00102 -0.00068 0.00000 -0.00067 0.00251 D31 -3.13642 -0.00121 -0.00277 0.00000 -0.00277 -3.13919 D32 -3.14087 -0.00013 0.00254 0.00000 0.00254 -3.13834 D33 0.00271 -0.00032 0.00044 0.00000 0.00044 0.00315 D34 -0.00279 0.00081 0.00075 0.00000 0.00075 -0.00204 D35 3.14057 0.00024 -0.00127 0.00000 -0.00127 3.13930 D36 3.13680 0.00100 0.00285 0.00000 0.00285 3.13966 D37 -0.00303 0.00043 0.00083 0.00000 0.00083 -0.00219 D38 -0.18823 0.02551 0.21271 0.00000 0.21273 0.02450 D39 -2.94128 -0.02549 -0.18860 0.00000 -0.18862 -3.12990 D40 2.95525 0.02534 0.21073 0.00000 0.21075 -3.11719 D41 0.20220 -0.02566 -0.19059 0.00000 -0.19060 0.01160 Item Value Threshold Converged? Maximum Force 0.029036 0.000450 NO RMS Force 0.010306 0.000300 NO Maximum Displacement 0.265103 0.001800 NO RMS Displacement 0.065954 0.001200 NO Predicted change in Energy=-8.695729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032764 -0.000420 0.000006 2 8 0 -0.022414 0.001322 1.427917 3 6 0 1.170177 0.004212 2.022134 4 6 0 1.070145 0.002853 3.512958 5 6 0 2.253150 0.005740 4.240297 6 6 0 2.181377 0.000670 5.618463 7 6 0 0.985349 -0.004338 6.307381 8 6 0 -0.165315 -0.003811 5.545992 9 6 0 -0.155343 -0.001507 4.164939 10 1 0 -1.086638 -0.003338 3.614547 11 7 0 -1.463683 -0.005937 6.242701 12 8 0 -1.442537 0.018329 7.452218 13 8 0 -2.459655 -0.018024 5.554898 14 1 0 0.951996 -0.009155 7.388816 15 7 0 3.433857 0.000487 6.395350 16 8 0 3.335281 -0.053851 7.600386 17 8 0 4.469422 0.061485 5.773030 18 1 0 3.209830 0.011587 3.732303 19 8 0 2.210092 0.004283 1.426598 20 1 0 -1.000342 -0.003438 -0.334658 21 1 0 0.554458 0.890006 -0.349450 22 1 0 0.558961 -0.889050 -0.347251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428978 0.000000 3 C 2.320071 1.332432 0.000000 4 C 3.662923 2.353950 1.494178 0.000000 5 C 4.786463 3.617692 2.468417 1.388716 0.000000 6 C 6.015281 4.734698 3.735790 2.380755 1.380043 7 C 6.378904 4.982448 4.289240 2.795718 2.424924 8 C 5.549523 4.120556 3.768445 2.378998 2.748437 9 C 4.169179 2.740249 2.519653 1.388135 2.409683 10 H 3.783910 2.431860 2.762074 2.159183 3.397916 11 N 6.419550 5.025878 4.974989 3.724494 4.221920 12 O 7.596863 6.189446 6.025969 4.672428 4.896397 13 O 6.088455 4.792962 5.065235 4.077922 4.892778 14 H 7.445776 6.040024 5.371132 3.877677 3.406815 15 N 7.243470 6.051545 4.924356 3.727643 2.457305 16 O 8.287053 7.026844 5.983974 4.673449 3.530546 17 O 7.281180 6.249817 4.995750 4.082456 2.695225 18 H 4.901422 3.969597 2.661751 2.150916 1.083202 19 O 2.603065 2.232508 1.198368 2.377474 2.814029 20 H 1.085963 2.015698 3.204010 4.369337 5.613868 21 H 1.089561 2.069196 2.605408 3.996395 4.973255 22 H 1.089557 2.069295 2.604896 3.994749 4.971572 6 7 8 9 10 6 C 0.000000 7 C 1.380259 0.000000 8 C 2.347815 1.379762 0.000000 9 C 2.751908 2.427188 1.381090 0.000000 10 H 3.833487 3.397718 2.139933 1.081779 0.000000 11 N 3.698132 2.449886 1.473488 2.455375 2.655064 12 O 4.061493 2.684361 2.294665 3.530363 3.854200 13 O 4.641505 3.526255 2.294402 2.691118 2.377047 14 H 2.155370 1.081960 2.155090 3.408759 4.289658 15 N 1.473858 2.450092 3.698035 4.225765 5.307330 16 O 2.294011 2.682628 4.059214 4.897907 5.953389 17 O 2.294066 3.525426 4.640754 4.896772 5.960961 18 H 2.148356 3.402880 3.831619 3.392894 4.298107 19 O 4.191965 5.032108 4.755211 3.618540 3.956717 20 H 6.750038 6.932508 5.939639 4.578254 3.950148 21 H 6.249302 6.730447 6.006098 4.655999 4.382297 22 H 6.246086 6.726712 6.003211 4.653797 4.380449 11 12 13 14 15 11 N 0.000000 12 O 1.209946 0.000000 13 O 1.210446 2.153062 0.000000 14 H 2.673779 2.395530 3.873332 0.000000 15 N 4.899922 4.989639 5.953166 2.673331 0.000000 16 O 4.987551 4.780660 6.145453 2.393075 1.210282 17 O 5.952048 6.145958 6.932966 3.871439 1.209710 18 H 5.305103 5.956704 5.955316 4.297479 2.672476 19 O 6.057357 7.046275 6.232969 6.093523 5.117237 20 H 6.593660 7.799453 6.067675 7.966412 8.059476 21 H 6.952126 8.100237 6.691093 7.800467 7.387456 22 H 6.949708 8.103151 6.686262 7.795859 7.383696 16 17 18 19 20 16 O 0.000000 17 O 2.153789 0.000000 18 H 3.870670 2.398672 0.000000 19 O 6.275754 4.898910 2.513127 0.000000 20 H 9.042406 8.199170 5.853712 3.661826 0.000000 21 H 8.474889 7.314243 4.948063 2.584565 1.793283 22 H 8.459932 7.324825 4.947829 2.582793 1.793291 21 22 21 H 0.000000 22 H 1.779063 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -4.613346 0.019980 0.005118 2 8 0 -3.223297 0.351229 0.001208 3 6 0 -2.408923 -0.703365 0.000672 4 6 0 -0.965859 -0.315895 -0.000346 5 6 0 -0.022753 -1.335249 -0.001094 6 6 0 1.315281 -0.997355 0.001835 7 6 0 1.758977 0.309646 0.002665 8 6 0 0.788743 1.290656 0.000133 9 6 0 -0.564116 1.012834 -0.000190 10 1 0 -1.284788 1.819604 -0.000075 11 7 0 1.220217 2.699553 -0.002204 12 8 0 2.410819 2.913479 -0.028124 13 8 0 0.352203 3.543131 0.008189 14 1 0 2.813379 0.552261 0.005863 15 7 0 2.320479 -2.075237 0.004273 16 8 0 3.483516 -1.744508 0.056642 17 8 0 1.910923 -3.212064 -0.053071 18 1 0 -0.335420 -2.372342 -0.003661 19 8 0 -2.791306 -1.839083 0.004228 20 1 0 -5.142151 0.968496 0.005842 21 1 0 -4.855679 -0.562198 -0.883412 22 1 0 -4.851104 -0.561027 0.895644 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5909352 0.4126601 0.2433811 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1073.0409714549 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.02D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.15D-07 NBFU= 467 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124365/Gau-29592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000004 0.000882 Ang= 0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000012 0.000019 -0.006763 Ang= 0.77 deg. 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(RM062X) = -869.062169821 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0031 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 -0.000768456 0.000023286 -0.001936189 2 8 -0.000838728 0.000110218 0.002857942 3 6 -0.001653114 -0.000394396 -0.001142329 4 6 0.000174782 0.000176017 -0.000057007 5 6 0.001387943 0.000080411 -0.001600205 6 6 0.000337390 -0.000254379 -0.000056227 7 6 -0.000454361 -0.000169563 0.001313662 8 6 -0.000292160 -0.000542851 0.000599242 9 6 -0.001016031 -0.000091110 -0.002233621 10 1 0.000661756 0.000012162 0.000375905 11 7 -0.001438904 0.002104313 0.000788640 12 8 -0.000187052 -0.000789453 0.000956080 13 8 -0.001006807 -0.000738558 -0.000336336 14 1 -0.000062988 0.000028463 -0.001113666 15 7 0.001093423 0.001139148 0.000799141 16 8 0.000378216 -0.000330910 0.000836941 17 8 0.001009017 -0.000480093 -0.000165652 18 1 -0.000788055 -0.000042780 0.000354886 19 8 0.003858666 0.000168467 0.000735887 20 1 0.000427147 0.000004494 -0.000010874 21 1 -0.000409672 -0.000735013 -0.000490631 22 1 -0.000412012 0.000722127 -0.000475587 ------------------------------------------------------------------- Cartesian Forces: Max 0.003858666 RMS 0.001005240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004814072 RMS 0.001138693 Search for a local minimum. Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00600 0.00608 0.00617 0.00987 0.01245 Eigenvalues --- 0.01472 0.01750 0.01800 0.01805 0.02142 Eigenvalues --- 0.02185 0.02211 0.02254 0.02267 0.02269 Eigenvalues --- 0.02439 0.10337 0.10678 0.12209 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16142 Eigenvalues --- 0.22943 0.23518 0.23599 0.24736 0.24982 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25013 0.27361 0.33356 0.34367 Eigenvalues --- 0.35025 0.35356 0.35540 0.35726 0.36406 Eigenvalues --- 0.36570 0.37105 0.40950 0.42371 0.43132 Eigenvalues --- 0.46501 0.47600 0.47971 0.50045 0.56693 Eigenvalues --- 0.88297 0.95827 0.95957 0.96099 1.01259 RFO step: Lambda=-3.28643129D-04 EMin= 5.99608036D-03 Quartic linear search produced a step of 0.00808. Iteration 1 RMS(Cart)= 0.01642126 RMS(Int)= 0.00012092 Iteration 2 RMS(Cart)= 0.00020123 RMS(Int)= 0.00001877 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70038 0.00285 -0.00001 0.00542 0.00542 2.70579 R2 2.05217 -0.00039 0.00001 -0.00072 -0.00071 2.05146 R3 2.05897 -0.00065 0.00001 -0.00123 -0.00122 2.05775 R4 2.05896 -0.00064 0.00001 -0.00121 -0.00120 2.05776 R5 2.51793 0.00186 -0.00002 0.00207 0.00204 2.51997 R6 2.82359 0.00046 0.00003 0.00179 0.00182 2.82540 R7 2.26459 0.00298 -0.00002 0.00186 0.00183 2.26642 R8 2.62429 0.00093 -0.00002 0.00116 0.00114 2.62544 R9 2.62319 0.00111 -0.00002 0.00135 0.00133 2.62452 R10 2.60790 0.00160 -0.00001 0.00236 0.00235 2.61026 R11 2.04696 -0.00086 0.00001 -0.00155 -0.00154 2.04542 R12 2.60831 0.00235 -0.00001 0.00365 0.00363 2.61195 R13 2.78519 0.00289 -0.00002 0.00643 0.00641 2.79160 R14 2.60737 0.00171 -0.00001 0.00256 0.00255 2.60992 R15 2.04461 -0.00111 0.00001 -0.00207 -0.00205 2.04256 R16 2.60988 0.00201 -0.00001 0.00306 0.00305 2.61293 R17 2.78449 0.00298 -0.00001 0.00678 0.00677 2.79126 R18 2.04427 -0.00076 0.00001 -0.00129 -0.00128 2.04299 R19 2.28647 0.00094 -0.00002 0.00043 0.00041 2.28687 R20 2.28741 0.00102 -0.00002 0.00049 0.00047 2.28788 R21 2.28710 0.00081 -0.00002 0.00026 0.00024 2.28735 R22 2.28602 0.00093 -0.00002 0.00036 0.00034 2.28636 A1 1.84545 -0.00019 0.00000 -0.00123 -0.00123 1.84422 A2 1.91557 0.00096 -0.00002 0.00450 0.00447 1.92004 A3 1.91571 0.00092 -0.00002 0.00430 0.00427 1.91999 A4 1.93792 -0.00048 0.00001 -0.00248 -0.00247 1.93545 A5 1.93794 -0.00048 0.00001 -0.00248 -0.00247 1.93548 A6 1.91035 -0.00067 0.00001 -0.00233 -0.00233 1.90802 A7 1.99443 0.00481 -0.00003 0.01475 0.01472 2.00915 A8 1.96605 -0.00276 0.00002 -0.00820 -0.00819 1.95785 A9 2.15925 0.00427 -0.00001 0.01321 0.01318 2.17243 A10 2.15788 -0.00151 -0.00001 -0.00498 -0.00501 2.15287 A11 2.05504 0.00016 0.00000 0.00056 0.00056 2.05560 A12 2.12673 -0.00080 -0.00001 -0.00267 -0.00268 2.12405 A13 2.10142 0.00064 0.00001 0.00211 0.00212 2.10354 A14 2.07000 0.00002 -0.00001 -0.00041 -0.00042 2.06958 A15 2.10221 -0.00007 0.00000 -0.00014 -0.00014 2.10207 A16 2.11098 0.00006 0.00001 0.00055 0.00056 2.11153 A17 2.14542 -0.00080 0.00001 -0.00236 -0.00235 2.14308 A18 2.07396 0.00017 0.00000 0.00051 0.00051 2.07446 A19 2.06380 0.00062 0.00000 0.00185 0.00184 2.06565 A20 2.03445 0.00100 -0.00001 0.00355 0.00354 2.03799 A21 2.12423 -0.00041 0.00001 -0.00131 -0.00130 2.12292 A22 2.12451 -0.00059 0.00000 -0.00224 -0.00224 2.12228 A23 2.14813 -0.00108 0.00001 -0.00324 -0.00323 2.14490 A24 2.06454 0.00038 0.00000 0.00111 0.00110 2.06564 A25 2.07052 0.00070 0.00000 0.00213 0.00213 2.07264 A26 2.06695 0.00022 -0.00001 0.00035 0.00034 2.06729 A27 2.11889 -0.00012 0.00001 -0.00018 -0.00017 2.11872 A28 2.09734 -0.00010 0.00000 -0.00017 -0.00017 2.09717 A29 2.04568 0.00009 0.00001 0.00063 0.00054 2.04622 A30 2.04470 0.00031 0.00000 0.00126 0.00117 2.04587 A31 2.19272 -0.00038 0.00000 -0.00159 -0.00168 2.19104 A32 2.04386 0.00039 0.00000 0.00129 0.00127 2.04513 A33 2.04462 0.00025 0.00000 0.00086 0.00084 2.04546 A34 2.19468 -0.00063 0.00000 -0.00220 -0.00222 2.19247 D1 3.14088 0.00000 0.00000 0.00024 0.00024 3.14112 D2 -1.05089 -0.00017 0.00000 -0.00102 -0.00103 -1.05192 D3 1.04936 0.00018 0.00000 0.00161 0.00162 1.05098 D4 -3.13934 -0.00010 0.00000 -0.00510 -0.00514 3.13870 D5 -0.00102 0.00010 0.00000 0.00516 0.00520 0.00419 D6 -3.14149 0.00010 0.00000 0.00484 0.00482 -3.13668 D7 0.00040 0.00011 0.00000 0.00503 0.00501 0.00542 D8 0.00336 -0.00011 0.00000 -0.00545 -0.00543 -0.00207 D9 -3.13793 -0.00010 0.00000 -0.00525 -0.00523 3.14002 D10 -3.13840 -0.00002 0.00000 -0.00045 -0.00045 -3.13885 D11 0.00292 -0.00001 0.00000 -0.00059 -0.00059 0.00233 D12 0.00290 -0.00002 0.00000 -0.00064 -0.00064 0.00225 D13 -3.13897 -0.00002 0.00000 -0.00078 -0.00078 -3.13976 D14 3.14052 0.00001 0.00000 -0.00005 -0.00005 3.14047 D15 -0.00082 -0.00001 0.00000 -0.00008 -0.00008 -0.00090 D16 -0.00076 0.00001 0.00000 0.00015 0.00015 -0.00061 D17 3.14109 0.00000 0.00000 0.00012 0.00012 3.14121 D18 -0.00243 0.00003 0.00000 0.00055 0.00056 -0.00187 D19 3.13910 0.00002 0.00000 0.00034 0.00034 3.13945 D20 3.13944 0.00002 0.00000 0.00069 0.00070 3.14014 D21 -0.00221 0.00002 0.00000 0.00048 0.00049 -0.00172 D22 -0.00021 -0.00002 0.00000 0.00004 0.00004 -0.00018 D23 3.14063 0.00001 0.00000 0.00022 0.00022 3.14085 D24 3.14144 -0.00002 0.00000 0.00025 0.00025 -3.14150 D25 -0.00090 0.00001 0.00000 0.00043 0.00043 -0.00047 D26 -3.09532 0.00031 0.00010 -0.02035 -0.02025 -3.11557 D27 0.05263 -0.00053 -0.00015 -0.01065 -0.01080 0.04183 D28 0.04621 0.00031 0.00010 -0.02055 -0.02045 0.02576 D29 -3.08902 -0.00053 -0.00015 -0.01086 -0.01100 -3.10002 D30 0.00251 0.00001 0.00000 -0.00057 -0.00057 0.00194 D31 -3.13919 0.00001 0.00000 -0.00056 -0.00056 -3.13975 D32 -3.13834 -0.00002 0.00000 -0.00075 -0.00076 -3.13909 D33 0.00315 -0.00001 0.00000 -0.00075 -0.00075 0.00241 D34 -0.00204 -0.00001 0.00000 0.00048 0.00048 -0.00156 D35 3.13930 0.00001 0.00000 0.00051 0.00052 3.13981 D36 3.13966 -0.00001 0.00000 0.00048 0.00047 3.14013 D37 -0.00219 0.00000 0.00000 0.00051 0.00051 -0.00169 D38 0.02450 -0.00082 -0.00019 -0.01753 -0.01772 0.00679 D39 -3.12990 0.00074 0.00017 0.00596 0.00613 -3.12377 D40 -3.11719 -0.00082 -0.00019 -0.01752 -0.01771 -3.13490 D41 0.01160 0.00075 0.00017 0.00596 0.00613 0.01773 Item Value Threshold Converged? Maximum Force 0.004814 0.000450 NO RMS Force 0.001139 0.000300 NO Maximum Displacement 0.055949 0.001800 NO RMS Displacement 0.016468 0.001200 NO Predicted change in Energy=-1.648446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015967 0.003145 0.000822 2 8 0 -0.010449 0.000819 1.432420 3 6 0 1.186334 -0.002378 2.020602 4 6 0 1.082150 -0.000657 3.512106 5 6 0 2.263267 0.002374 4.243656 6 6 0 2.186293 0.000668 5.622797 7 6 0 0.984430 -0.001748 6.305400 8 6 0 -0.165426 -0.002196 5.540353 9 6 0 -0.147479 -0.002603 4.157766 10 1 0 -1.075105 -0.004611 3.602527 11 7 0 -1.469480 -0.002363 6.234023 12 8 0 -1.453219 0.005206 7.444052 13 8 0 -2.463916 -0.021941 5.543737 14 1 0 0.945959 -0.003736 7.385588 15 7 0 3.438355 0.001095 6.406771 16 8 0 3.335714 -0.028451 7.612461 17 8 0 4.477584 0.047947 5.788995 18 1 0 3.220835 0.005599 3.739059 19 8 0 2.231670 0.000797 1.432660 20 1 0 -1.023708 0.005097 -0.311548 21 1 0 0.531804 0.891295 -0.360899 22 1 0 0.529355 -0.885253 -0.363773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431844 0.000000 3 C 2.334374 1.333513 0.000000 4 C 3.669588 2.349227 1.495139 0.000000 5 C 4.801250 3.615638 2.470178 1.389321 0.000000 6 C 6.026353 4.731272 3.738414 2.382048 1.381288 7 C 6.378531 4.973502 4.289552 2.795004 2.426155 8 C 5.542503 4.110857 3.770398 2.381226 2.753179 9 C 4.160160 2.728790 2.519231 1.388836 2.412281 10 H 3.763347 2.417206 2.759818 2.159152 3.399385 11 N 6.407760 5.018384 4.980589 3.730905 4.230246 12 O 7.586843 6.182340 6.031675 4.678497 4.904571 13 O 6.072426 4.787791 5.073183 4.086877 4.902761 14 H 7.443097 6.029506 5.370368 3.875877 3.406915 15 N 7.262846 6.052968 4.930526 3.732398 2.461686 16 O 8.304142 7.027842 5.990776 4.678914 3.535525 17 O 7.308282 6.254950 5.003563 4.088467 2.700620 18 H 4.923983 3.970114 2.663148 2.150703 1.082389 19 O 2.638088 2.242119 1.199339 2.376024 2.811174 20 H 1.085588 2.016963 3.212984 4.365203 5.617304 21 H 1.088917 2.074362 2.626520 4.012309 4.999008 22 H 1.088920 2.074324 2.626087 4.013792 5.002273 6 7 8 9 10 6 C 0.000000 7 C 1.382182 0.000000 8 C 2.353166 1.381111 0.000000 9 C 2.755507 2.427664 1.382704 0.000000 10 H 3.836435 3.398119 2.140722 1.081103 0.000000 11 N 3.706519 2.454948 1.477069 2.461409 2.660885 12 O 4.069771 2.690485 2.298376 3.536198 3.860101 13 O 4.650936 3.531519 2.298577 2.699476 2.386921 14 H 2.155430 1.080874 2.154082 3.407997 4.289084 15 N 1.477252 2.456019 3.706471 4.232758 5.313674 16 O 2.297994 2.690289 4.068452 4.905937 5.961162 17 O 2.297797 3.531468 4.649933 4.904556 5.967893 18 H 2.149132 3.404066 3.835556 3.394248 4.298121 19 O 4.190383 5.029832 4.755967 3.617535 3.955137 20 H 6.746894 6.914960 5.914512 4.554405 3.914425 21 H 6.271776 6.741064 6.009096 4.656051 4.369617 22 H 6.274497 6.742814 6.010093 4.656338 4.368221 11 12 13 14 15 11 N 0.000000 12 O 1.210162 0.000000 13 O 1.210695 2.152543 0.000000 14 H 2.675900 2.399907 3.875563 0.000000 15 N 4.910875 5.000346 5.965078 2.677713 0.000000 16 O 4.999066 4.792012 6.157545 2.400628 1.210411 17 O 5.963903 6.157553 6.946182 3.876101 1.209892 18 H 5.312623 5.964374 5.964396 4.297944 2.676569 19 O 6.062310 7.050905 6.240993 6.090190 5.118385 20 H 6.560738 7.767485 6.029867 7.945160 8.065100 21 H 6.949587 8.102021 6.683791 7.809012 7.419020 22 H 6.950233 8.104668 6.678596 7.810455 7.422140 16 17 18 19 20 16 O 0.000000 17 O 2.152842 0.000000 18 H 3.875254 2.404880 0.000000 19 O 6.277715 4.901429 2.509571 0.000000 20 H 9.044092 8.214784 5.867160 3.693206 0.000000 21 H 8.501901 7.355380 4.982470 2.626669 1.790921 22 H 8.498827 7.369934 4.987075 2.628713 1.790936 21 22 21 H 0.000000 22 H 1.776551 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -4.617465 0.009100 -0.001852 2 8 0 -3.220235 0.322029 -0.000961 3 6 0 -2.404034 -0.732499 0.005632 4 6 0 -0.963710 -0.331384 0.002164 5 6 0 -0.010194 -1.341840 0.002343 6 6 0 1.325506 -0.989900 0.002497 7 6 0 1.753266 0.324423 0.000303 8 6 0 0.773202 1.297528 -0.002324 9 6 0 -0.577710 1.002731 -0.000556 10 1 0 -1.307667 1.800193 -0.001087 11 7 0 1.191314 2.714176 -0.007114 12 8 0 2.380028 2.940837 -0.015768 13 8 0 0.315660 3.550074 0.009832 14 1 0 2.803804 0.578702 0.001148 15 7 0 2.344606 -2.059339 0.005464 16 8 0 3.505238 -1.716936 0.033537 17 8 0 1.947735 -3.201485 -0.037376 18 1 0 -0.312546 -2.381142 0.002753 19 8 0 -2.770441 -1.874497 0.006461 20 1 0 -5.131954 0.965017 -0.006941 21 1 0 -4.868643 -0.571825 -0.887953 22 1 0 -4.871487 -0.563922 0.888578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5886020 0.4124522 0.2428966 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1071.8336172241 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.02D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.30D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124365/Gau-29592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000013 0.000010 -0.004303 Ang= 0.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -869.062303035 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0032 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 0.000297578 -0.000014138 -0.000235604 2 8 0.000543920 -0.000326237 0.000388996 3 6 -0.000701767 0.001065482 -0.000687469 4 6 -0.000123997 -0.000294132 0.000256640 5 6 0.000451031 -0.000024340 -0.000183066 6 6 -0.000197858 -0.000705359 -0.000110709 7 6 -0.000058640 -0.000080164 0.000236195 8 6 0.000189302 0.000540558 0.000189223 9 6 -0.000542357 -0.000001322 -0.000265062 10 1 0.000237433 0.000012372 0.000204387 11 7 -0.000711835 -0.001868336 0.000542020 12 8 0.000436160 0.000641437 0.000339960 13 8 0.000025854 0.000678707 -0.000692156 14 1 -0.000018890 0.000023967 -0.000197694 15 7 0.000546116 0.002701577 0.000593759 16 8 -0.000437447 -0.000904540 0.000353308 17 8 0.000174925 -0.001023514 -0.000634929 18 1 -0.000253557 -0.000033622 0.000113462 19 8 0.000088829 -0.000396460 -0.000506690 20 1 0.000148075 -0.000002019 0.000071341 21 1 -0.000043627 -0.000106536 0.000120940 22 1 -0.000049246 0.000116618 0.000103148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002701577 RMS 0.000574458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001067141 RMS 0.000357607 Search for a local minimum. Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.33D-04 DEPred=-1.65D-04 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 5.22D-02 DXNew= 2.8992D-01 1.5654D-01 Trust test= 8.08D-01 RLast= 5.22D-02 DXMaxT set to 1.72D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.00615 0.00920 0.00987 0.01245 Eigenvalues --- 0.01603 0.01749 0.01799 0.01805 0.02141 Eigenvalues --- 0.02185 0.02213 0.02250 0.02269 0.02269 Eigenvalues --- 0.02439 0.10295 0.10669 0.11778 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16128 Eigenvalues --- 0.22886 0.23516 0.23573 0.24613 0.24959 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25003 0.25046 0.29807 0.32727 0.34353 Eigenvalues --- 0.35302 0.35356 0.35631 0.35732 0.36382 Eigenvalues --- 0.36604 0.36760 0.40952 0.42577 0.43145 Eigenvalues --- 0.46503 0.47627 0.47935 0.48494 0.57782 Eigenvalues --- 0.91532 0.95837 0.95967 0.96098 1.00887 RFO step: Lambda=-5.26904573D-04 EMin= 4.64069149D-03 Quartic linear search produced a step of -0.17124. Iteration 1 RMS(Cart)= 0.03563736 RMS(Int)= 0.00280084 Iteration 2 RMS(Cart)= 0.00261775 RMS(Int)= 0.00144427 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00144426 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00144426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70579 -0.00006 -0.00093 0.01011 0.00919 2.71498 R2 2.05146 -0.00015 0.00012 -0.00019 -0.00007 2.05139 R3 2.05775 -0.00015 0.00021 -0.00064 -0.00044 2.05732 R4 2.05776 -0.00016 0.00021 -0.00062 -0.00041 2.05735 R5 2.51997 -0.00097 -0.00035 -0.00340 -0.00375 2.51622 R6 2.82540 0.00075 -0.00031 0.01308 0.01277 2.83818 R7 2.26642 0.00032 -0.00031 -0.00150 -0.00182 2.26460 R8 2.62544 0.00026 -0.00020 -0.00140 -0.00159 2.62385 R9 2.62452 0.00042 -0.00023 -0.00259 -0.00282 2.62170 R10 2.61026 0.00025 -0.00040 0.00269 0.00228 2.61254 R11 2.04542 -0.00028 0.00026 -0.00047 -0.00021 2.04521 R12 2.61195 0.00012 -0.00062 0.00509 0.00447 2.61641 R13 2.79160 0.00041 -0.00110 0.01124 0.01014 2.80174 R14 2.60992 0.00001 -0.00044 0.00214 0.00171 2.61163 R15 2.04256 -0.00020 0.00035 -0.00129 -0.00094 2.04162 R16 2.61293 0.00037 -0.00052 0.00443 0.00391 2.61684 R17 2.79126 0.00030 -0.00116 0.01230 0.01114 2.80240 R18 2.04299 -0.00031 0.00022 0.00046 0.00068 2.04367 R19 2.28687 0.00036 -0.00007 -0.00420 -0.00427 2.28260 R20 2.28788 0.00035 -0.00008 -0.00408 -0.00416 2.28372 R21 2.28735 0.00040 -0.00004 -0.00461 -0.00465 2.28270 R22 2.28636 0.00044 -0.00006 -0.00431 -0.00437 2.28199 A1 1.84422 -0.00001 0.00021 -0.00230 -0.00209 1.84212 A2 1.92004 -0.00010 -0.00077 0.00500 0.00423 1.92428 A3 1.91999 -0.00006 -0.00073 0.00476 0.00402 1.92401 A4 1.93545 0.00006 0.00042 -0.00291 -0.00249 1.93297 A5 1.93548 0.00005 0.00042 -0.00293 -0.00251 1.93297 A6 1.90802 0.00006 0.00040 -0.00144 -0.00105 1.90697 A7 2.00915 -0.00092 -0.00252 0.02371 0.02119 2.03034 A8 1.95785 0.00025 0.00140 -0.01207 -0.01066 1.94719 A9 2.17243 -0.00058 -0.00226 0.02441 0.02216 2.19459 A10 2.15287 0.00033 0.00086 -0.01234 -0.01148 2.14139 A11 2.05560 -0.00014 -0.00010 0.00027 0.00018 2.05578 A12 2.12405 0.00027 0.00046 -0.00861 -0.00815 2.11590 A13 2.10354 -0.00014 -0.00036 0.00833 0.00797 2.11151 A14 2.06958 0.00005 0.00007 -0.00356 -0.00349 2.06609 A15 2.10207 -0.00005 0.00002 0.00062 0.00065 2.10272 A16 2.11153 0.00000 -0.00010 0.00294 0.00284 2.11437 A17 2.14308 0.00003 0.00040 -0.00364 -0.00324 2.13983 A18 2.07446 0.00003 -0.00009 0.00069 0.00060 2.07507 A19 2.06565 -0.00006 -0.00032 0.00295 0.00264 2.06828 A20 2.03799 0.00005 -0.00061 0.00595 0.00534 2.04332 A21 2.12292 -0.00001 0.00022 -0.00142 -0.00120 2.12173 A22 2.12228 -0.00004 0.00038 -0.00453 -0.00414 2.11814 A23 2.14490 0.00001 0.00055 -0.00501 -0.00446 2.14044 A24 2.06564 0.00005 -0.00019 0.00134 0.00115 2.06679 A25 2.07264 -0.00006 -0.00036 0.00367 0.00331 2.07595 A26 2.06729 0.00000 -0.00006 -0.00206 -0.00212 2.06517 A27 2.11872 0.00006 0.00003 0.00176 0.00179 2.12051 A28 2.09717 -0.00006 0.00003 0.00030 0.00033 2.09750 A29 2.04622 -0.00023 -0.00009 0.00097 -0.00012 2.04610 A30 2.04587 -0.00053 -0.00020 0.00122 0.00002 2.04589 A31 2.19104 0.00078 0.00029 -0.00138 -0.00209 2.18894 A32 2.04513 -0.00028 -0.00022 0.00306 -0.00518 2.03995 A33 2.04546 -0.00035 -0.00014 0.00189 -0.00628 2.03918 A34 2.19247 0.00066 0.00038 -0.00152 -0.00937 2.18309 D1 3.14112 0.00000 -0.00004 0.00070 0.00066 -3.14141 D2 -1.05192 0.00001 0.00018 -0.00144 -0.00127 -1.05319 D3 1.05098 -0.00002 -0.00028 0.00300 0.00273 1.05370 D4 3.13870 0.00025 0.00088 0.00066 0.00157 3.14027 D5 0.00419 -0.00026 -0.00089 -0.00033 -0.00124 0.00294 D6 -3.13668 -0.00025 -0.00083 -0.00183 -0.00265 -3.13932 D7 0.00542 -0.00026 -0.00086 -0.00156 -0.00240 0.00302 D8 -0.00207 0.00025 0.00093 -0.00068 0.00023 -0.00184 D9 3.14002 0.00024 0.00090 -0.00040 0.00048 3.14050 D10 -3.13885 -0.00006 0.00008 -0.00340 -0.00333 3.14101 D11 0.00233 -0.00002 0.00010 -0.00264 -0.00254 -0.00021 D12 0.00225 -0.00004 0.00011 -0.00368 -0.00358 -0.00132 D13 -3.13976 -0.00001 0.00013 -0.00292 -0.00279 3.14064 D14 3.14047 0.00002 0.00001 0.00058 0.00059 3.14105 D15 -0.00090 0.00002 0.00001 0.00044 0.00045 -0.00044 D16 -0.00061 0.00001 -0.00003 0.00087 0.00084 0.00023 D17 3.14121 0.00001 -0.00002 0.00073 0.00071 -3.14127 D18 -0.00187 0.00005 -0.00010 0.00350 0.00340 0.00153 D19 3.13945 0.00006 -0.00006 0.00332 0.00325 -3.14048 D20 3.14014 0.00001 -0.00012 0.00274 0.00261 -3.14043 D21 -0.00172 0.00002 -0.00008 0.00255 0.00246 0.00074 D22 -0.00018 -0.00002 -0.00001 -0.00042 -0.00043 -0.00061 D23 3.14085 -0.00001 -0.00004 0.00053 0.00049 3.14135 D24 -3.14150 -0.00003 -0.00004 -0.00023 -0.00028 3.14141 D25 -0.00047 -0.00002 -0.00007 0.00072 0.00064 0.00017 D26 -3.11557 0.00090 0.00347 0.05583 0.05848 -3.05709 D27 0.04183 -0.00107 0.00185 -0.16720 -0.16452 -0.12269 D28 0.02576 0.00090 0.00350 0.05566 0.05833 0.08409 D29 -3.10002 -0.00106 0.00188 -0.16738 -0.16467 3.01850 D30 0.00194 -0.00002 0.00010 -0.00260 -0.00250 -0.00056 D31 -3.13975 -0.00003 0.00010 -0.00234 -0.00224 3.14119 D32 -3.13909 -0.00003 0.00013 -0.00355 -0.00342 3.14067 D33 0.00241 -0.00004 0.00013 -0.00329 -0.00317 -0.00076 D34 -0.00156 0.00003 -0.00008 0.00238 0.00230 0.00074 D35 3.13981 0.00002 -0.00009 0.00252 0.00243 -3.14094 D36 3.14013 0.00003 -0.00008 0.00212 0.00205 -3.14101 D37 -0.00169 0.00003 -0.00009 0.00226 0.00218 0.00049 D38 0.00679 0.00065 0.00303 0.01696 0.01996 0.02675 D39 -3.12377 -0.00069 -0.00105 -0.05817 -0.05919 3.10022 D40 -3.13490 0.00064 0.00303 0.01721 0.02021 -3.11469 D41 0.01773 -0.00070 -0.00105 -0.05793 -0.05895 -0.04122 Item Value Threshold Converged? Maximum Force 0.001067 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.218796 0.001800 NO RMS Displacement 0.035707 0.001200 NO Predicted change in Energy=-2.642207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007888 -0.005009 0.003019 2 8 0 0.008266 -0.005439 1.439633 3 6 0 1.208118 0.009898 2.016770 4 6 0 1.100201 0.009669 3.514786 5 6 0 2.278747 0.027648 4.248666 6 6 0 2.193626 0.028352 5.628539 7 6 0 0.983683 0.010101 6.301351 8 6 0 -0.163899 -0.008565 5.531503 9 6 0 -0.134562 -0.008784 4.147042 10 1 0 -1.057616 -0.023162 3.583722 11 7 0 -1.476392 -0.028927 6.221528 12 8 0 -1.466560 0.000714 7.429025 13 8 0 -2.465878 -0.000589 5.528301 14 1 0 0.936701 0.010736 7.380708 15 7 0 3.444972 0.048903 6.423437 16 8 0 3.331790 -0.042038 7.622631 17 8 0 4.480452 -0.067835 5.813191 18 1 0 3.237638 0.041085 3.746991 19 8 0 2.260411 0.026691 1.443617 20 1 0 -1.056843 -0.018325 -0.276148 21 1 0 0.481645 0.889180 -0.379107 22 1 0 0.504323 -0.886198 -0.379627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436705 0.000000 3 C 2.352463 1.331528 0.000000 4 C 3.682470 2.344954 1.501898 0.000000 5 C 4.822373 3.612042 2.475464 1.388479 0.000000 6 C 6.041047 4.724814 3.743854 2.379890 1.382496 7 C 6.375925 4.958627 4.290455 2.789000 2.427142 8 C 5.530686 4.095491 3.773079 2.380216 2.759258 9 C 4.145960 2.711175 2.518173 1.387345 2.415723 10 H 3.731447 2.394481 2.754993 2.159168 3.402360 11 N 6.389595 5.007123 4.988796 3.737214 4.242223 12 O 7.567914 6.168303 6.037093 4.680770 4.913526 13 O 6.047353 4.778977 5.082245 4.095274 4.914238 14 H 7.437929 6.013204 5.370801 3.869378 3.407501 15 N 7.290193 6.054106 4.942039 3.736273 2.467825 16 O 8.319453 7.019730 5.994861 4.675152 3.535165 17 O 7.342155 6.255586 5.012687 4.088370 2.702658 18 H 4.955087 3.969245 2.667131 2.150242 1.082279 19 O 2.687286 2.252378 1.198377 2.374051 2.805109 20 H 1.085550 2.019537 3.223092 4.361743 5.621585 21 H 1.088686 2.081405 2.653512 4.039623 5.038660 22 H 1.088702 2.081230 2.653495 4.040310 5.040317 6 7 8 9 10 6 C 0.000000 7 C 1.384547 0.000000 8 C 2.359810 1.382013 0.000000 9 C 2.759832 2.427319 1.384772 0.000000 10 H 3.841159 3.399046 2.143080 1.081464 0.000000 11 N 3.718057 2.461679 1.482965 2.470710 2.670847 12 O 4.079151 2.697300 2.301652 3.541994 3.867060 13 O 4.660672 3.535137 2.301995 2.709794 2.401062 14 H 2.156448 1.080379 2.152034 3.406550 4.289003 15 N 1.482616 2.464620 3.717902 4.242448 5.323765 16 O 2.297123 2.694829 4.073546 4.908810 5.964900 17 O 2.296285 3.531539 4.653264 4.906923 5.970153 18 H 2.151824 3.406762 3.841536 3.396212 4.298836 19 O 4.185455 5.022737 4.752824 3.611878 3.948651 20 H 6.740405 6.886802 5.875904 4.518329 3.859874 21 H 6.305848 6.756726 6.013151 4.655327 4.348070 22 H 6.307789 6.757855 6.013170 4.654972 4.346565 11 12 13 14 15 11 N 0.000000 12 O 1.207901 0.000000 13 O 1.208491 2.147415 0.000000 14 H 2.677365 2.403767 3.874156 0.000000 15 N 4.926118 5.013649 5.978450 2.685004 0.000000 16 O 5.008180 4.802445 6.164487 2.407855 1.207951 17 O 5.970950 6.163000 6.952496 3.875752 1.207579 18 H 5.324500 5.973984 5.975358 4.301061 2.684476 19 O 6.065907 7.050965 6.246855 6.082887 5.118817 20 H 6.511215 7.716082 5.973050 7.912174 8.071883 21 H 6.945877 8.096407 6.661610 7.822625 7.467394 22 H 6.945026 8.102225 6.671583 7.823953 7.470175 16 17 18 19 20 16 O 0.000000 17 O 2.143400 0.000000 18 H 3.877674 2.413635 0.000000 19 O 6.271586 4.902111 2.502141 0.000000 20 H 9.036115 8.230683 5.884874 3.736816 0.000000 21 H 8.545075 7.433095 5.033831 2.688907 1.789165 22 H 8.528969 7.404750 5.035855 2.690991 1.789177 21 22 21 H 0.000000 22 H 1.775523 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -4.622057 -0.004140 0.015761 2 8 0 -3.213846 0.280554 0.012409 3 6 0 -2.398551 -0.772043 -0.004915 4 6 0 -0.956248 -0.353180 -0.008582 5 6 0 0.007860 -1.352157 -0.028951 6 6 0 1.339399 -0.980297 -0.033249 7 6 0 1.744297 0.343614 -0.016293 8 6 0 0.751495 1.304790 0.004845 9 6 0 -0.596200 0.986520 0.008692 10 1 0 -1.340090 1.771332 0.024911 11 7 0 1.151781 2.732583 0.023906 12 8 0 2.334542 2.975531 -0.008912 13 8 0 0.266849 3.555179 -0.002222 14 1 0 2.789946 0.615322 -0.019748 15 7 0 2.378395 -2.037701 -0.056379 16 8 0 3.527626 -1.676178 0.031453 17 8 0 1.998546 -3.177900 0.061558 18 1 0 -0.282185 -2.394773 -0.041444 19 8 0 -2.738965 -1.920946 -0.020613 20 1 0 -5.114418 0.963223 0.030221 21 1 0 -4.895708 -0.562921 -0.877612 22 1 0 -4.886764 -0.584910 0.897753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5865796 0.4125718 0.2426219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1071.0486220971 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.02D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.49D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124365/Gau-29592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000048 -0.000016 -0.005907 Ang= -0.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -869.059049468 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0032 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 0.001801120 0.000031366 0.002110788 2 8 -0.000047354 -0.000165401 -0.004522533 3 6 0.000156526 0.000567190 0.006086961 4 6 -0.000678391 -0.000585431 -0.004586633 5 6 0.000275451 0.000768959 0.002071043 6 6 -0.001642228 0.009160158 -0.000802394 7 6 0.000692966 0.000596075 0.000008456 8 6 0.000351763 -0.003385236 -0.000423826 9 6 -0.001893984 -0.000166608 0.003441121 10 1 0.000518114 -0.000056747 0.000380208 11 7 0.003482605 0.011160146 -0.001578605 12 8 0.001297867 -0.003981458 0.003776198 13 8 -0.002140231 -0.003986578 -0.003553367 14 1 0.000169255 0.000059810 0.000337313 15 7 -0.004977300 -0.034025013 -0.002395453 16 8 -0.001555675 0.012104786 0.006537189 17 8 0.005315838 0.012085703 -0.004382224 18 1 -0.000196330 0.000063962 0.000168261 19 8 -0.001533486 -0.000245480 -0.004624044 20 1 0.000125477 -0.000017800 0.000263784 21 1 0.000250431 0.000248502 0.000861842 22 1 0.000227565 -0.000230905 0.000825915 ------------------------------------------------------------------- Cartesian Forces: Max 0.034025013 RMS 0.005520395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012794712 RMS 0.003272315 Search for a local minimum. Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 5 DE= 3.25D-03 DEPred=-2.64D-04 R=-1.23D+01 Trust test=-1.23D+01 RLast= 2.67D-01 DXMaxT set to 8.62D-02 ITU= -1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92912. Iteration 1 RMS(Cart)= 0.03308052 RMS(Int)= 0.00207197 Iteration 2 RMS(Cart)= 0.00225369 RMS(Int)= 0.00009453 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00009443 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71498 -0.00409 -0.00853 0.00000 -0.00853 2.70644 R2 2.05139 -0.00019 0.00007 0.00000 0.00007 2.05146 R3 2.05732 0.00001 0.00041 0.00000 0.00041 2.05772 R4 2.05735 0.00000 0.00038 0.00000 0.00038 2.05773 R5 2.51622 -0.00192 0.00349 0.00000 0.00349 2.51971 R6 2.83818 -0.00093 -0.01187 0.00000 -0.01187 2.82631 R7 2.26460 0.00086 0.00169 0.00000 0.00169 2.26629 R8 2.62385 0.00071 0.00148 0.00000 0.00148 2.62532 R9 2.62170 0.00144 0.00262 0.00000 0.00262 2.62432 R10 2.61254 -0.00106 -0.00212 0.00000 -0.00212 2.61042 R11 2.04521 -0.00025 0.00019 0.00000 0.00019 2.04540 R12 2.61641 -0.00251 -0.00415 0.00000 -0.00415 2.61226 R13 2.80174 -0.00129 -0.00942 0.00000 -0.00942 2.79232 R14 2.61163 -0.00146 -0.00158 0.00000 -0.00158 2.61004 R15 2.04162 0.00033 0.00087 0.00000 0.00087 2.04249 R16 2.61684 -0.00144 -0.00363 0.00000 -0.00363 2.61321 R17 2.80240 -0.00301 -0.01035 0.00000 -0.01035 2.79205 R18 2.04367 -0.00064 -0.00063 0.00000 -0.00063 2.04304 R19 2.28260 0.00369 0.00397 0.00000 0.00397 2.28657 R20 2.28372 0.00370 0.00387 0.00000 0.00387 2.28759 R21 2.28270 0.00572 0.00432 0.00000 0.00432 2.28702 R22 2.28199 0.00561 0.00406 0.00000 0.00406 2.28606 A1 1.84212 0.00017 0.00195 0.00000 0.00195 1.84407 A2 1.92428 -0.00120 -0.00393 0.00000 -0.00393 1.92034 A3 1.92401 -0.00112 -0.00374 0.00000 -0.00374 1.92027 A4 1.93297 0.00066 0.00231 0.00000 0.00231 1.93528 A5 1.93297 0.00062 0.00233 0.00000 0.00233 1.93530 A6 1.90697 0.00080 0.00098 0.00000 0.00098 1.90795 A7 2.03034 -0.00787 -0.01969 0.00000 -0.01969 2.01065 A8 1.94719 0.00402 0.00991 0.00000 0.00991 1.95710 A9 2.19459 -0.00744 -0.02059 0.00000 -0.02059 2.17401 A10 2.14139 0.00342 0.01067 0.00000 0.01067 2.15206 A11 2.05578 -0.00067 -0.00016 0.00000 -0.00016 2.05561 A12 2.11590 0.00290 0.00757 0.00000 0.00757 2.12347 A13 2.11151 -0.00223 -0.00741 0.00000 -0.00741 2.10410 A14 2.06609 0.00066 0.00324 0.00000 0.00324 2.06933 A15 2.10272 -0.00027 -0.00060 0.00000 -0.00060 2.10212 A16 2.11437 -0.00039 -0.00264 0.00000 -0.00264 2.11173 A17 2.13983 0.00112 0.00301 0.00000 0.00301 2.14285 A18 2.07507 -0.00009 -0.00056 0.00000 -0.00056 2.07451 A19 2.06828 -0.00103 -0.00245 0.00000 -0.00245 2.06583 A20 2.04332 -0.00111 -0.00496 0.00000 -0.00496 2.03836 A21 2.12173 0.00037 0.00111 0.00000 0.00111 2.12284 A22 2.11814 0.00075 0.00385 0.00000 0.00385 2.12198 A23 2.14044 0.00150 0.00414 0.00000 0.00414 2.14458 A24 2.06679 -0.00033 -0.00107 0.00000 -0.00107 2.06572 A25 2.07595 -0.00117 -0.00307 0.00000 -0.00308 2.07288 A26 2.06517 0.00006 0.00197 0.00000 0.00197 2.06714 A27 2.12051 0.00003 -0.00166 0.00000 -0.00166 2.11885 A28 2.09750 -0.00009 -0.00030 0.00000 -0.00030 2.09720 A29 2.04610 -0.00038 0.00011 0.00000 0.00018 2.04627 A30 2.04589 -0.00133 -0.00002 0.00000 0.00005 2.04594 A31 2.18894 0.00226 0.00195 0.00000 0.00201 2.19096 A32 2.03995 0.00150 0.00481 0.00000 0.00535 2.04530 A33 2.03918 0.00151 0.00583 0.00000 0.00637 2.04555 A34 2.18309 0.00214 0.00871 0.00000 0.00924 2.19234 D1 -3.14141 0.00000 -0.00061 0.00000 -0.00061 3.14116 D2 -1.05319 0.00025 0.00118 0.00000 0.00118 -1.05201 D3 1.05370 -0.00025 -0.00253 0.00000 -0.00253 1.05117 D4 3.14027 0.00011 -0.00146 0.00000 -0.00146 3.13881 D5 0.00294 -0.00017 0.00116 0.00000 0.00116 0.00410 D6 -3.13932 -0.00009 0.00246 0.00000 0.00246 -3.13686 D7 0.00302 -0.00012 0.00223 0.00000 0.00223 0.00525 D8 -0.00184 0.00014 -0.00021 0.00000 -0.00021 -0.00205 D9 3.14050 0.00012 -0.00044 0.00000 -0.00044 3.14006 D10 3.14101 0.00015 0.00309 0.00000 0.00309 -3.13908 D11 -0.00021 -0.00012 0.00236 0.00000 0.00236 0.00215 D12 -0.00132 0.00018 0.00332 0.00000 0.00332 0.00200 D13 3.14064 -0.00009 0.00259 0.00000 0.00259 -3.13996 D14 3.14105 0.00009 -0.00054 0.00000 -0.00054 3.14051 D15 -0.00044 0.00001 -0.00042 0.00000 -0.00042 -0.00087 D16 0.00023 0.00006 -0.00078 0.00000 -0.00078 -0.00055 D17 -3.14127 -0.00002 -0.00066 0.00000 -0.00066 3.14126 D18 0.00153 -0.00038 -0.00316 0.00000 -0.00316 -0.00163 D19 -3.14048 -0.00048 -0.00302 0.00000 -0.00302 3.13968 D20 -3.14043 -0.00011 -0.00243 0.00000 -0.00243 3.14033 D21 0.00074 -0.00021 -0.00229 0.00000 -0.00229 -0.00155 D22 -0.00061 0.00032 0.00040 0.00000 0.00040 -0.00021 D23 3.14135 0.00014 -0.00046 0.00000 -0.00046 3.14089 D24 3.14141 0.00042 0.00026 0.00000 0.00026 -3.14152 D25 0.00017 0.00024 -0.00060 0.00000 -0.00060 -0.00042 D26 -3.05709 -0.01257 -0.05433 0.00000 -0.05433 -3.11143 D27 -0.12269 0.01279 0.15286 0.00000 0.15286 0.03017 D28 0.08409 -0.01266 -0.05420 0.00000 -0.05420 0.02989 D29 3.01850 0.01270 0.15300 0.00000 0.15300 -3.11169 D30 -0.00056 -0.00006 0.00232 0.00000 0.00232 0.00176 D31 3.14119 -0.00002 0.00208 0.00000 0.00208 -3.13991 D32 3.14067 0.00012 0.00318 0.00000 0.00318 -3.13933 D33 -0.00076 0.00016 0.00294 0.00000 0.00294 0.00218 D34 0.00074 -0.00013 -0.00214 0.00000 -0.00214 -0.00139 D35 -3.14094 -0.00004 -0.00226 0.00000 -0.00226 3.13998 D36 -3.14101 -0.00016 -0.00190 0.00000 -0.00190 3.14027 D37 0.00049 -0.00008 -0.00202 0.00000 -0.00202 -0.00153 D38 0.02675 -0.00411 -0.01855 0.00000 -0.01855 0.00820 D39 3.10022 0.00409 0.05499 0.00000 0.05499 -3.12797 D40 -3.11469 -0.00408 -0.01877 0.00000 -0.01877 -3.13347 D41 -0.04122 0.00412 0.05477 0.00000 0.05477 0.01355 Item Value Threshold Converged? Maximum Force 0.012795 0.000450 NO RMS Force 0.003272 0.000300 NO Maximum Displacement 0.203303 0.001800 NO RMS Displacement 0.033183 0.001200 NO Predicted change in Energy=-3.218578D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014282 0.002583 0.000938 2 8 0 -0.009146 0.000349 1.432933 3 6 0 1.187858 -0.001530 2.020350 4 6 0 1.083387 0.000058 3.512314 5 6 0 2.264318 0.004157 4.244048 6 6 0 2.186748 0.002631 5.623241 7 6 0 0.984292 -0.000905 6.305135 8 6 0 -0.165402 -0.002652 5.539731 9 6 0 -0.146627 -0.003059 4.157007 10 1 0 -1.073928 -0.005953 3.601181 11 7 0 -1.470074 -0.004249 6.233125 12 8 0 -1.454339 0.004894 7.442990 13 8 0 -2.464196 -0.020433 5.542573 14 1 0 0.945204 -0.002698 7.385266 15 7 0 3.438760 0.004490 6.408008 16 8 0 3.335871 -0.029388 7.613388 17 8 0 4.478412 0.039748 5.790494 18 1 0 3.221991 0.008110 3.739672 19 8 0 2.233709 0.002608 1.433469 20 1 0 -1.026088 0.003453 -0.309104 21 1 0 0.528281 0.891184 -0.362237 22 1 0 0.527623 -0.885292 -0.364946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432189 0.000000 3 C 2.335664 1.333372 0.000000 4 C 3.670525 2.348926 1.495618 0.000000 5 C 4.802775 3.615386 2.470552 1.389262 0.000000 6 C 6.027430 4.730818 3.738799 2.381895 1.381374 7 C 6.378388 4.972452 4.289618 2.794579 2.426226 8 C 5.541709 4.109770 3.770590 2.381154 2.753611 9 C 4.159187 2.727543 2.519158 1.388731 2.412526 10 H 3.761120 2.415595 2.759479 2.159153 3.399598 11 N 6.406521 5.017586 4.981172 3.731352 4.231096 12 O 7.585578 6.181374 6.032103 4.678706 4.905266 13 O 6.070675 4.787154 5.073845 4.087507 4.903632 14 H 7.442778 6.028355 5.370400 3.875417 3.406957 15 N 7.264820 6.053053 4.931343 3.732673 2.462121 16 O 8.305623 7.027663 5.991394 4.679033 3.535789 17 O 7.310868 6.255243 5.004341 4.088749 2.700921 18 H 4.926212 3.970057 2.663429 2.150670 1.082381 19 O 2.641591 2.242856 1.199271 2.375888 2.810746 20 H 1.085586 2.017145 3.213712 4.364990 5.617648 21 H 1.088900 2.074862 2.628442 4.014274 5.001850 22 H 1.088904 2.074814 2.628038 4.015703 5.005003 6 7 8 9 10 6 C 0.000000 7 C 1.382350 0.000000 8 C 2.353637 1.381175 0.000000 9 C 2.755814 2.427640 1.382851 0.000000 10 H 3.836771 3.398186 2.140889 1.081129 0.000000 11 N 3.707337 2.455424 1.477487 2.462068 2.661590 12 O 4.070504 2.691035 2.298655 3.536645 3.860612 13 O 4.651701 3.531849 2.298865 2.700226 2.387897 14 H 2.155502 1.080839 2.153937 3.407895 4.289079 15 N 1.477632 2.456629 3.707282 4.233446 5.314391 16 O 2.298302 2.691144 4.069358 4.906633 5.961936 17 O 2.298059 3.532050 4.650772 4.905211 5.968556 18 H 2.149323 3.404259 3.835981 3.394389 4.298174 19 O 4.190035 5.029332 4.755748 3.617138 3.954682 20 H 6.746484 6.913018 5.911826 4.551884 3.910589 21 H 6.274232 6.742227 6.009439 4.656043 4.368136 22 H 6.276901 6.743936 6.010370 4.656287 4.366735 11 12 13 14 15 11 N 0.000000 12 O 1.210002 0.000000 13 O 1.210539 2.152217 0.000000 14 H 2.676004 2.400249 3.875544 0.000000 15 N 4.911956 5.001361 5.966112 2.678229 0.000000 16 O 5.000286 4.793363 6.158663 2.401675 1.210237 17 O 5.965093 6.158693 6.947294 3.876681 1.209728 18 H 5.313467 5.965118 5.965231 4.298166 2.677129 19 O 6.062569 7.050960 6.241440 6.089676 5.118417 20 H 6.557282 7.763914 6.025848 7.942881 8.065635 21 H 6.949390 8.101719 6.682271 7.810035 7.422489 22 H 6.949933 8.104595 6.678154 7.811474 7.425587 16 17 18 19 20 16 O 0.000000 17 O 2.152469 0.000000 18 H 3.875570 2.405299 0.000000 19 O 6.277513 4.901401 2.509044 0.000000 20 H 9.043984 8.216199 5.868457 3.696328 0.000000 21 H 8.505328 7.361017 4.986136 2.631086 1.790797 22 H 8.501331 7.372508 4.990559 2.633134 1.790812 21 22 21 H 0.000000 22 H 1.776479 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -4.617834 0.007743 -0.000644 2 8 0 -3.219840 0.318829 0.000005 3 6 0 -2.403584 -0.735488 0.004897 4 6 0 -0.963156 -0.332962 0.001415 5 6 0 -0.008773 -1.342516 0.000128 6 6 0 1.326606 -0.989022 -0.000038 7 6 0 1.752607 0.326050 -0.000874 8 6 0 0.771525 1.298224 -0.001809 9 6 0 -0.579141 1.001618 0.000116 10 1 0 -1.310181 1.798121 0.000782 11 7 0 1.188223 2.715729 -0.004907 12 8 0 2.376505 2.943723 -0.015280 13 8 0 0.311772 3.550620 0.008989 14 1 0 2.802781 0.581677 -0.000341 15 7 0 2.347241 -2.057525 0.001074 16 8 0 3.507279 -1.714099 0.033366 17 8 0 1.951531 -3.200271 -0.030374 18 1 0 -0.310140 -2.382096 -0.000383 19 8 0 -2.768027 -1.878043 0.004555 20 1 0 -5.130870 0.964444 -0.004346 21 1 0 -4.870536 -0.571648 -0.887297 22 1 0 -4.872568 -0.565887 0.889172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5883880 0.4124593 0.2428603 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1071.7554058603 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.02D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.30D-07 NBFU= 467 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124365/Gau-29592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000001 -0.000462 Ang= -0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000043 0.000015 0.005445 Ang= 0.62 deg. 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(RM062X) = -869.062322634 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0032 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 0.000408824 -0.000012602 -0.000059723 2 8 0.000509741 -0.000313906 0.000042965 3 6 -0.000641995 0.001029532 -0.000210346 4 6 -0.000163783 -0.000315264 -0.000090641 5 6 0.000444474 0.000034113 -0.000024909 6 6 -0.000225506 -0.000008337 -0.000071361 7 6 -0.000007516 -0.000031598 0.000216666 8 6 0.000185113 0.000260783 0.000165657 9 6 -0.000632241 -0.000012077 -0.000004716 10 1 0.000255850 0.000007275 0.000217024 11 7 -0.000432510 -0.000937326 0.000386291 12 8 0.000505981 0.000311703 0.000559972 13 8 -0.000102977 0.000341797 -0.000880556 14 1 -0.000004403 0.000026077 -0.000154346 15 7 0.000365049 0.000065118 0.000362806 16 8 -0.000574184 0.000022886 0.000611022 17 8 0.000302980 -0.000064900 -0.000794195 18 1 -0.000248584 -0.000026125 0.000117343 19 8 -0.000038996 -0.000383853 -0.000804971 20 1 0.000146723 -0.000002671 0.000084098 21 1 -0.000022405 -0.000081896 0.000175723 22 1 -0.000029636 0.000091270 0.000156195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029532 RMS 0.000361168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001456129 RMS 0.000343111 Search for a local minimum. Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 ITU= 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.00616 0.00987 0.01245 0.01527 Eigenvalues --- 0.01749 0.01798 0.01805 0.02140 0.02184 Eigenvalues --- 0.02211 0.02249 0.02267 0.02268 0.02439 Eigenvalues --- 0.10291 0.10669 0.11907 0.12144 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16110 Eigenvalues --- 0.22422 0.23514 0.23524 0.24351 0.24912 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25001 Eigenvalues --- 0.25005 0.25047 0.30311 0.32193 0.34360 Eigenvalues --- 0.35319 0.35356 0.35626 0.36168 0.36343 Eigenvalues --- 0.36551 0.36807 0.41348 0.42561 0.43144 Eigenvalues --- 0.46496 0.47635 0.47903 0.48253 0.58196 Eigenvalues --- 0.88417 0.95838 0.95963 0.96106 1.00709 RFO step: Lambda=-4.59035661D-05 EMin= 5.42848701D-03 Quartic linear search produced a step of -0.00142. Iteration 1 RMS(Cart)= 0.00795540 RMS(Int)= 0.00003489 Iteration 2 RMS(Cart)= 0.00006234 RMS(Int)= 0.00001722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70644 -0.00036 0.00000 0.00001 0.00001 2.70645 R2 2.05146 -0.00016 0.00000 -0.00044 -0.00044 2.05102 R3 2.05772 -0.00014 0.00000 -0.00047 -0.00047 2.05725 R4 2.05773 -0.00015 0.00000 -0.00048 -0.00048 2.05725 R5 2.51971 -0.00105 0.00000 -0.00141 -0.00141 2.51830 R6 2.82631 0.00063 0.00000 0.00193 0.00193 2.82824 R7 2.26629 0.00036 0.00000 0.00045 0.00045 2.26674 R8 2.62532 0.00029 0.00000 0.00064 0.00064 2.62597 R9 2.62432 0.00049 0.00000 0.00100 0.00100 2.62532 R10 2.61042 0.00016 0.00000 0.00054 0.00054 2.61096 R11 2.04540 -0.00027 0.00000 -0.00079 -0.00079 2.04462 R12 2.61226 -0.00006 0.00000 0.00031 0.00031 2.61257 R13 2.79232 0.00018 0.00000 0.00131 0.00130 2.79363 R14 2.61004 -0.00010 0.00000 0.00010 0.00010 2.61014 R15 2.04249 -0.00015 0.00000 -0.00059 -0.00059 2.04190 R16 2.61321 0.00024 0.00000 0.00082 0.00082 2.61403 R17 2.79205 0.00005 0.00000 0.00096 0.00096 2.79301 R18 2.04304 -0.00033 0.00000 -0.00088 -0.00088 2.04216 R19 2.28657 0.00057 0.00000 0.00042 0.00042 2.28700 R20 2.28759 0.00058 0.00000 0.00044 0.00044 2.28802 R21 2.28702 0.00065 0.00000 0.00050 0.00051 2.28752 R22 2.28606 0.00067 0.00000 0.00054 0.00054 2.28660 A1 1.84407 0.00000 0.00000 -0.00010 -0.00010 1.84397 A2 1.92034 -0.00018 0.00000 -0.00042 -0.00042 1.91993 A3 1.92027 -0.00014 0.00000 -0.00023 -0.00023 1.92005 A4 1.93528 0.00010 0.00000 0.00028 0.00028 1.93556 A5 1.93530 0.00009 0.00000 0.00025 0.00025 1.93555 A6 1.90795 0.00011 0.00000 0.00019 0.00019 1.90813 A7 2.01065 -0.00146 0.00000 -0.00289 -0.00289 2.00776 A8 1.95710 0.00052 0.00000 0.00072 0.00063 1.95773 A9 2.17401 -0.00108 0.00000 -0.00175 -0.00184 2.17216 A10 2.15206 0.00056 0.00000 0.00118 0.00108 2.15314 A11 2.05561 -0.00017 0.00000 -0.00056 -0.00056 2.05505 A12 2.12347 0.00045 0.00000 0.00101 0.00102 2.12448 A13 2.10410 -0.00028 0.00000 -0.00046 -0.00046 2.10365 A14 2.06933 0.00009 0.00000 0.00025 0.00025 2.06958 A15 2.10212 -0.00006 0.00000 -0.00027 -0.00027 2.10185 A16 2.11173 -0.00003 0.00000 0.00002 0.00002 2.11176 A17 2.14285 0.00011 0.00000 -0.00004 -0.00004 2.14281 A18 2.07451 0.00003 0.00000 0.00020 0.00020 2.07470 A19 2.06583 -0.00014 0.00000 -0.00016 -0.00016 2.06567 A20 2.03836 -0.00004 0.00000 0.00018 0.00018 2.03854 A21 2.12284 0.00002 0.00000 0.00000 0.00000 2.12284 A22 2.12198 0.00002 0.00000 -0.00018 -0.00018 2.12180 A23 2.14458 0.00011 0.00000 -0.00006 -0.00006 2.14452 A24 2.06572 0.00002 0.00000 0.00022 0.00022 2.06595 A25 2.07288 -0.00014 0.00000 -0.00016 -0.00016 2.07272 A26 2.06714 0.00001 0.00000 0.00013 0.00013 2.06727 A27 2.11885 0.00006 0.00000 0.00026 0.00026 2.11911 A28 2.09720 -0.00006 0.00000 -0.00039 -0.00039 2.09681 A29 2.04627 -0.00027 0.00000 -0.00091 -0.00092 2.04536 A30 2.04594 -0.00062 0.00000 -0.00197 -0.00198 2.04396 A31 2.19096 0.00089 0.00000 0.00291 0.00290 2.19386 A32 2.04530 -0.00037 0.00000 -0.00104 -0.00104 2.04426 A33 2.04555 -0.00042 0.00000 -0.00127 -0.00127 2.04428 A34 2.19234 0.00080 0.00000 0.00232 0.00232 2.19465 D1 3.14116 0.00000 0.00000 0.00004 0.00004 3.14121 D2 -1.05201 0.00003 0.00000 0.00010 0.00010 -1.05191 D3 1.05117 -0.00004 0.00000 -0.00008 -0.00008 1.05109 D4 3.13881 0.00024 0.00000 0.01227 0.01225 -3.13212 D5 0.00410 -0.00026 0.00000 -0.01293 -0.01291 -0.00881 D6 -3.13686 -0.00024 0.00000 -0.01250 -0.01251 3.13381 D7 0.00525 -0.00025 0.00000 -0.01309 -0.01310 -0.00785 D8 -0.00205 0.00024 0.00000 0.01231 0.01232 0.01027 D9 3.14006 0.00023 0.00000 0.01173 0.01173 -3.13139 D10 -3.13908 -0.00004 0.00000 -0.00167 -0.00167 -3.14076 D11 0.00215 -0.00003 0.00000 -0.00116 -0.00116 0.00099 D12 0.00200 -0.00003 0.00000 -0.00109 -0.00109 0.00091 D13 -3.13996 -0.00001 0.00000 -0.00058 -0.00058 -3.14054 D14 3.14051 0.00002 0.00000 0.00116 0.00116 -3.14152 D15 -0.00087 0.00002 0.00000 0.00082 0.00082 -0.00004 D16 -0.00055 0.00001 0.00000 0.00055 0.00055 0.00000 D17 3.14126 0.00001 0.00000 0.00022 0.00022 3.14148 D18 -0.00163 0.00002 0.00000 0.00076 0.00076 -0.00087 D19 3.13968 0.00002 0.00000 0.00075 0.00075 3.14043 D20 3.14033 0.00000 0.00000 0.00025 0.00025 3.14057 D21 -0.00155 0.00000 0.00000 0.00024 0.00024 -0.00131 D22 -0.00021 0.00001 0.00000 0.00011 0.00011 -0.00010 D23 3.14089 0.00000 0.00000 0.00018 0.00018 3.14107 D24 -3.14152 0.00001 0.00000 0.00012 0.00012 -3.14140 D25 -0.00042 0.00000 0.00000 0.00019 0.00019 -0.00024 D26 -3.11143 -0.00005 -0.00001 -0.01273 -0.01273 -3.12416 D27 0.03017 -0.00009 0.00002 -0.01290 -0.01288 0.01729 D28 0.02989 -0.00005 -0.00001 -0.01273 -0.01274 0.01716 D29 -3.11169 -0.00009 0.00002 -0.01291 -0.01289 -3.12458 D30 0.00176 -0.00002 0.00000 -0.00069 -0.00069 0.00107 D31 -3.13991 -0.00003 0.00000 -0.00075 -0.00075 -3.14066 D32 -3.13933 -0.00002 0.00000 -0.00076 -0.00076 -3.14009 D33 0.00218 -0.00002 0.00000 -0.00082 -0.00082 0.00136 D34 -0.00139 0.00002 0.00000 0.00036 0.00036 -0.00103 D35 3.13998 0.00002 0.00000 0.00069 0.00069 3.14068 D36 3.14027 0.00002 0.00000 0.00042 0.00042 3.14070 D37 -0.00153 0.00002 0.00000 0.00075 0.00075 -0.00078 D38 0.00820 0.00031 0.00000 -0.00264 -0.00264 0.00556 D39 -3.12797 -0.00036 0.00001 -0.00605 -0.00604 -3.13401 D40 -3.13347 0.00031 0.00000 -0.00270 -0.00270 -3.13617 D41 0.01355 -0.00036 0.00001 -0.00610 -0.00610 0.00745 Item Value Threshold Converged? Maximum Force 0.001456 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.030611 0.001800 NO RMS Displacement 0.007946 0.001200 NO Predicted change in Energy=-2.299255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017633 -0.003186 -0.000374 2 8 0 -0.010738 0.004158 1.431518 3 6 0 1.185248 0.014326 2.019236 4 6 0 1.080909 0.008411 3.512222 5 6 0 2.262638 0.008400 4.243324 6 6 0 2.186350 0.001965 5.622863 7 6 0 0.984367 -0.003448 6.305910 8 6 0 -0.166201 -0.002049 5.541722 9 6 0 -0.148834 0.003161 4.158558 10 1 0 -1.076521 0.003201 3.604272 11 7 0 -1.470725 -0.006494 6.236465 12 8 0 -1.452825 -0.005166 7.446558 13 8 0 -2.464306 -0.013335 5.544575 14 1 0 0.946264 -0.008928 7.385753 15 7 0 3.439531 0.000410 6.407065 16 8 0 3.336047 -0.024058 7.612889 17 8 0 4.478393 0.023549 5.787093 18 1 0 3.219459 0.013479 3.738236 19 8 0 2.230568 0.008720 1.430940 20 1 0 -1.021447 -0.011390 -0.313801 21 1 0 0.526948 0.886256 -0.367328 22 1 0 0.538178 -0.889873 -0.358121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432192 0.000000 3 C 2.332907 1.332628 0.000000 4 C 3.670017 2.349690 1.496640 0.000000 5 C 4.800954 3.615869 2.471310 1.389602 0.000000 6 C 6.026952 4.732290 3.740119 2.382613 1.381662 7 C 6.379953 4.974936 4.291415 2.795380 2.426598 8 C 5.545145 4.113148 3.772876 2.382071 2.754126 9 C 4.162268 2.730534 2.521230 1.389260 2.412967 10 H 3.767053 2.420073 2.761895 2.159399 3.399765 11 N 6.411972 5.021871 4.983939 3.732634 4.232119 12 O 7.590722 6.185500 6.034538 4.679636 4.905667 13 O 6.075079 4.789315 5.074252 4.086500 4.902829 14 H 7.444277 6.030667 5.371887 3.875909 3.407052 15 N 7.263930 6.054786 4.933055 3.734070 2.463111 16 O 8.305064 7.029304 5.993027 4.679976 3.536556 17 O 7.307111 6.254895 5.004162 4.088785 2.700560 18 H 4.922314 3.969283 2.663264 2.150466 1.081964 19 O 2.635504 2.241311 1.199507 2.377699 2.812567 20 H 1.085353 2.016906 3.211420 4.365632 5.617205 21 H 1.088652 2.074380 2.624749 4.016018 5.004135 22 H 1.088652 2.074465 2.624519 4.010115 4.995393 6 7 8 9 10 6 C 0.000000 7 C 1.382514 0.000000 8 C 2.353954 1.381229 0.000000 9 C 2.756315 2.428025 1.383283 0.000000 10 H 3.836801 3.397963 2.140659 1.080665 0.000000 11 N 3.708204 2.456076 1.477995 2.462760 2.661565 12 O 4.070567 2.690909 2.298655 3.537147 3.860678 13 O 4.651341 3.531724 2.298134 2.698653 2.385581 14 H 2.155392 1.080529 2.153620 3.407957 4.288520 15 N 1.478323 2.457250 3.708117 4.234637 5.315109 16 O 2.298409 2.690542 4.068902 4.906887 5.961586 17 O 2.298020 3.532438 4.651142 4.905484 5.968433 18 H 2.149248 3.404243 3.836079 3.394433 4.298081 19 O 4.192161 5.031749 4.758481 3.619597 3.957302 20 H 6.747897 6.916930 5.917658 4.556716 3.918487 21 H 6.278374 6.747808 6.015515 4.660492 4.373158 22 H 6.267696 6.737517 6.007705 4.655092 4.370971 11 12 13 14 15 11 N 0.000000 12 O 1.210226 0.000000 13 O 1.210770 2.154229 0.000000 14 H 2.676323 2.399863 3.875816 0.000000 15 N 4.913224 5.001573 5.966521 2.678488 0.000000 16 O 4.999991 4.791797 6.158095 2.400600 1.210504 17 O 5.966141 6.159058 6.947032 3.877203 1.210014 18 H 5.314073 5.965086 5.963956 4.297942 2.677919 19 O 6.065713 7.053739 6.242141 6.091761 5.120887 20 H 6.565657 7.772342 6.033441 7.947013 8.066629 21 H 6.956852 8.109930 6.686365 7.815846 7.426996 22 H 6.950152 8.103074 6.680198 7.804497 7.414728 16 17 18 19 20 16 O 0.000000 17 O 2.154241 0.000000 18 H 3.876589 2.404752 0.000000 19 O 6.280100 4.901939 2.510287 0.000000 20 H 9.045459 8.214035 5.865569 3.690545 0.000000 21 H 8.509029 7.364447 4.986683 2.627957 1.790576 22 H 8.492038 7.356853 4.978499 2.621524 1.790565 21 22 21 H 0.000000 22 H 1.776188 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -4.618341 0.011818 0.010562 2 8 0 -3.220906 0.325257 0.000269 3 6 0 -2.406418 -0.729464 -0.008139 4 6 0 -0.964252 -0.329360 -0.005483 5 6 0 -0.012092 -1.341478 -0.004036 6 6 0 1.324503 -0.991491 -0.000563 7 6 0 1.754029 0.322606 0.000519 8 6 0 0.775662 1.297585 -0.002175 9 6 0 -0.576238 1.004615 -0.004559 10 1 0 -1.304456 1.803072 -0.005767 11 7 0 1.196190 2.714492 -0.002336 12 8 0 2.385525 2.938358 -0.006054 13 8 0 0.319999 3.550086 0.003452 14 1 0 2.804570 0.575384 0.003733 15 7 0 2.342954 -2.063026 0.002498 16 8 0 3.503928 -1.720995 0.024286 17 8 0 1.942666 -3.204748 -0.016838 18 1 0 -0.316146 -2.379839 -0.005744 19 8 0 -2.774335 -1.871115 0.001222 20 1 0 -5.132753 0.967502 0.016840 21 1 0 -4.877625 -0.562965 -0.876884 22 1 0 -4.863734 -0.567136 0.899245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5883606 0.4122064 0.2427631 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1071.5964892667 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.02D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.30D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124365/Gau-29592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000021 -0.000022 0.001060 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -869.062322126 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0032 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 0.000069755 0.000040946 -0.000044030 2 8 0.000123900 0.000772122 -0.000077927 3 6 -0.000182325 -0.002582165 0.000262200 4 6 -0.000074743 0.000755470 -0.000110646 5 6 -0.000016586 0.000101532 0.000187651 6 6 -0.000214714 -0.000064847 -0.000105868 7 6 0.000034244 -0.000016785 -0.000100357 8 6 0.000248192 0.000034818 -0.000103039 9 6 0.000005035 0.000052144 0.000132155 10 1 0.000010685 0.000021413 -0.000000227 11 7 0.000268863 -0.000368459 -0.000109648 12 8 -0.000119138 0.000112530 -0.000022663 13 8 -0.000123721 0.000138487 0.000067628 14 1 0.000000005 0.000022066 0.000054783 15 7 -0.000176590 0.000018277 -0.000050667 16 8 0.000018847 0.000036409 0.000037707 17 8 0.000062493 -0.000045417 0.000011942 18 1 0.000014452 -0.000020738 -0.000015270 19 8 -0.000014020 0.000999261 -0.000186254 20 1 -0.000001805 0.000011107 0.000015749 21 1 0.000027177 0.000011071 0.000056874 22 1 0.000039995 -0.000029243 0.000099906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002582165 RMS 0.000381022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637608 RMS 0.000180350 Search for a local minimum. Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 DE= 5.09D-07 DEPred=-2.30D-05 R=-2.21D-02 Trust test=-2.21D-02 RLast= 4.18D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00394 0.00616 0.00987 0.01245 0.01749 Eigenvalues --- 0.01798 0.01804 0.02133 0.02184 0.02209 Eigenvalues --- 0.02238 0.02266 0.02268 0.02439 0.05556 Eigenvalues --- 0.10297 0.10465 0.10676 0.12316 0.15936 Eigenvalues --- 0.16000 0.16000 0.16001 0.16013 0.16162 Eigenvalues --- 0.22286 0.23506 0.23532 0.24166 0.24929 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25010 Eigenvalues --- 0.25042 0.25162 0.29988 0.31134 0.34367 Eigenvalues --- 0.35270 0.35356 0.35616 0.35985 0.36317 Eigenvalues --- 0.36524 0.36739 0.41335 0.42717 0.43147 Eigenvalues --- 0.46512 0.47586 0.47882 0.48272 0.57543 Eigenvalues --- 0.91652 0.95844 0.95964 0.96117 1.00779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.07322560D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51545 0.48455 Iteration 1 RMS(Cart)= 0.00730462 RMS(Int)= 0.00003450 Iteration 2 RMS(Cart)= 0.00005178 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70645 -0.00014 0.00000 0.00023 0.00023 2.70668 R2 2.05102 0.00001 0.00021 -0.00043 -0.00022 2.05080 R3 2.05725 0.00000 0.00023 -0.00048 -0.00026 2.05700 R4 2.05725 0.00001 0.00023 -0.00048 -0.00025 2.05700 R5 2.51830 -0.00022 0.00068 -0.00177 -0.00109 2.51721 R6 2.82824 -0.00014 -0.00094 0.00234 0.00141 2.82965 R7 2.26674 0.00007 -0.00022 0.00037 0.00016 2.26690 R8 2.62597 -0.00003 -0.00031 0.00054 0.00023 2.62620 R9 2.62532 -0.00010 -0.00049 0.00079 0.00030 2.62562 R10 2.61096 -0.00017 -0.00026 0.00049 0.00022 2.61118 R11 2.04462 0.00002 0.00038 -0.00076 -0.00038 2.04423 R12 2.61257 -0.00024 -0.00015 0.00027 0.00012 2.61269 R13 2.79363 -0.00008 -0.00063 0.00159 0.00096 2.79458 R14 2.61014 -0.00018 -0.00005 0.00000 -0.00005 2.61009 R15 2.04190 0.00005 0.00028 -0.00055 -0.00027 2.04164 R16 2.61403 -0.00016 -0.00040 0.00084 0.00044 2.61447 R17 2.79301 -0.00006 -0.00047 0.00133 0.00087 2.79387 R18 2.04216 -0.00001 0.00042 -0.00085 -0.00043 2.04173 R19 2.28700 -0.00002 -0.00021 0.00022 0.00002 2.28701 R20 2.28802 0.00005 -0.00021 0.00027 0.00006 2.28808 R21 2.28752 0.00003 -0.00024 0.00029 0.00005 2.28757 R22 2.28660 0.00006 -0.00026 0.00035 0.00009 2.28669 A1 1.84397 0.00001 0.00005 -0.00012 -0.00007 1.84390 A2 1.91993 -0.00006 0.00020 -0.00045 -0.00025 1.91968 A3 1.92005 -0.00015 0.00011 -0.00049 -0.00038 1.91966 A4 1.93556 0.00005 -0.00014 0.00036 0.00022 1.93579 A5 1.93555 0.00008 -0.00012 0.00037 0.00025 1.93580 A6 1.90813 0.00007 -0.00009 0.00030 0.00021 1.90834 A7 2.00776 -0.00040 0.00140 -0.00276 -0.00136 2.00640 A8 1.95773 0.00021 -0.00030 0.00065 0.00033 1.95805 A9 2.17216 -0.00029 0.00089 -0.00138 -0.00051 2.17165 A10 2.15314 0.00011 -0.00053 0.00088 0.00033 2.15348 A11 2.05505 -0.00003 0.00027 -0.00063 -0.00036 2.05470 A12 2.12448 0.00009 -0.00049 0.00082 0.00033 2.12481 A13 2.10365 -0.00006 0.00022 -0.00019 0.00003 2.10367 A14 2.06958 -0.00001 -0.00012 0.00010 -0.00002 2.06956 A15 2.10185 -0.00001 0.00013 -0.00027 -0.00014 2.10171 A16 2.11176 0.00002 -0.00001 0.00018 0.00017 2.11192 A17 2.14281 0.00007 0.00002 -0.00004 -0.00003 2.14278 A18 2.07470 0.00000 -0.00010 0.00022 0.00013 2.07483 A19 2.06567 -0.00007 0.00008 -0.00018 -0.00010 2.06557 A20 2.03854 -0.00007 -0.00009 0.00023 0.00015 2.03869 A21 2.12284 0.00003 0.00000 0.00001 0.00001 2.12285 A22 2.12180 0.00005 0.00009 -0.00024 -0.00015 2.12165 A23 2.14452 0.00011 0.00003 -0.00006 -0.00003 2.14449 A24 2.06595 -0.00005 -0.00011 0.00019 0.00008 2.06602 A25 2.07272 -0.00006 0.00008 -0.00012 -0.00004 2.07267 A26 2.06727 -0.00004 -0.00006 -0.00003 -0.00009 2.06718 A27 2.11911 0.00002 -0.00013 0.00037 0.00024 2.11935 A28 2.09681 0.00002 0.00019 -0.00034 -0.00015 2.09666 A29 2.04536 0.00007 0.00044 -0.00079 -0.00034 2.04501 A30 2.04396 0.00012 0.00096 -0.00178 -0.00082 2.04315 A31 2.19386 -0.00018 -0.00141 0.00257 0.00116 2.19502 A32 2.04426 0.00002 0.00050 -0.00099 -0.00049 2.04377 A33 2.04428 0.00003 0.00062 -0.00124 -0.00063 2.04365 A34 2.19465 -0.00005 -0.00112 0.00223 0.00110 2.19576 D1 3.14121 0.00000 -0.00002 0.00022 0.00020 3.14141 D2 -1.05191 0.00003 -0.00005 0.00034 0.00029 -1.05161 D3 1.05109 -0.00002 0.00004 0.00011 0.00015 1.05124 D4 -3.13212 -0.00063 -0.00594 -0.00475 -0.01068 3.14039 D5 -0.00881 0.00064 0.00626 0.00416 0.01041 0.00160 D6 3.13381 0.00061 0.00606 0.00389 0.00996 -3.13941 D7 -0.00785 0.00063 0.00635 0.00386 0.01021 0.00236 D8 0.01027 -0.00064 -0.00597 -0.00488 -0.01086 -0.00059 D9 -3.13139 -0.00061 -0.00569 -0.00491 -0.01060 3.14119 D10 -3.14076 0.00004 0.00081 -0.00101 -0.00019 -3.14095 D11 0.00099 0.00002 0.00056 -0.00091 -0.00035 0.00064 D12 0.00091 0.00002 0.00053 -0.00097 -0.00044 0.00046 D13 -3.14054 -0.00001 0.00028 -0.00088 -0.00060 -3.14114 D14 -3.14152 -0.00005 -0.00056 0.00018 -0.00038 3.14129 D15 -0.00004 -0.00003 -0.00040 0.00025 -0.00015 -0.00019 D16 0.00000 -0.00003 -0.00027 0.00015 -0.00012 -0.00012 D17 3.14148 0.00000 -0.00011 0.00022 0.00011 3.14159 D18 -0.00087 0.00000 -0.00037 0.00082 0.00045 -0.00042 D19 3.14043 0.00000 -0.00037 0.00086 0.00049 3.14092 D20 3.14057 0.00002 -0.00012 0.00073 0.00061 3.14118 D21 -0.00131 0.00002 -0.00012 0.00077 0.00065 -0.00066 D22 -0.00010 0.00000 -0.00005 0.00017 0.00012 0.00002 D23 3.14107 0.00000 -0.00009 0.00031 0.00022 3.14129 D24 -3.14140 0.00000 -0.00006 0.00013 0.00007 -3.14132 D25 -0.00024 0.00000 -0.00009 0.00027 0.00018 -0.00006 D26 -3.12416 -0.00004 0.00617 -0.01558 -0.00941 -3.13356 D27 0.01729 -0.00005 0.00624 -0.02022 -0.01398 0.00331 D28 0.01716 -0.00004 0.00617 -0.01554 -0.00937 0.00779 D29 -3.12458 -0.00004 0.00625 -0.02019 -0.01394 -3.13852 D30 0.00107 -0.00002 0.00033 -0.00105 -0.00072 0.00035 D31 -3.14066 -0.00002 0.00036 -0.00105 -0.00069 -3.14135 D32 -3.14009 -0.00002 0.00037 -0.00119 -0.00082 -3.14092 D33 0.00136 -0.00002 0.00040 -0.00119 -0.00079 0.00057 D34 -0.00103 0.00003 -0.00018 0.00091 0.00073 -0.00030 D35 3.14068 0.00000 -0.00034 0.00083 0.00050 3.14118 D36 3.14070 0.00003 -0.00021 0.00090 0.00070 3.14140 D37 -0.00078 0.00000 -0.00036 0.00083 0.00047 -0.00031 D38 0.00556 0.00011 0.00128 -0.00458 -0.00330 0.00226 D39 -3.13401 -0.00014 0.00293 -0.00757 -0.00464 -3.13865 D40 -3.13617 0.00012 0.00131 -0.00458 -0.00327 -3.13943 D41 0.00745 -0.00014 0.00296 -0.00757 -0.00461 0.00284 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.038601 0.001800 NO RMS Displacement 0.007299 0.001200 NO Predicted change in Energy=-2.114791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019200 0.002632 -0.001163 2 8 0 -0.011370 0.000575 1.430822 3 6 0 1.184017 0.001542 2.018538 4 6 0 1.079747 0.000956 3.512289 5 6 0 2.261897 0.004546 4.242933 6 6 0 2.186173 0.003289 5.622635 7 6 0 0.984403 -0.000900 6.306193 8 6 0 -0.166547 -0.003884 5.542633 9 6 0 -0.149868 -0.003235 4.159217 10 1 0 -1.077721 -0.006057 3.605656 11 7 0 -1.471154 -0.008079 6.238198 12 8 0 -1.452278 -0.006224 7.448284 13 8 0 -2.464522 -0.013807 5.545937 14 1 0 0.946714 -0.002100 7.385923 15 7 0 3.440004 0.006224 6.406748 16 8 0 3.336200 -0.003631 7.612780 17 8 0 4.478441 0.013180 5.785580 18 1 0 3.218245 0.008233 3.737370 19 8 0 2.229190 0.005516 1.429799 20 1 0 -1.019329 0.001326 -0.316114 21 1 0 0.533247 0.892051 -0.361105 22 1 0 0.536244 -0.884044 -0.363577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432313 0.000000 3 C 2.331522 1.332052 0.000000 4 C 3.670029 2.350116 1.497386 0.000000 5 C 4.800214 3.616038 2.471794 1.389724 0.000000 6 C 6.026847 4.732917 3.740833 2.382802 1.381779 7 C 6.380782 4.976024 4.292299 2.795531 2.426739 8 C 5.546911 4.114741 3.774029 2.382345 2.754384 9 C 4.163818 2.731911 2.522256 1.389419 2.413230 10 H 3.769941 2.422200 2.763053 2.159499 3.399895 11 N 6.414896 5.024133 4.985534 3.733331 4.232837 12 O 7.593391 6.187577 6.035913 4.680092 4.906066 13 O 6.077785 4.790860 5.074900 4.086292 4.902774 14 H 7.445089 6.031680 5.372629 3.875919 3.407071 15 N 7.263831 6.055730 4.934155 3.734801 2.463744 16 O 8.305098 7.030138 5.993951 4.680344 3.536956 17 O 7.305569 6.254796 5.004394 4.088902 2.700536 18 H 4.920422 3.968707 2.663177 2.150323 1.081762 19 O 2.632816 2.240566 1.199591 2.378657 2.813325 20 H 1.085236 2.016870 3.210193 4.366096 5.617061 21 H 1.088517 2.074208 2.622825 4.011969 4.997306 22 H 1.088519 2.074199 2.622660 4.012600 4.998741 6 7 8 9 10 6 C 0.000000 7 C 1.382577 0.000000 8 C 2.354090 1.381201 0.000000 9 C 2.756578 2.428185 1.383517 0.000000 10 H 3.836834 3.397835 2.140589 1.080439 0.000000 11 N 3.708785 2.456509 1.478455 2.463328 2.661779 12 O 4.070799 2.691062 2.298829 3.537548 3.860839 13 O 4.651358 3.531747 2.297999 2.698282 2.384946 14 H 2.155335 1.080388 2.153386 3.407950 4.288213 15 N 1.478829 2.457670 3.708639 4.235406 5.315647 16 O 2.298540 2.690376 4.068751 4.907113 5.961522 17 O 2.298073 3.532639 4.651368 4.905768 5.968531 18 H 2.149285 3.404260 3.836136 3.394447 4.298009 19 O 4.193058 5.032769 4.759732 3.620735 3.958554 20 H 6.748629 6.918807 5.920488 4.559010 3.922212 21 H 6.271141 6.741941 6.012199 4.658486 4.374587 22 H 6.272509 6.742894 6.012646 4.658566 4.373849 11 12 13 14 15 11 N 0.000000 12 O 1.210235 0.000000 13 O 1.210800 2.154905 0.000000 14 H 2.676452 2.399806 3.875850 0.000000 15 N 4.914070 5.001937 5.966978 2.678684 0.000000 16 O 5.000014 4.791303 6.157947 2.400231 1.210530 17 O 5.966824 6.159415 6.947149 3.877425 1.210062 18 H 5.314590 5.965306 5.963660 4.297895 2.678575 19 O 6.067408 7.055176 6.242908 6.092637 5.122119 20 H 6.569873 7.776463 6.037587 7.949007 8.067376 21 H 6.955477 8.107760 6.685832 7.809412 7.418745 22 H 6.955602 8.108635 6.684629 7.810318 7.420358 16 17 18 19 20 16 O 0.000000 17 O 2.154914 0.000000 18 H 3.877223 2.404845 0.000000 19 O 6.281306 4.902246 2.510602 0.000000 20 H 9.046436 8.213177 5.864113 3.687968 0.000000 21 H 8.499508 7.356542 4.978740 2.620974 1.790505 22 H 8.499244 7.359216 4.980668 2.621752 1.790515 21 22 21 H 0.000000 22 H 1.776099 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -4.618801 0.013922 -0.000688 2 8 0 -3.221424 0.328337 -0.000199 3 6 0 -2.407965 -0.726482 0.001637 4 6 0 -0.964694 -0.327570 0.000381 5 6 0 -0.013787 -1.341033 -0.000591 6 6 0 1.323379 -0.992750 -0.000978 7 6 0 1.754594 0.320861 -0.000925 8 6 0 0.777624 1.297205 -0.000436 9 6 0 -0.574910 1.006054 0.000394 10 1 0 -1.301749 1.805463 0.001141 11 7 0 1.200180 2.713988 -0.000683 12 8 0 2.389900 2.935854 -0.003736 13 8 0 0.324393 3.550062 0.002926 14 1 0 2.805321 0.572279 -0.000950 15 7 0 2.340928 -2.065842 -0.001146 16 8 0 3.502310 -1.724512 0.007165 17 8 0 1.938413 -3.206991 -0.004497 18 1 0 -0.319306 -2.378755 -0.001026 19 8 0 -2.777359 -1.867782 0.001254 20 1 0 -5.133770 0.969193 -0.002019 21 1 0 -4.869856 -0.564049 -0.888263 22 1 0 -4.870889 -0.562145 0.887835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5883026 0.4120717 0.2427025 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1071.5100798765 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.02D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.28D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124365/Gau-29592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000020 0.000525 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -869.062336237 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0032 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 -0.000086104 -0.000006096 0.000036017 2 8 -0.000166493 -0.000127258 -0.000259995 3 6 0.000121169 0.000410898 0.000748888 4 6 -0.000014896 -0.000128321 -0.000354017 5 6 -0.000229255 0.000025909 0.000321652 6 6 -0.000136652 0.000200553 -0.000085680 7 6 0.000057163 -0.000003184 -0.000202466 8 6 0.000164733 0.000029291 -0.000223802 9 6 0.000265322 -0.000006031 0.000290836 10 1 -0.000109120 0.000000914 -0.000108557 11 7 0.000695587 -0.000119116 -0.000407585 12 8 -0.000345633 0.000033952 -0.000153555 13 8 -0.000190771 0.000047683 0.000379616 14 1 0.000006803 0.000014750 0.000154392 15 7 -0.000567153 -0.000762679 -0.000354832 16 8 0.000266764 0.000289163 -0.000090232 17 8 0.000051558 0.000263472 0.000312620 18 1 0.000144082 -0.000014295 -0.000073244 19 8 0.000020513 -0.000152901 0.000046426 20 1 -0.000070145 -0.000001376 -0.000019938 21 1 0.000062839 0.000072988 0.000025240 22 1 0.000059687 -0.000068314 0.000018217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762679 RMS 0.000245687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608238 RMS 0.000160647 Search for a local minimum. Step number 9 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 DE= -1.41D-05 DEPred=-2.11D-05 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 8.4090D-02 1.0841D-01 Trust test= 6.67D-01 RLast= 3.61D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00372 0.00616 0.00987 0.01245 0.01749 Eigenvalues --- 0.01798 0.01804 0.02132 0.02183 0.02209 Eigenvalues --- 0.02235 0.02266 0.02268 0.02438 0.06796 Eigenvalues --- 0.09978 0.10304 0.10673 0.12178 0.15942 Eigenvalues --- 0.15999 0.16000 0.16006 0.16016 0.16133 Eigenvalues --- 0.22933 0.23515 0.23660 0.24751 0.24955 Eigenvalues --- 0.25000 0.25000 0.25000 0.25003 0.25010 Eigenvalues --- 0.25041 0.26991 0.30779 0.33192 0.34368 Eigenvalues --- 0.35356 0.35367 0.35635 0.36326 0.36505 Eigenvalues --- 0.36721 0.37612 0.41569 0.43105 0.43305 Eigenvalues --- 0.46528 0.47625 0.47954 0.51248 0.57496 Eigenvalues --- 0.92318 0.95858 0.95980 0.96105 1.00824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.33755318D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.63593 0.18663 0.17744 Iteration 1 RMS(Cart)= 0.00116578 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70668 -0.00007 -0.00008 -0.00024 -0.00032 2.70636 R2 2.05080 0.00008 0.00016 0.00002 0.00018 2.05098 R3 2.05700 0.00008 0.00018 0.00001 0.00018 2.05718 R4 2.05700 0.00007 0.00018 0.00000 0.00018 2.05718 R5 2.51721 0.00031 0.00065 -0.00005 0.00059 2.51780 R6 2.82965 -0.00061 -0.00086 -0.00073 -0.00159 2.82806 R7 2.26690 -0.00001 -0.00014 0.00013 -0.00001 2.26689 R8 2.62620 -0.00014 -0.00020 -0.00001 -0.00021 2.62599 R9 2.62562 -0.00031 -0.00029 -0.00014 -0.00042 2.62520 R10 2.61118 -0.00031 -0.00018 -0.00030 -0.00047 2.61071 R11 2.04423 0.00016 0.00028 0.00007 0.00035 2.04458 R12 2.61269 -0.00031 -0.00010 -0.00041 -0.00050 2.61219 R13 2.79458 -0.00028 -0.00058 -0.00030 -0.00088 2.79370 R14 2.61009 -0.00019 0.00000 -0.00027 -0.00027 2.60982 R15 2.04164 0.00015 0.00020 0.00012 0.00032 2.04196 R16 2.61447 -0.00036 -0.00031 -0.00031 -0.00062 2.61385 R17 2.79387 -0.00023 -0.00049 -0.00030 -0.00079 2.79309 R18 2.04173 0.00015 0.00031 0.00000 0.00031 2.04204 R19 2.28701 -0.00015 -0.00008 0.00005 -0.00003 2.28698 R20 2.28808 -0.00007 -0.00010 0.00011 0.00001 2.28809 R21 2.28757 -0.00012 -0.00011 0.00009 -0.00002 2.28755 R22 2.28669 -0.00011 -0.00013 0.00011 -0.00002 2.28667 A1 1.84390 0.00002 0.00004 0.00010 0.00015 1.84405 A2 1.91968 -0.00007 0.00016 -0.00046 -0.00030 1.91938 A3 1.91966 -0.00006 0.00018 -0.00045 -0.00027 1.91939 A4 1.93579 0.00004 -0.00013 0.00030 0.00017 1.93595 A5 1.93580 0.00003 -0.00014 0.00030 0.00017 1.93597 A6 1.90834 0.00004 -0.00011 0.00019 0.00008 1.90842 A7 2.00640 0.00011 0.00101 -0.00092 0.00009 2.00649 A8 1.95805 0.00006 -0.00023 0.00050 0.00028 1.95834 A9 2.17165 0.00002 0.00051 -0.00079 -0.00027 2.17139 A10 2.15348 -0.00008 -0.00031 0.00029 -0.00001 2.15346 A11 2.05470 0.00004 0.00023 -0.00006 0.00017 2.05487 A12 2.12481 -0.00004 -0.00030 0.00026 -0.00004 2.12478 A13 2.10367 0.00000 0.00007 -0.00021 -0.00014 2.10354 A14 2.06956 -0.00003 -0.00004 0.00004 0.00000 2.06956 A15 2.10171 0.00001 0.00010 -0.00006 0.00004 2.10174 A16 2.11192 0.00002 -0.00006 0.00002 -0.00004 2.11188 A17 2.14278 0.00007 0.00002 0.00023 0.00025 2.14303 A18 2.07483 -0.00003 -0.00008 -0.00002 -0.00011 2.07473 A19 2.06557 -0.00004 0.00007 -0.00021 -0.00014 2.06543 A20 2.03869 -0.00011 -0.00009 -0.00034 -0.00042 2.03827 A21 2.12285 0.00003 0.00000 0.00009 0.00009 2.12294 A22 2.12165 0.00008 0.00009 0.00025 0.00033 2.12198 A23 2.14449 0.00012 0.00002 0.00036 0.00038 2.14487 A24 2.06602 -0.00008 -0.00007 -0.00018 -0.00024 2.06578 A25 2.07267 -0.00004 0.00004 -0.00018 -0.00014 2.07254 A26 2.06718 -0.00005 0.00001 -0.00008 -0.00007 2.06711 A27 2.11935 -0.00001 -0.00013 -0.00001 -0.00014 2.11921 A28 2.09666 0.00006 0.00013 0.00009 0.00021 2.09687 A29 2.04501 0.00018 0.00029 0.00021 0.00050 2.04551 A30 2.04315 0.00039 0.00065 0.00045 0.00110 2.04425 A31 2.19502 -0.00058 -0.00094 -0.00066 -0.00160 2.19343 A32 2.04377 0.00019 0.00036 0.00015 0.00051 2.04428 A33 2.04365 0.00024 0.00045 0.00021 0.00066 2.04431 A34 2.19576 -0.00042 -0.00081 -0.00034 -0.00115 2.19460 D1 3.14141 0.00000 -0.00008 0.00005 -0.00003 3.14138 D2 -1.05161 0.00002 -0.00013 0.00022 0.00010 -1.05151 D3 1.05124 -0.00002 -0.00004 -0.00013 -0.00017 1.05107 D4 3.14039 0.00010 0.00171 -0.00036 0.00135 -3.14145 D5 0.00160 -0.00010 -0.00150 0.00011 -0.00139 0.00021 D6 -3.13941 -0.00010 -0.00141 -0.00005 -0.00145 -3.14087 D7 0.00236 -0.00010 -0.00139 -0.00011 -0.00151 0.00085 D8 -0.00059 0.00010 0.00177 -0.00052 0.00124 0.00066 D9 3.14119 0.00009 0.00178 -0.00059 0.00119 -3.14081 D10 -3.14095 -0.00001 0.00037 -0.00040 -0.00003 -3.14098 D11 0.00064 -0.00001 0.00033 -0.00038 -0.00005 0.00059 D12 0.00046 -0.00001 0.00036 -0.00033 0.00002 0.00049 D13 -3.14114 -0.00001 0.00032 -0.00031 0.00001 -3.14113 D14 3.14129 0.00001 -0.00007 0.00015 0.00008 3.14137 D15 -0.00019 0.00001 -0.00009 0.00011 0.00002 -0.00017 D16 -0.00012 0.00001 -0.00005 0.00008 0.00003 -0.00009 D17 3.14159 0.00000 -0.00008 0.00004 -0.00004 3.14155 D18 -0.00042 0.00000 -0.00030 0.00028 -0.00002 -0.00044 D19 3.14092 0.00000 -0.00031 0.00041 0.00009 3.14102 D20 3.14118 0.00000 -0.00026 0.00027 0.00000 3.14118 D21 -0.00066 0.00000 -0.00028 0.00039 0.00011 -0.00055 D22 0.00002 0.00001 -0.00006 0.00002 -0.00004 -0.00002 D23 3.14129 0.00001 -0.00011 0.00020 0.00009 3.14137 D24 -3.14132 0.00001 -0.00005 -0.00010 -0.00015 -3.14147 D25 -0.00006 0.00001 -0.00010 0.00007 -0.00003 -0.00008 D26 -3.13356 -0.00029 0.00568 -0.00612 -0.00043 -3.13400 D27 0.00331 0.00027 0.00738 -0.00306 0.00432 0.00763 D28 0.00779 -0.00029 0.00567 -0.00600 -0.00033 0.00746 D29 -3.13852 0.00027 0.00736 -0.00294 0.00443 -3.13410 D30 0.00035 -0.00001 0.00038 -0.00029 0.00009 0.00044 D31 -3.14135 -0.00001 0.00038 -0.00025 0.00013 -3.14122 D32 -3.14092 -0.00001 0.00043 -0.00047 -0.00003 -3.14095 D33 0.00057 -0.00001 0.00043 -0.00043 0.00001 0.00058 D34 -0.00030 0.00000 -0.00033 0.00024 -0.00009 -0.00039 D35 3.14118 0.00001 -0.00030 0.00028 -0.00002 3.14115 D36 3.14140 0.00000 -0.00033 0.00020 -0.00012 3.14127 D37 -0.00031 0.00000 -0.00030 0.00024 -0.00006 -0.00037 D38 0.00226 0.00004 0.00167 -0.00063 0.00104 0.00330 D39 -3.13865 -0.00005 0.00276 -0.00267 0.00009 -3.13856 D40 -3.13943 0.00004 0.00167 -0.00059 0.00108 -3.13836 D41 0.00284 -0.00005 0.00276 -0.00263 0.00013 0.00297 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.006193 0.001800 NO RMS Displacement 0.001166 0.001200 YES Predicted change in Energy=-4.230381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019099 0.002034 -0.000674 2 8 0 -0.011650 0.000983 1.431137 3 6 0 1.183888 0.003074 2.019254 4 6 0 1.079775 0.001627 3.512174 5 6 0 2.261756 0.004465 4.242890 6 6 0 2.185901 0.002441 5.622333 7 6 0 0.984460 -0.001778 6.305928 8 6 0 -0.166158 -0.003930 5.542122 9 6 0 -0.149622 -0.002556 4.159032 10 1 0 -1.077556 -0.004765 3.605284 11 7 0 -1.470425 -0.007961 6.237440 12 8 0 -1.452200 -0.005594 7.447517 13 8 0 -2.464533 -0.013057 5.546231 14 1 0 0.946822 -0.003506 7.385828 15 7 0 3.439341 0.004694 6.406199 16 8 0 3.336146 -0.005355 7.612270 17 8 0 4.478151 0.016458 5.785748 18 1 0 3.218340 0.008154 3.737379 19 8 0 2.229032 0.005873 1.430464 20 1 0 -1.019435 -0.000140 -0.315937 21 1 0 0.532851 0.891624 -0.360908 22 1 0 0.536952 -0.884676 -0.362134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432141 0.000000 3 C 2.331704 1.332365 0.000000 4 C 3.669487 2.349877 1.496546 0.000000 5 C 4.799724 3.615845 2.471104 1.389615 0.000000 6 C 6.026046 4.732373 3.739814 2.382496 1.381529 7 C 6.380060 4.975523 4.291314 2.795382 2.426449 8 C 5.545895 4.113891 3.772701 2.381821 2.753696 9 C 4.163129 2.731385 2.521296 1.389195 2.412846 10 H 3.769036 2.421385 2.762188 2.159349 3.399651 11 N 6.413489 5.022813 4.983833 3.732384 4.231732 12 O 7.592122 6.186441 6.034490 4.679517 4.905426 13 O 6.077566 4.790702 5.074525 4.086530 4.902735 14 H 7.444536 6.031338 5.371812 3.875939 3.406931 15 N 7.262650 6.054799 4.932784 3.734025 2.463050 16 O 8.304203 7.029523 5.992839 4.679963 3.536543 17 O 7.305206 6.254693 5.003881 4.088804 2.700549 18 H 4.920185 3.968833 2.662888 2.150400 1.081946 19 O 2.632865 2.240687 1.199586 2.377882 2.812616 20 H 1.085333 2.016904 3.210570 4.365904 5.616862 21 H 1.088614 2.073921 2.622698 4.011482 4.997111 22 H 1.088614 2.073928 2.622525 4.011291 4.997176 6 7 8 9 10 6 C 0.000000 7 C 1.382310 0.000000 8 C 2.353435 1.381060 0.000000 9 C 2.756074 2.428025 1.383190 0.000000 10 H 3.836494 3.397852 2.140558 1.080603 0.000000 11 N 3.707720 2.455848 1.478037 2.462586 2.661315 12 O 4.070275 2.690827 2.298790 3.537068 3.860454 13 O 4.651083 3.531688 2.298397 2.698748 2.385591 14 H 2.155289 1.080557 2.153596 3.407991 4.288429 15 N 1.478365 2.456936 3.707604 4.234438 5.314844 16 O 2.298473 2.690162 4.068372 4.906673 5.961267 17 O 2.298110 3.532251 4.650739 4.905390 5.968312 18 H 2.149189 3.404080 3.835632 3.394271 4.297946 19 O 4.192092 5.031816 4.758442 3.619828 3.957712 20 H 6.748128 6.918432 5.919878 4.558720 3.921655 21 H 6.270757 6.741575 6.011356 4.657810 4.373512 22 H 6.270554 6.741130 6.010850 4.657302 4.372790 11 12 13 14 15 11 N 0.000000 12 O 1.210216 0.000000 13 O 1.210804 2.154011 0.000000 14 H 2.676172 2.399815 3.875765 0.000000 15 N 4.912681 5.001162 5.966204 2.678132 0.000000 16 O 4.999329 4.791180 6.157635 2.400032 1.210520 17 O 5.965750 6.158816 6.946877 3.876976 1.210051 18 H 5.313669 5.964835 5.963844 4.297803 2.677957 19 O 6.065739 7.053830 6.242551 6.091840 5.120819 20 H 6.568882 7.775508 6.037672 7.948797 8.066462 21 H 6.954176 8.106598 6.685585 7.809261 7.418091 22 H 6.953601 8.106797 6.684116 7.808673 7.417895 16 17 18 19 20 16 O 0.000000 17 O 2.154259 0.000000 18 H 3.876705 2.404789 0.000000 19 O 6.280172 4.901749 2.510098 0.000000 20 H 9.045860 8.213056 5.864143 3.688155 0.000000 21 H 8.499095 7.356133 4.978788 2.621183 1.790769 22 H 8.497048 7.358094 4.979257 2.620996 1.790776 21 22 21 H 0.000000 22 H 1.776305 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -4.618271 0.013134 0.000420 2 8 0 -3.221166 0.327979 -0.000203 3 6 0 -2.407066 -0.726742 0.000456 4 6 0 -0.964661 -0.327846 -0.000048 5 6 0 -0.013505 -1.340927 -0.000332 6 6 0 1.323308 -0.992287 -0.000053 7 6 0 1.754352 0.321099 -0.000010 8 6 0 0.777004 1.296863 -0.000285 9 6 0 -0.575179 1.005633 -0.000079 10 1 0 -1.302385 1.804930 0.000102 11 7 0 1.199089 2.713351 -0.000737 12 8 0 2.388623 2.936100 -0.004392 13 8 0 0.324010 3.550175 0.002297 14 1 0 2.805204 0.572723 0.000414 15 7 0 2.340762 -2.064830 0.000392 16 8 0 3.502235 -1.723846 0.008811 17 8 0 1.939260 -3.206300 -0.007728 18 1 0 -0.318709 -2.378934 -0.000740 19 8 0 -2.776276 -1.868097 0.001283 20 1 0 -5.133746 0.968242 -0.000012 21 1 0 -4.869616 -0.564664 -0.887304 22 1 0 -4.869078 -0.563582 0.889000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5884322 0.4121986 0.2427689 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1071.6421100858 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.02D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.27D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124365/Gau-29592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000002 -0.000103 Ang= -0.01 deg. 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(RM062X) = -869.062340950 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0032 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 -0.000015657 0.000001238 -0.000027724 2 8 -0.000037242 -0.000010359 -0.000029147 3 6 -0.000006172 0.000023096 0.000203919 4 6 0.000010145 -0.000003173 -0.000121637 5 6 -0.000020600 0.000016076 0.000083865 6 6 -0.000003120 -0.000006889 -0.000022714 7 6 -0.000011638 -0.000018357 0.000001622 8 6 -0.000001029 -0.000010335 -0.000045609 9 6 0.000035345 -0.000005470 0.000063556 10 1 -0.000030041 0.000002901 -0.000027239 11 7 0.000107581 0.000037191 -0.000069254 12 8 -0.000025991 -0.000022296 0.000007792 13 8 -0.000035420 -0.000008508 -0.000002464 14 1 -0.000007152 0.000008397 0.000028328 15 7 -0.000103280 0.000029578 -0.000053668 16 8 0.000017792 0.000009140 0.000004275 17 8 0.000010960 -0.000027573 0.000032622 18 1 0.000029491 -0.000011107 -0.000013068 19 8 0.000049658 -0.000004424 0.000001471 20 1 -0.000002969 0.000000314 -0.000003880 21 1 0.000020076 0.000011878 -0.000005587 22 1 0.000019263 -0.000011319 -0.000005459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203919 RMS 0.000042845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142031 RMS 0.000027783 Search for a local minimum. Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 10 DE= -4.71D-06 DEPred=-4.23D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.08D-03 DXNew= 1.4142D-01 2.4226D-02 Trust test= 1.11D+00 RLast= 8.08D-03 DXMaxT set to 8.41D-02 ITU= 1 1 -1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00358 0.00616 0.00986 0.01245 0.01749 Eigenvalues --- 0.01798 0.01804 0.02130 0.02183 0.02208 Eigenvalues --- 0.02232 0.02266 0.02268 0.02438 0.06942 Eigenvalues --- 0.10308 0.10673 0.11976 0.12351 0.15943 Eigenvalues --- 0.15995 0.16000 0.16004 0.16016 0.16172 Eigenvalues --- 0.22669 0.23505 0.23515 0.24660 0.24967 Eigenvalues --- 0.24994 0.25000 0.25000 0.25002 0.25013 Eigenvalues --- 0.25025 0.27679 0.30170 0.32273 0.34376 Eigenvalues --- 0.35337 0.35356 0.35627 0.36311 0.36524 Eigenvalues --- 0.36611 0.37578 0.41653 0.43120 0.43408 Eigenvalues --- 0.46537 0.47648 0.47967 0.49571 0.57641 Eigenvalues --- 0.92371 0.95848 0.95989 0.96119 1.00851 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.47927253D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11445 -0.08017 -0.01852 -0.01576 Iteration 1 RMS(Cart)= 0.00155573 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70636 0.00003 -0.00003 0.00014 0.00011 2.70646 R2 2.05098 0.00001 0.00001 0.00002 0.00002 2.05101 R3 2.05718 0.00002 0.00000 0.00002 0.00003 2.05721 R4 2.05718 0.00001 0.00000 0.00002 0.00003 2.05721 R5 2.51780 0.00009 0.00001 0.00006 0.00007 2.51788 R6 2.82806 -0.00014 -0.00010 -0.00026 -0.00036 2.82770 R7 2.26689 0.00004 0.00001 0.00005 0.00006 2.26695 R8 2.62599 0.00000 -0.00001 0.00002 0.00002 2.62601 R9 2.62520 -0.00004 -0.00002 -0.00005 -0.00008 2.62512 R10 2.61071 -0.00005 -0.00004 -0.00008 -0.00012 2.61059 R11 2.04458 0.00003 0.00001 0.00006 0.00008 2.04466 R12 2.61219 -0.00003 -0.00005 -0.00002 -0.00007 2.61212 R13 2.79370 -0.00007 -0.00005 -0.00009 -0.00014 2.79356 R14 2.60982 -0.00002 -0.00003 -0.00004 -0.00007 2.60975 R15 2.04196 0.00003 0.00002 0.00005 0.00007 2.04203 R16 2.61385 -0.00007 -0.00004 -0.00009 -0.00013 2.61372 R17 2.79309 -0.00008 -0.00005 -0.00014 -0.00019 2.79290 R18 2.04204 0.00004 0.00001 0.00007 0.00008 2.04213 R19 2.28698 0.00001 0.00000 0.00002 0.00002 2.28700 R20 2.28809 0.00002 0.00001 0.00003 0.00004 2.28813 R21 2.28755 0.00000 0.00001 0.00000 0.00000 2.28755 R22 2.28667 0.00000 0.00001 0.00001 0.00001 2.28668 A1 1.84405 -0.00001 0.00001 -0.00007 -0.00006 1.84399 A2 1.91938 0.00000 -0.00005 0.00001 -0.00004 1.91934 A3 1.91939 0.00000 -0.00005 0.00001 -0.00004 1.91935 A4 1.93595 0.00000 0.00003 0.00002 0.00005 1.93601 A5 1.93597 0.00000 0.00003 0.00002 0.00005 1.93602 A6 1.90842 0.00000 0.00002 0.00000 0.00002 1.90844 A7 2.00649 0.00007 -0.00008 0.00026 0.00018 2.00667 A8 1.95834 0.00001 0.00005 0.00003 0.00009 1.95842 A9 2.17139 0.00002 -0.00008 0.00008 0.00000 2.17139 A10 2.15346 -0.00003 0.00003 -0.00011 -0.00009 2.15338 A11 2.05487 0.00002 0.00000 0.00006 0.00006 2.05493 A12 2.12478 -0.00001 0.00002 -0.00005 -0.00003 2.12475 A13 2.10354 -0.00001 -0.00002 -0.00001 -0.00003 2.10351 A14 2.06956 -0.00001 0.00000 -0.00003 -0.00002 2.06954 A15 2.10174 0.00000 -0.00001 -0.00003 -0.00003 2.10171 A16 2.11188 0.00001 0.00000 0.00005 0.00005 2.11194 A17 2.14303 0.00002 0.00003 0.00008 0.00011 2.14314 A18 2.07473 -0.00002 0.00000 -0.00006 -0.00007 2.07466 A19 2.06543 0.00000 -0.00002 -0.00002 -0.00004 2.06539 A20 2.03827 -0.00003 -0.00004 -0.00013 -0.00017 2.03810 A21 2.12294 0.00001 0.00001 0.00006 0.00007 2.12301 A22 2.12198 0.00002 0.00003 0.00007 0.00010 2.12208 A23 2.14487 0.00003 0.00004 0.00012 0.00017 2.14503 A24 2.06578 -0.00001 -0.00002 -0.00004 -0.00006 2.06572 A25 2.07254 -0.00002 -0.00002 -0.00009 -0.00011 2.07243 A26 2.06711 -0.00001 -0.00001 -0.00004 -0.00005 2.06706 A27 2.11921 0.00000 0.00000 0.00002 0.00002 2.11923 A28 2.09687 0.00001 0.00001 0.00002 0.00003 2.09690 A29 2.04551 0.00001 0.00003 -0.00002 0.00001 2.04553 A30 2.04425 0.00002 0.00007 -0.00003 0.00003 2.04428 A31 2.19343 -0.00003 -0.00010 0.00005 -0.00005 2.19338 A32 2.04428 0.00002 0.00002 0.00003 0.00005 2.04433 A33 2.04431 0.00002 0.00003 0.00002 0.00005 2.04436 A34 2.19460 -0.00004 -0.00006 -0.00004 -0.00010 2.19450 D1 3.14138 0.00000 0.00000 0.00005 0.00006 3.14144 D2 -1.05151 0.00000 0.00002 0.00004 0.00007 -1.05145 D3 1.05107 0.00000 -0.00002 0.00006 0.00005 1.05112 D4 -3.14145 0.00000 -0.00002 -0.00004 -0.00006 -3.14151 D5 0.00021 -0.00001 -0.00001 -0.00014 -0.00014 0.00007 D6 -3.14087 -0.00001 -0.00002 -0.00034 -0.00036 -3.14123 D7 0.00085 -0.00001 -0.00003 -0.00039 -0.00042 0.00044 D8 0.00066 0.00000 -0.00004 -0.00024 -0.00028 0.00038 D9 -3.14081 0.00000 -0.00004 -0.00029 -0.00033 -3.14114 D10 -3.14098 -0.00001 -0.00004 -0.00035 -0.00039 -3.14137 D11 0.00059 -0.00001 -0.00004 -0.00034 -0.00037 0.00022 D12 0.00049 -0.00001 -0.00003 -0.00030 -0.00033 0.00016 D13 -3.14113 0.00000 -0.00003 -0.00029 -0.00031 -3.14144 D14 3.14137 0.00000 0.00001 0.00013 0.00015 3.14151 D15 -0.00017 0.00000 0.00001 0.00010 0.00011 -0.00006 D16 -0.00009 0.00000 0.00001 0.00008 0.00009 -0.00001 D17 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14158 D18 -0.00044 0.00000 0.00003 0.00025 0.00028 -0.00016 D19 3.14102 0.00001 0.00004 0.00031 0.00035 3.14136 D20 3.14118 0.00000 0.00002 0.00024 0.00026 3.14144 D21 -0.00055 0.00001 0.00004 0.00029 0.00033 -0.00022 D22 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 D23 3.14137 0.00000 0.00002 0.00012 0.00014 3.14151 D24 -3.14147 0.00000 -0.00001 -0.00003 -0.00004 -3.14151 D25 -0.00008 0.00000 0.00001 0.00007 0.00007 -0.00001 D26 -3.13400 -0.00001 -0.00057 -0.00430 -0.00487 -3.13887 D27 0.00763 -0.00003 -0.00019 -0.00457 -0.00476 0.00287 D28 0.00746 -0.00001 -0.00056 -0.00425 -0.00481 0.00266 D29 -3.13410 -0.00003 -0.00017 -0.00452 -0.00470 -3.13879 D30 0.00044 0.00000 -0.00002 -0.00027 -0.00029 0.00015 D31 -3.14122 0.00000 -0.00002 -0.00024 -0.00026 -3.14147 D32 -3.14095 -0.00001 -0.00004 -0.00036 -0.00041 -3.14135 D33 0.00058 -0.00001 -0.00004 -0.00033 -0.00037 0.00021 D34 -0.00039 0.00000 0.00002 0.00022 0.00024 -0.00015 D35 3.14115 0.00000 0.00003 0.00025 0.00027 3.14142 D36 3.14127 0.00000 0.00002 0.00019 0.00020 3.14147 D37 -0.00037 0.00000 0.00002 0.00022 0.00024 -0.00014 D38 0.00330 -0.00002 -0.00004 -0.00178 -0.00181 0.00149 D39 -3.13856 0.00001 -0.00024 -0.00146 -0.00170 -3.14026 D40 -3.13836 -0.00002 -0.00003 -0.00175 -0.00178 -3.14014 D41 0.00297 0.00001 -0.00024 -0.00143 -0.00167 0.00130 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.010764 0.001800 NO RMS Displacement 0.001556 0.001200 NO Predicted change in Energy=-2.966231D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018975 0.002215 -0.000641 2 8 0 -0.011622 0.000852 1.431231 3 6 0 1.183907 0.003252 2.019451 4 6 0 1.079830 0.001537 3.512180 5 6 0 2.261786 0.004216 4.242952 6 6 0 2.185842 0.002417 5.622329 7 6 0 0.984458 -0.001750 6.305956 8 6 0 -0.166028 -0.004120 5.542021 9 6 0 -0.149541 -0.002668 4.159001 10 1 0 -1.077515 -0.004802 3.605235 11 7 0 -1.470256 -0.008437 6.237196 12 8 0 -1.452130 -0.008050 7.447287 13 8 0 -2.464359 -0.011890 5.545934 14 1 0 0.946786 -0.003171 7.385891 15 7 0 3.439216 0.004950 6.406157 16 8 0 3.336055 0.000341 7.612266 17 8 0 4.478093 0.011605 5.785726 18 1 0 3.218414 0.007630 3.737436 19 8 0 2.229121 0.006412 1.430720 20 1 0 -1.019621 -0.000210 -0.315739 21 1 0 0.532440 0.892057 -0.360707 22 1 0 0.537083 -0.884280 -0.362306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432199 0.000000 3 C 2.331918 1.332404 0.000000 4 C 3.669512 2.349812 1.496353 0.000000 5 C 4.799822 3.615823 2.470988 1.389624 0.000000 6 C 6.026035 4.732246 3.739599 2.382434 1.381467 7 C 6.380073 4.975452 4.291145 2.795405 2.426434 8 C 5.545752 4.113692 3.772384 2.381690 2.753530 9 C 4.163057 2.731257 2.521070 1.389155 2.412798 10 H 3.768910 2.421250 2.762029 2.159360 3.399661 11 N 6.413153 5.022450 4.983382 3.732125 4.231466 12 O 7.591831 6.186120 6.034089 4.679315 4.905210 13 O 6.077141 4.790288 5.074067 4.086271 4.902495 14 H 7.444576 6.031297 5.371680 3.875999 3.406955 15 N 7.262583 6.054601 4.932505 3.733875 2.462884 16 O 8.304178 7.029377 5.992606 4.679878 3.536431 17 O 7.305194 6.254541 5.003654 4.088680 2.700412 18 H 4.920331 3.968849 2.662838 2.150423 1.081987 19 O 2.633165 2.240750 1.199619 2.377681 2.812422 20 H 1.085345 2.016920 3.210710 4.365851 5.616878 21 H 1.088628 2.073955 2.622887 4.011473 4.997257 22 H 1.088628 2.073960 2.622759 4.011345 4.997243 6 7 8 9 10 6 C 0.000000 7 C 1.382275 0.000000 8 C 2.353250 1.381022 0.000000 9 C 2.755970 2.428038 1.383119 0.000000 10 H 3.836433 3.397887 2.140549 1.080646 0.000000 11 N 3.707456 2.455687 1.477937 2.462359 2.661105 12 O 4.070064 2.690658 2.298720 3.536890 3.860274 13 O 4.650850 3.531582 2.298347 2.698527 2.385309 14 H 2.155329 1.080593 2.153651 3.408042 4.288491 15 N 1.478290 2.456811 3.707371 4.234259 5.314708 16 O 2.298444 2.690066 4.068233 4.906570 5.961201 17 O 2.298086 3.532181 4.650537 4.905246 5.968215 18 H 2.149199 3.404106 3.835507 3.394252 4.297981 19 O 4.191834 5.031617 4.758113 3.619618 3.957585 20 H 6.748011 6.918322 5.919627 4.558546 3.921404 21 H 6.270719 6.741484 6.011089 4.657617 4.373214 22 H 6.270606 6.741270 6.010834 4.657351 4.372847 11 12 13 14 15 11 N 0.000000 12 O 1.210227 0.000000 13 O 1.210824 2.154012 0.000000 14 H 2.676120 2.399706 3.875748 0.000000 15 N 4.912397 5.000939 5.965942 2.678088 0.000000 16 O 4.999152 4.791034 6.157489 2.399972 1.210522 17 O 5.965491 6.158630 6.946631 3.876967 1.210059 18 H 5.313444 5.964665 5.963636 4.297865 2.677841 19 O 6.065296 7.053432 6.242121 6.091678 5.120478 20 H 6.568417 7.775069 6.037103 7.948703 8.066296 21 H 6.953704 8.106386 6.684783 7.809155 7.418002 22 H 6.953412 8.106448 6.684087 7.808891 7.417898 16 17 18 19 20 16 O 0.000000 17 O 2.154211 0.000000 18 H 3.876623 2.404641 0.000000 19 O 6.279876 4.901426 2.509908 0.000000 20 H 9.045727 8.212970 5.864233 3.688426 0.000000 21 H 8.498454 7.356767 4.979101 2.621509 1.790825 22 H 8.497682 7.357478 4.979250 2.621311 1.790831 21 22 21 H 0.000000 22 H 1.776343 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -4.618250 0.012783 0.000056 2 8 0 -3.221090 0.327645 -0.000206 3 6 0 -2.406776 -0.726960 0.000168 4 6 0 -0.964594 -0.327979 -0.000017 5 6 0 -0.013278 -1.340921 -0.000113 6 6 0 1.323415 -0.992062 -0.000012 7 6 0 1.754358 0.321320 -0.000003 8 6 0 0.776803 1.296824 -0.000091 9 6 0 -0.575289 1.005510 -0.000010 10 1 0 -1.302607 1.804762 0.000074 11 7 0 1.198603 2.713293 -0.000238 12 8 0 2.388109 2.936277 -0.001873 13 8 0 0.323382 3.550001 0.001124 14 1 0 2.805210 0.573098 0.000151 15 7 0 2.340935 -2.064439 0.000185 16 8 0 3.502411 -1.723370 0.003204 17 8 0 1.939592 -3.205999 -0.002842 18 1 0 -0.318366 -2.379005 -0.000257 19 8 0 -2.775790 -1.868413 0.000619 20 1 0 -5.133680 0.967930 -0.000141 21 1 0 -4.869395 -0.564726 -0.887932 22 1 0 -4.869176 -0.564253 0.888411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5884851 0.4122270 0.2427872 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1071.6711019669 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.02D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.27D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124365/Gau-29592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000062 Ang= -0.01 deg. 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(RM062X) = -869.062341456 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0032 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 0.000009841 0.000000949 0.000016054 2 8 -0.000025911 -0.000002952 -0.000031202 3 6 0.000030715 0.000003122 0.000059438 4 6 0.000011549 0.000000277 -0.000053345 5 6 -0.000009181 0.000006096 0.000013285 6 6 0.000032404 -0.000009325 0.000011111 7 6 -0.000007809 -0.000007806 0.000013733 8 6 -0.000042790 -0.000006226 0.000001264 9 6 0.000011570 -0.000001732 0.000009518 10 1 -0.000002380 0.000001279 -0.000008851 11 7 0.000037259 0.000023251 -0.000036256 12 8 -0.000027539 -0.000012145 0.000002295 13 8 -0.000021684 -0.000005978 0.000008151 14 1 -0.000008292 0.000003270 -0.000001630 15 7 -0.000036564 0.000033965 -0.000021760 16 8 -0.000001173 -0.000004681 0.000011805 17 8 0.000003481 -0.000018084 0.000018877 18 1 0.000003975 -0.000004423 0.000005096 19 8 0.000008006 0.000001123 -0.000002415 20 1 0.000008194 0.000000148 -0.000005046 21 1 0.000013449 0.000003077 -0.000005060 22 1 0.000012879 -0.000003203 -0.000005064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059438 RMS 0.000018587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037073 RMS 0.000009076 Search for a local minimum. Step number 11 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 10 11 DE= -5.05D-07 DEPred=-2.97D-07 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.03D-02 DXMaxT set to 8.41D-02 ITU= 0 1 1 -1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00615 0.00984 0.01245 0.01748 Eigenvalues --- 0.01798 0.01804 0.02125 0.02181 0.02205 Eigenvalues --- 0.02225 0.02266 0.02267 0.02438 0.06950 Eigenvalues --- 0.10315 0.10674 0.12058 0.12279 0.15936 Eigenvalues --- 0.15990 0.16000 0.16004 0.16016 0.16199 Eigenvalues --- 0.21932 0.23508 0.24150 0.24526 0.24963 Eigenvalues --- 0.25000 0.25000 0.25002 0.25006 0.25019 Eigenvalues --- 0.25332 0.27465 0.30467 0.31955 0.34428 Eigenvalues --- 0.35322 0.35356 0.35628 0.36354 0.36569 Eigenvalues --- 0.36686 0.37558 0.41941 0.43150 0.43446 Eigenvalues --- 0.46556 0.47584 0.47959 0.51827 0.57456 Eigenvalues --- 0.92771 0.95870 0.95994 0.96148 1.00998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.99519331D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43947 -0.44983 0.01690 -0.00274 -0.00380 Iteration 1 RMS(Cart)= 0.00094599 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70646 -0.00001 0.00005 -0.00006 -0.00001 2.70645 R2 2.05101 0.00000 0.00001 0.00000 0.00001 2.05101 R3 2.05721 0.00000 0.00001 0.00001 0.00001 2.05722 R4 2.05721 0.00000 0.00001 0.00001 0.00001 2.05722 R5 2.51788 0.00004 0.00001 0.00004 0.00005 2.51793 R6 2.82770 -0.00003 -0.00013 -0.00001 -0.00014 2.82756 R7 2.26695 0.00000 0.00003 -0.00001 0.00002 2.26697 R8 2.62601 0.00000 0.00001 0.00001 0.00002 2.62603 R9 2.62512 0.00001 -0.00002 0.00005 0.00003 2.62515 R10 2.61059 0.00000 -0.00004 0.00003 -0.00001 2.61058 R11 2.04466 0.00000 0.00002 -0.00001 0.00001 2.04467 R12 2.61212 0.00002 -0.00002 0.00007 0.00005 2.61217 R13 2.79356 -0.00002 -0.00004 -0.00002 -0.00006 2.79351 R14 2.60975 0.00002 -0.00003 0.00007 0.00004 2.60979 R15 2.04203 0.00000 0.00002 -0.00003 -0.00001 2.04202 R16 2.61372 0.00000 -0.00005 0.00005 0.00001 2.61372 R17 2.79290 -0.00001 -0.00007 0.00004 -0.00003 2.79287 R18 2.04213 0.00000 0.00003 -0.00001 0.00001 2.04214 R19 2.28700 0.00001 0.00001 0.00000 0.00001 2.28701 R20 2.28813 0.00000 0.00002 0.00000 0.00002 2.28814 R21 2.28755 0.00000 0.00000 0.00001 0.00001 2.28756 R22 2.28668 0.00000 0.00001 0.00000 0.00001 2.28669 A1 1.84399 0.00000 -0.00003 -0.00001 -0.00003 1.84396 A2 1.91934 0.00000 -0.00002 0.00003 0.00001 1.91935 A3 1.91935 0.00000 -0.00002 0.00003 0.00001 1.91936 A4 1.93601 0.00000 0.00002 -0.00001 0.00001 1.93602 A5 1.93602 0.00000 0.00002 -0.00002 0.00001 1.93603 A6 1.90844 0.00000 0.00001 -0.00001 0.00000 1.90844 A7 2.00667 0.00000 0.00006 -0.00007 -0.00002 2.00665 A8 1.95842 0.00000 0.00004 -0.00001 0.00003 1.95845 A9 2.17139 0.00000 -0.00001 -0.00005 -0.00006 2.17133 A10 2.15338 0.00001 -0.00003 0.00006 0.00003 2.15341 A11 2.05493 0.00001 0.00002 0.00003 0.00005 2.05498 A12 2.12475 0.00000 -0.00001 0.00001 0.00000 2.12475 A13 2.10351 -0.00001 -0.00001 -0.00003 -0.00004 2.10346 A14 2.06954 0.00001 -0.00001 0.00003 0.00002 2.06956 A15 2.10171 0.00000 -0.00002 0.00000 -0.00002 2.10169 A16 2.11194 0.00000 0.00002 -0.00003 0.00000 2.11193 A17 2.14314 0.00000 0.00004 -0.00004 0.00000 2.14314 A18 2.07466 0.00000 -0.00003 0.00002 -0.00001 2.07465 A19 2.06539 0.00000 -0.00002 0.00002 0.00000 2.06539 A20 2.03810 0.00000 -0.00007 0.00007 0.00000 2.03809 A21 2.12301 0.00000 0.00003 -0.00003 0.00000 2.12300 A22 2.12208 0.00000 0.00004 -0.00003 0.00001 2.12209 A23 2.14503 -0.00001 0.00007 -0.00010 -0.00003 2.14500 A24 2.06572 0.00000 -0.00002 0.00002 0.00000 2.06572 A25 2.07243 0.00001 -0.00005 0.00008 0.00003 2.07246 A26 2.06706 0.00001 -0.00002 0.00008 0.00005 2.06711 A27 2.11923 -0.00001 0.00001 -0.00005 -0.00004 2.11920 A28 2.09690 0.00000 0.00001 -0.00003 -0.00002 2.09688 A29 2.04553 0.00001 0.00000 0.00006 0.00005 2.04558 A30 2.04428 0.00002 -0.00001 0.00012 0.00011 2.04439 A31 2.19338 -0.00003 0.00001 -0.00017 -0.00016 2.19322 A32 2.04433 0.00000 0.00001 0.00000 0.00001 2.04434 A33 2.04436 0.00001 0.00001 0.00005 0.00006 2.04442 A34 2.19450 -0.00002 -0.00002 -0.00006 -0.00007 2.19443 D1 3.14144 0.00000 0.00003 0.00004 0.00006 3.14150 D2 -1.05145 0.00000 0.00003 0.00003 0.00006 -1.05138 D3 1.05112 0.00000 0.00002 0.00005 0.00007 1.05119 D4 -3.14151 0.00000 -0.00006 0.00001 -0.00006 -3.14156 D5 0.00007 0.00000 -0.00003 -0.00003 -0.00006 0.00001 D6 -3.14123 0.00000 -0.00012 -0.00013 -0.00026 -3.14148 D7 0.00044 0.00000 -0.00015 -0.00016 -0.00031 0.00013 D8 0.00038 0.00000 -0.00016 -0.00010 -0.00026 0.00013 D9 -3.14114 0.00000 -0.00018 -0.00012 -0.00031 -3.14145 D10 -3.14137 0.00000 -0.00018 -0.00005 -0.00023 3.14158 D11 0.00022 0.00000 -0.00017 -0.00006 -0.00023 -0.00001 D12 0.00016 0.00000 -0.00015 -0.00003 -0.00018 -0.00003 D13 -3.14144 0.00000 -0.00014 -0.00003 -0.00018 3.14157 D14 3.14151 0.00000 0.00006 0.00002 0.00008 -3.14159 D15 -0.00006 0.00000 0.00005 0.00001 0.00006 0.00000 D16 -0.00001 0.00000 0.00004 -0.00001 0.00003 0.00002 D17 -3.14158 0.00000 0.00002 -0.00001 0.00001 -3.14157 D18 -0.00016 0.00000 0.00013 0.00004 0.00017 0.00001 D19 3.14136 0.00000 0.00016 0.00008 0.00023 -3.14159 D20 3.14144 0.00000 0.00012 0.00004 0.00016 -3.14158 D21 -0.00022 0.00000 0.00015 0.00008 0.00023 0.00001 D22 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D23 3.14151 0.00000 0.00006 0.00004 0.00010 -3.14157 D24 -3.14151 0.00000 -0.00001 -0.00005 -0.00007 -3.14158 D25 -0.00001 0.00000 0.00004 0.00000 0.00003 0.00002 D26 -3.13887 0.00000 -0.00225 -0.00060 -0.00285 3.14147 D27 0.00287 -0.00002 -0.00228 -0.00070 -0.00298 -0.00011 D28 0.00266 0.00001 -0.00222 -0.00056 -0.00278 -0.00012 D29 -3.13879 -0.00002 -0.00225 -0.00066 -0.00291 3.14148 D30 0.00015 0.00000 -0.00014 -0.00003 -0.00016 -0.00001 D31 -3.14147 0.00000 -0.00012 -0.00001 -0.00013 3.14158 D32 -3.14135 0.00000 -0.00019 -0.00008 -0.00026 3.14157 D33 0.00021 0.00000 -0.00017 -0.00006 -0.00023 -0.00002 D34 -0.00015 0.00000 0.00011 0.00004 0.00015 0.00000 D35 3.14142 0.00000 0.00013 0.00004 0.00017 3.14159 D36 3.14147 0.00000 0.00010 0.00002 0.00012 3.14159 D37 -0.00014 0.00000 0.00011 0.00003 0.00014 0.00000 D38 0.00149 -0.00001 -0.00084 -0.00043 -0.00127 0.00021 D39 -3.14026 0.00001 -0.00080 -0.00031 -0.00111 -3.14137 D40 -3.14014 -0.00001 -0.00083 -0.00042 -0.00124 -3.14138 D41 0.00130 0.00001 -0.00079 -0.00029 -0.00108 0.00022 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006386 0.001800 NO RMS Displacement 0.000946 0.001200 YES Predicted change in Energy=-6.462902D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018986 0.002293 -0.000628 2 8 0 -0.011649 0.000718 1.431237 3 6 0 1.183900 0.003361 2.019481 4 6 0 1.079859 0.001484 3.512140 5 6 0 2.261806 0.004076 4.242948 6 6 0 2.185859 0.002409 5.622318 7 6 0 0.984454 -0.001734 6.305960 8 6 0 -0.166047 -0.004224 5.542014 9 6 0 -0.149513 -0.002720 4.158991 10 1 0 -1.077484 -0.004796 3.605207 11 7 0 -1.470264 -0.008692 6.237181 12 8 0 -1.452198 -0.009685 7.447281 13 8 0 -2.464450 -0.011049 5.546021 14 1 0 0.946787 -0.002958 7.385893 15 7 0 3.439211 0.005153 6.406123 16 8 0 3.336062 0.003720 7.612247 17 8 0 4.478136 0.008645 5.785738 18 1 0 3.218442 0.007325 3.737434 19 8 0 2.229094 0.006835 1.430692 20 1 0 -1.019616 -0.000303 -0.315719 21 1 0 0.532274 0.892298 -0.360565 22 1 0 0.537283 -0.884049 -0.362417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432193 0.000000 3 C 2.331924 1.332433 0.000000 4 C 3.669467 2.349797 1.496282 0.000000 5 C 4.799811 3.615844 2.470969 1.389635 0.000000 6 C 6.026016 4.732252 3.739567 2.382455 1.381461 7 C 6.380063 4.975455 4.291120 2.795451 2.426454 8 C 5.545733 4.113679 3.772354 2.381743 2.753563 9 C 4.163034 2.731239 2.521018 1.389169 2.412789 10 H 3.768865 2.421194 2.761965 2.159358 3.399654 11 N 6.413131 5.022425 4.983345 3.732168 4.231486 12 O 7.591830 6.186120 6.034087 4.679399 4.905280 13 O 6.077248 4.790388 5.074165 4.086435 4.902624 14 H 7.444564 6.031297 5.371652 3.876041 3.406968 15 N 7.262535 6.054581 4.932450 3.733859 2.462847 16 O 8.304148 7.029372 5.992565 4.679887 3.536411 17 O 7.305210 6.254592 5.003670 4.088715 2.700434 18 H 4.920331 3.968889 2.662845 2.150426 1.081993 19 O 2.633111 2.240751 1.199631 2.377645 2.812448 20 H 1.085348 2.016892 3.210709 4.365810 5.616866 21 H 1.088636 2.073962 2.622869 4.011388 4.997254 22 H 1.088635 2.073965 2.622793 4.011327 4.997212 6 7 8 9 10 6 C 0.000000 7 C 1.382301 0.000000 8 C 2.353286 1.381041 0.000000 9 C 2.755960 2.428036 1.383122 0.000000 10 H 3.836430 3.397891 2.140546 1.080653 0.000000 11 N 3.707481 2.455691 1.477924 2.462375 2.661124 12 O 4.070147 2.690716 2.298752 3.536932 3.860307 13 O 4.650954 3.531647 2.298416 2.698676 2.385471 14 H 2.155348 1.080590 2.153670 3.408044 4.288504 15 N 1.478259 2.456810 3.707380 4.234218 5.314675 16 O 2.298431 2.690070 4.068255 4.906552 5.961194 17 O 2.298104 3.532217 4.650592 4.905259 5.968233 18 H 2.149195 3.404132 3.835546 3.394250 4.297978 19 O 4.191852 5.031644 4.758129 3.619597 3.957538 20 H 6.747989 6.918304 5.919597 4.558522 3.921355 21 H 6.270656 6.741388 6.010976 4.657497 4.373036 22 H 6.270619 6.741342 6.010912 4.657420 4.372939 11 12 13 14 15 11 N 0.000000 12 O 1.210235 0.000000 13 O 1.210832 2.153938 0.000000 14 H 2.676136 2.399780 3.875788 0.000000 15 N 4.912401 5.001012 5.966008 2.678095 0.000000 16 O 4.999173 4.791120 6.157552 2.399983 1.210527 17 O 5.965531 6.158728 6.946751 3.876991 1.210064 18 H 5.313470 5.964742 5.963773 4.297881 2.677806 19 O 6.065297 7.053477 6.242243 6.091702 5.120479 20 H 6.568383 7.775049 6.037189 7.948684 8.066247 21 H 6.953574 8.106427 6.684620 7.809027 7.417909 22 H 6.953502 8.106413 6.684472 7.808990 7.417884 16 17 18 19 20 16 O 0.000000 17 O 2.154180 0.000000 18 H 3.876600 2.404658 0.000000 19 O 6.279890 4.901492 2.509955 0.000000 20 H 9.045695 8.212986 5.864234 3.688375 0.000000 21 H 8.498031 7.357153 4.979183 2.621419 1.790840 22 H 8.498033 7.357108 4.979150 2.621285 1.790844 21 22 21 H 0.000000 22 H 1.776355 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -4.618234 0.012802 -0.000110 2 8 0 -3.221085 0.327689 -0.000138 3 6 0 -2.406751 -0.726937 0.000005 4 6 0 -0.964628 -0.328015 0.000005 5 6 0 -0.013286 -1.340948 0.000010 6 6 0 1.323403 -0.992098 0.000000 7 6 0 1.754366 0.321305 -0.000005 8 6 0 0.776804 1.296829 0.000013 9 6 0 -0.575283 1.005477 0.000020 10 1 0 -1.302613 1.804728 0.000037 11 7 0 1.198609 2.713282 0.000027 12 8 0 2.388114 2.936323 -0.000208 13 8 0 0.323476 3.550096 0.000282 14 1 0 2.805218 0.573069 -0.000031 15 7 0 2.340888 -2.064466 0.000000 16 8 0 3.502381 -1.723424 -0.000138 17 8 0 1.939592 -3.206051 0.000126 18 1 0 -0.318377 -2.379037 0.000023 19 8 0 -2.775835 -1.868379 0.000134 20 1 0 -5.133650 0.967960 -0.000142 21 1 0 -4.869277 -0.564505 -0.888266 22 1 0 -4.869260 -0.564446 0.888088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5884692 0.4122286 0.2427850 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1071.6676658840 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.02D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.27D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124365/Gau-29592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= 0.00 deg. 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(RM062X) = -869.062341510 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0032 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 0.000007688 0.000000892 0.000013096 2 8 -0.000007622 -0.000000701 -0.000014844 3 6 0.000031478 -0.000001678 -0.000001017 4 6 0.000001964 0.000000094 0.000001434 5 6 -0.000009365 -0.000000448 -0.000002468 6 6 0.000007205 -0.000000949 0.000015765 7 6 -0.000005209 0.000001378 -0.000004909 8 6 -0.000021085 0.000000022 0.000003926 9 6 0.000002402 0.000000327 0.000000275 10 1 -0.000000773 0.000000182 -0.000006078 11 7 -0.000017635 -0.000001289 -0.000005041 12 8 0.000008124 0.000000003 -0.000000452 13 8 0.000008816 0.000001001 -0.000023812 14 1 -0.000008534 -0.000000457 0.000000686 15 7 -0.000005376 0.000001842 0.000003644 16 8 -0.000014248 -0.000000946 0.000009895 17 8 -0.000010043 -0.000000312 0.000004956 18 1 0.000001768 0.000000195 0.000007808 19 8 -0.000001850 0.000001216 0.000012666 20 1 0.000011105 0.000000017 -0.000008375 21 1 0.000010753 -0.000000944 -0.000003611 22 1 0.000010438 0.000000553 -0.000003543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031478 RMS 0.000008469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028198 RMS 0.000005357 Search for a local minimum. Step number 12 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 10 11 12 DE= -5.46D-08 DEPred=-6.46D-08 R= 8.45D-01 Trust test= 8.45D-01 RLast= 6.31D-03 DXMaxT set to 8.41D-02 ITU= 0 0 1 1 -1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00615 0.00982 0.01245 0.01748 Eigenvalues --- 0.01798 0.01804 0.02127 0.02181 0.02205 Eigenvalues --- 0.02225 0.02266 0.02267 0.02438 0.06951 Eigenvalues --- 0.10315 0.10674 0.12059 0.12232 0.15890 Eigenvalues --- 0.16000 0.16005 0.16016 0.16026 0.16157 Eigenvalues --- 0.21729 0.23541 0.24067 0.24540 0.24983 Eigenvalues --- 0.25000 0.25002 0.25005 0.25009 0.25097 Eigenvalues --- 0.25229 0.28154 0.31502 0.31757 0.34550 Eigenvalues --- 0.35356 0.35384 0.35631 0.36360 0.36590 Eigenvalues --- 0.36661 0.38759 0.42166 0.43257 0.43609 Eigenvalues --- 0.46588 0.47649 0.48025 0.50538 0.56765 Eigenvalues --- 0.92908 0.95894 0.95991 0.96160 1.01500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.56742629D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80004 0.31559 -0.12981 0.01268 0.00152 Iteration 1 RMS(Cart)= 0.00005195 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70645 -0.00001 0.00002 -0.00004 -0.00002 2.70644 R2 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R3 2.05722 0.00000 0.00000 0.00000 0.00000 2.05722 R4 2.05722 0.00000 0.00000 0.00000 0.00000 2.05722 R5 2.51793 0.00002 -0.00001 0.00004 0.00003 2.51796 R6 2.82756 0.00000 0.00001 -0.00002 -0.00001 2.82755 R7 2.26697 -0.00001 0.00000 -0.00001 -0.00001 2.26696 R8 2.62603 0.00000 0.00000 -0.00001 -0.00001 2.62602 R9 2.62515 0.00000 -0.00001 0.00000 -0.00001 2.62514 R10 2.61058 0.00000 0.00000 0.00001 0.00001 2.61059 R11 2.04467 0.00000 0.00000 0.00000 0.00000 2.04467 R12 2.61217 0.00000 -0.00001 0.00000 -0.00001 2.61217 R13 2.79351 -0.00001 0.00001 -0.00003 -0.00003 2.79348 R14 2.60979 0.00000 -0.00001 0.00001 0.00000 2.60979 R15 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R16 2.61372 0.00000 -0.00001 0.00000 -0.00001 2.61371 R17 2.79287 -0.00002 -0.00001 -0.00004 -0.00005 2.79282 R18 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R19 2.28701 0.00001 0.00000 0.00001 0.00001 2.28702 R20 2.28814 0.00000 0.00000 0.00000 0.00000 2.28814 R21 2.28756 0.00000 0.00000 0.00001 0.00000 2.28757 R22 2.28669 0.00000 0.00000 0.00000 0.00000 2.28669 A1 1.84396 0.00000 0.00000 0.00002 0.00002 1.84398 A2 1.91935 0.00000 0.00000 0.00002 0.00001 1.91937 A3 1.91936 0.00000 0.00000 0.00001 0.00001 1.91937 A4 1.93602 0.00000 0.00000 -0.00002 -0.00001 1.93601 A5 1.93603 0.00000 0.00000 -0.00002 -0.00002 1.93601 A6 1.90844 0.00000 0.00000 -0.00002 -0.00001 1.90843 A7 2.00665 0.00001 0.00002 0.00000 0.00002 2.00668 A8 1.95845 -0.00001 0.00000 -0.00002 -0.00002 1.95843 A9 2.17133 0.00001 0.00002 0.00000 0.00002 2.17135 A10 2.15341 0.00000 -0.00002 0.00002 0.00000 2.15341 A11 2.05498 0.00000 0.00000 0.00001 0.00001 2.05499 A12 2.12475 0.00000 0.00000 0.00000 0.00000 2.12474 A13 2.10346 0.00000 0.00001 -0.00001 -0.00001 2.10346 A14 2.06956 0.00000 -0.00001 0.00002 0.00001 2.06957 A15 2.10169 0.00000 0.00000 0.00001 0.00001 2.10170 A16 2.11193 0.00000 0.00001 -0.00002 -0.00002 2.11192 A17 2.14314 0.00000 0.00001 -0.00002 -0.00001 2.14313 A18 2.07465 0.00000 0.00000 0.00001 0.00000 2.07466 A19 2.06539 0.00000 0.00000 0.00001 0.00001 2.06540 A20 2.03809 0.00000 -0.00001 0.00002 0.00000 2.03810 A21 2.12300 0.00000 0.00001 -0.00001 0.00000 2.12300 A22 2.12209 0.00000 0.00001 -0.00001 0.00000 2.12209 A23 2.14500 0.00000 0.00002 -0.00002 0.00000 2.14500 A24 2.06572 0.00000 0.00000 0.00001 0.00000 2.06573 A25 2.07246 0.00000 -0.00002 0.00001 -0.00001 2.07246 A26 2.06711 0.00000 -0.00002 0.00002 0.00000 2.06711 A27 2.11920 0.00000 0.00001 -0.00001 0.00000 2.11919 A28 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A29 2.04558 -0.00001 -0.00002 -0.00001 -0.00003 2.04555 A30 2.04439 -0.00002 -0.00003 -0.00001 -0.00004 2.04435 A31 2.19322 0.00003 0.00005 0.00002 0.00007 2.19329 A32 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 A33 2.04442 -0.00001 -0.00001 0.00000 -0.00001 2.04440 A34 2.19443 0.00001 0.00002 0.00000 0.00002 2.19444 D1 3.14150 0.00000 -0.00001 0.00003 0.00002 3.14152 D2 -1.05138 0.00000 -0.00001 0.00003 0.00002 -1.05136 D3 1.05119 0.00000 -0.00001 0.00003 0.00002 1.05121 D4 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D6 -3.14148 0.00000 0.00002 -0.00005 -0.00003 -3.14151 D7 0.00013 0.00000 0.00002 -0.00006 -0.00004 0.00009 D8 0.00013 0.00000 0.00002 -0.00006 -0.00005 0.00008 D9 -3.14145 0.00000 0.00002 -0.00007 -0.00005 -3.14150 D10 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D13 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D17 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D20 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 -3.14157 0.00000 -0.00001 0.00000 0.00000 -3.14158 D24 -3.14158 0.00000 0.00001 -0.00002 -0.00001 -3.14159 D25 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D26 3.14147 0.00000 0.00003 0.00003 0.00006 3.14153 D27 -0.00011 0.00000 0.00001 0.00004 0.00004 -0.00006 D28 -0.00012 0.00000 0.00002 0.00004 0.00006 -0.00006 D29 3.14148 0.00000 0.00000 0.00005 0.00005 3.14153 D30 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D31 3.14158 0.00000 0.00000 0.00001 0.00000 3.14158 D32 3.14157 0.00000 0.00001 0.00000 0.00000 3.14157 D33 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00021 0.00000 0.00004 -0.00010 -0.00006 0.00015 D39 -3.14137 0.00000 0.00003 -0.00010 -0.00007 -3.14144 D40 -3.14138 0.00000 0.00003 -0.00009 -0.00006 -3.14144 D41 0.00022 0.00000 0.00003 -0.00010 -0.00007 0.00015 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-3.893503D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4322 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0853 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0886 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3324 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4963 -DE/DX = 0.0 ! ! R7 R(3,19) 1.1996 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3896 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3892 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R11 R(5,18) 1.082 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3823 -DE/DX = 0.0 ! ! R13 R(6,15) 1.4783 -DE/DX = 0.0 ! ! R14 R(7,8) 1.381 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0806 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3831 -DE/DX = 0.0 ! ! R17 R(8,11) 1.4779 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0807 -DE/DX = 0.0 ! ! R19 R(11,12) 1.2102 -DE/DX = 0.0 ! ! R20 R(11,13) 1.2108 -DE/DX = 0.0 ! ! R21 R(15,16) 1.2105 -DE/DX = 0.0 ! ! R22 R(15,17) 1.2101 -DE/DX = 0.0 ! ! A1 A(2,1,20) 105.6509 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.9707 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.971 -DE/DX = 0.0 ! ! A4 A(20,1,21) 110.9258 -DE/DX = 0.0 ! ! A5 A(20,1,22) 110.9262 -DE/DX = 0.0 ! ! A6 A(21,1,22) 109.3456 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9726 -DE/DX = 0.0 ! ! A8 A(2,3,4) 112.2111 -DE/DX = 0.0 ! ! A9 A(2,3,19) 124.4078 -DE/DX = 0.0 ! ! A10 A(4,3,19) 123.3811 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.7414 -DE/DX = 0.0 ! ! A12 A(3,4,9) 121.739 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.5196 -DE/DX = 0.0 ! ! A14 A(4,5,6) 118.5772 -DE/DX = 0.0 ! ! A15 A(4,5,18) 120.4181 -DE/DX = 0.0 ! ! A16 A(6,5,18) 121.0048 -DE/DX = 0.0 ! ! A17 A(5,6,7) 122.7929 -DE/DX = 0.0 ! ! A18 A(5,6,15) 118.8688 -DE/DX = 0.0 ! ! A19 A(7,6,15) 118.3383 -DE/DX = 0.0 ! ! A20 A(6,7,8) 116.7741 -DE/DX = 0.0 ! ! A21 A(6,7,14) 121.6391 -DE/DX = 0.0 ! ! A22 A(8,7,14) 121.5868 -DE/DX = 0.0 ! ! A23 A(7,8,9) 122.8995 -DE/DX = 0.0 ! ! A24 A(7,8,11) 118.3572 -DE/DX = 0.0 ! ! A25 A(9,8,11) 118.7433 -DE/DX = 0.0 ! ! A26 A(4,9,8) 118.4368 -DE/DX = 0.0 ! ! A27 A(4,9,10) 121.4209 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.1423 -DE/DX = 0.0 ! ! A29 A(8,11,12) 117.203 -DE/DX = 0.0 ! ! A30 A(8,11,13) 117.1347 -DE/DX = 0.0 ! ! A31 A(12,11,13) 125.6622 -DE/DX = 0.0 ! ! A32 A(6,15,16) 117.1322 -DE/DX = 0.0 ! ! A33 A(6,15,17) 117.1365 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.7313 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 179.9947 -DE/DX = 0.0 ! ! D2 D(21,1,2,3) -60.2399 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 60.2287 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -179.9984 -DE/DX = 0.0 ! ! D5 D(1,2,3,19) 0.0008 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.9936 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 0.0074 -DE/DX = 0.0 ! ! D8 D(19,3,4,5) 0.0072 -DE/DX = 0.0 ! ! D9 D(19,3,4,9) -179.9919 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 179.9995 -DE/DX = 0.0 ! ! D11 D(3,4,5,18) -0.0006 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -0.0014 -DE/DX = 0.0 ! ! D13 D(9,4,5,18) 179.9985 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) -179.9997 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.0003 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.0013 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) -179.9987 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0005 -DE/DX = 0.0 ! ! D19 D(4,5,6,15) -179.9998 -DE/DX = 0.0 ! ! D20 D(18,5,6,7) -179.9994 -DE/DX = 0.0 ! ! D21 D(18,5,6,15) 0.0003 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0006 -DE/DX = 0.0 ! ! D23 D(5,6,7,14) -179.9989 -DE/DX = 0.0 ! ! D24 D(15,6,7,8) -179.9991 -DE/DX = 0.0 ! ! D25 D(15,6,7,14) 0.0014 -DE/DX = 0.0 ! ! D26 D(5,6,15,16) 179.9931 -DE/DX = 0.0 ! ! D27 D(5,6,15,17) -0.0062 -DE/DX = 0.0 ! ! D28 D(7,6,15,16) -0.0071 -DE/DX = 0.0 ! ! D29 D(7,6,15,17) 179.9936 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) -0.0008 -DE/DX = 0.0 ! ! D31 D(6,7,8,11) 179.9992 -DE/DX = 0.0 ! ! D32 D(14,7,8,9) 179.9987 -DE/DX = 0.0 ! ! D33 D(14,7,8,11) -0.0013 -DE/DX = 0.0 ! ! D34 D(7,8,9,4) -0.0002 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 179.9999 -DE/DX = 0.0 ! ! D36 D(11,8,9,4) 179.9999 -DE/DX = 0.0 ! ! D37 D(11,8,9,10) -0.0001 -DE/DX = 0.0 ! ! D38 D(7,8,11,12) 0.0122 -DE/DX = 0.0 ! ! D39 D(7,8,11,13) -179.9873 -DE/DX = 0.0 ! ! D40 D(9,8,11,12) -179.9878 -DE/DX = 0.0 ! ! D41 D(9,8,11,13) 0.0126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018986 0.002293 -0.000628 2 8 0 -0.011649 0.000718 1.431237 3 6 0 1.183900 0.003361 2.019481 4 6 0 1.079859 0.001484 3.512140 5 6 0 2.261806 0.004076 4.242948 6 6 0 2.185859 0.002409 5.622318 7 6 0 0.984454 -0.001734 6.305960 8 6 0 -0.166047 -0.004224 5.542014 9 6 0 -0.149513 -0.002720 4.158991 10 1 0 -1.077484 -0.004796 3.605207 11 7 0 -1.470264 -0.008692 6.237181 12 8 0 -1.452198 -0.009685 7.447281 13 8 0 -2.464450 -0.011049 5.546021 14 1 0 0.946787 -0.002958 7.385893 15 7 0 3.439211 0.005153 6.406123 16 8 0 3.336062 0.003720 7.612247 17 8 0 4.478136 0.008645 5.785738 18 1 0 3.218442 0.007325 3.737434 19 8 0 2.229094 0.006835 1.430692 20 1 0 -1.019616 -0.000303 -0.315719 21 1 0 0.532274 0.892298 -0.360565 22 1 0 0.537283 -0.884049 -0.362417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432193 0.000000 3 C 2.331924 1.332433 0.000000 4 C 3.669467 2.349797 1.496282 0.000000 5 C 4.799811 3.615844 2.470969 1.389635 0.000000 6 C 6.026016 4.732252 3.739567 2.382455 1.381461 7 C 6.380063 4.975455 4.291120 2.795451 2.426454 8 C 5.545733 4.113679 3.772354 2.381743 2.753563 9 C 4.163034 2.731239 2.521018 1.389169 2.412789 10 H 3.768865 2.421194 2.761965 2.159358 3.399654 11 N 6.413131 5.022425 4.983345 3.732168 4.231486 12 O 7.591830 6.186120 6.034087 4.679399 4.905280 13 O 6.077248 4.790388 5.074165 4.086435 4.902624 14 H 7.444564 6.031297 5.371652 3.876041 3.406968 15 N 7.262535 6.054581 4.932450 3.733859 2.462847 16 O 8.304148 7.029372 5.992565 4.679887 3.536411 17 O 7.305210 6.254592 5.003670 4.088715 2.700434 18 H 4.920331 3.968889 2.662845 2.150426 1.081993 19 O 2.633111 2.240751 1.199631 2.377645 2.812448 20 H 1.085348 2.016892 3.210709 4.365810 5.616866 21 H 1.088636 2.073962 2.622869 4.011388 4.997254 22 H 1.088635 2.073965 2.622793 4.011327 4.997212 6 7 8 9 10 6 C 0.000000 7 C 1.382301 0.000000 8 C 2.353286 1.381041 0.000000 9 C 2.755960 2.428036 1.383122 0.000000 10 H 3.836430 3.397891 2.140546 1.080653 0.000000 11 N 3.707481 2.455691 1.477924 2.462375 2.661124 12 O 4.070147 2.690716 2.298752 3.536932 3.860307 13 O 4.650954 3.531647 2.298416 2.698676 2.385471 14 H 2.155348 1.080590 2.153670 3.408044 4.288504 15 N 1.478259 2.456810 3.707380 4.234218 5.314675 16 O 2.298431 2.690070 4.068255 4.906552 5.961194 17 O 2.298104 3.532217 4.650592 4.905259 5.968233 18 H 2.149195 3.404132 3.835546 3.394250 4.297978 19 O 4.191852 5.031644 4.758129 3.619597 3.957538 20 H 6.747989 6.918304 5.919597 4.558522 3.921355 21 H 6.270656 6.741388 6.010976 4.657497 4.373036 22 H 6.270619 6.741342 6.010912 4.657420 4.372939 11 12 13 14 15 11 N 0.000000 12 O 1.210235 0.000000 13 O 1.210832 2.153938 0.000000 14 H 2.676136 2.399780 3.875788 0.000000 15 N 4.912401 5.001012 5.966008 2.678095 0.000000 16 O 4.999173 4.791120 6.157552 2.399983 1.210527 17 O 5.965531 6.158728 6.946751 3.876991 1.210064 18 H 5.313470 5.964742 5.963773 4.297881 2.677806 19 O 6.065297 7.053477 6.242243 6.091702 5.120479 20 H 6.568383 7.775049 6.037189 7.948684 8.066247 21 H 6.953574 8.106427 6.684620 7.809027 7.417909 22 H 6.953502 8.106413 6.684472 7.808990 7.417884 16 17 18 19 20 16 O 0.000000 17 O 2.154180 0.000000 18 H 3.876600 2.404658 0.000000 19 O 6.279890 4.901492 2.509955 0.000000 20 H 9.045695 8.212986 5.864234 3.688375 0.000000 21 H 8.498031 7.357153 4.979183 2.621419 1.790840 22 H 8.498033 7.357108 4.979150 2.621285 1.790844 21 22 21 H 0.000000 22 H 1.776355 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -4.618234 0.012802 -0.000110 2 8 0 -3.221085 0.327689 -0.000138 3 6 0 -2.406751 -0.726937 0.000005 4 6 0 -0.964628 -0.328015 0.000005 5 6 0 -0.013286 -1.340948 0.000010 6 6 0 1.323403 -0.992098 0.000000 7 6 0 1.754366 0.321305 -0.000005 8 6 0 0.776804 1.296829 0.000013 9 6 0 -0.575283 1.005477 0.000020 10 1 0 -1.302613 1.804728 0.000037 11 7 0 1.198609 2.713282 0.000027 12 8 0 2.388114 2.936323 -0.000208 13 8 0 0.323476 3.550096 0.000282 14 1 0 2.805218 0.573069 -0.000031 15 7 0 2.340888 -2.064466 0.000000 16 8 0 3.502381 -1.723424 -0.000138 17 8 0 1.939592 -3.206051 0.000126 18 1 0 -0.318377 -2.379037 0.000023 19 8 0 -2.775835 -1.868379 0.000134 20 1 0 -5.133650 0.967960 -0.000142 21 1 0 -4.869277 -0.564505 -0.888266 22 1 0 -4.869260 -0.564446 0.888088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5884692 0.4122286 0.2427850 ********************************************************************** 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.70533 -19.68994 -19.68978 -19.68833 -19.68820 Alpha occ. eigenvalues -- -19.64783 -15.03050 -15.02892 -10.71081 -10.64873 Alpha occ. eigenvalues -- -10.64825 -10.61882 -10.61614 -10.61604 -10.61524 Alpha occ. eigenvalues -- -10.61361 -1.40373 -1.40224 -1.27612 -1.21775 Alpha occ. eigenvalues -- -1.21630 -1.18097 -1.05519 -0.96781 -0.94954 Alpha occ. eigenvalues -- -0.86364 -0.84532 -0.83271 -0.76786 -0.71222 Alpha occ. eigenvalues -- -0.69992 -0.68091 -0.66016 -0.65623 -0.64857 Alpha occ. eigenvalues -- -0.64291 -0.63264 -0.62416 -0.61768 -0.60408 Alpha occ. eigenvalues -- -0.60170 -0.57640 -0.53051 -0.52083 -0.50420 Alpha occ. eigenvalues -- -0.49786 -0.49065 -0.46564 -0.42787 -0.41648 Alpha occ. eigenvalues -- -0.41208 -0.41102 -0.41050 -0.40946 -0.40846 Alpha occ. eigenvalues -- -0.39404 -0.38102 -0.37553 Alpha virt. eigenvalues -- -0.08984 -0.08278 -0.04163 -0.00533 0.00930 Alpha virt. eigenvalues -- 0.02014 0.02320 0.02552 0.02864 0.04060 Alpha virt. eigenvalues -- 0.04586 0.05018 0.05251 0.06497 0.06981 Alpha virt. eigenvalues -- 0.07615 0.08463 0.08624 0.08715 0.10780 Alpha virt. eigenvalues -- 0.10935 0.11435 0.12303 0.12836 0.13192 Alpha virt. eigenvalues -- 0.13313 0.13861 0.14836 0.14863 0.15691 Alpha virt. eigenvalues -- 0.16230 0.16525 0.17084 0.17488 0.17879 Alpha virt. eigenvalues -- 0.18661 0.19281 0.19463 0.19593 0.20064 Alpha virt. eigenvalues -- 0.21080 0.21622 0.21965 0.22770 0.22930 Alpha virt. eigenvalues -- 0.23252 0.23441 0.23594 0.23871 0.24332 Alpha virt. eigenvalues -- 0.25172 0.25402 0.26786 0.27735 0.27872 Alpha virt. eigenvalues -- 0.28278 0.28881 0.29139 0.29423 0.29887 Alpha virt. eigenvalues -- 0.30085 0.31021 0.31408 0.31763 0.32172 Alpha virt. eigenvalues -- 0.32999 0.33451 0.33811 0.34536 0.34693 Alpha virt. eigenvalues -- 0.35213 0.35928 0.36799 0.38732 0.39040 Alpha virt. eigenvalues -- 0.40312 0.40422 0.41940 0.43282 0.44060 Alpha virt. eigenvalues -- 0.44542 0.44601 0.44920 0.46413 0.47295 Alpha virt. eigenvalues -- 0.48794 0.48820 0.50241 0.51199 0.52485 Alpha virt. eigenvalues -- 0.53436 0.54047 0.54633 0.55172 0.55571 Alpha virt. eigenvalues -- 0.56207 0.57472 0.58206 0.58970 0.60313 Alpha virt. eigenvalues -- 0.60698 0.60714 0.61361 0.62670 0.63112 Alpha virt. eigenvalues -- 0.63682 0.63826 0.66396 0.67510 0.67918 Alpha virt. eigenvalues -- 0.68099 0.69353 0.70502 0.71144 0.71908 Alpha virt. eigenvalues -- 0.73774 0.74596 0.75514 0.76555 0.76598 Alpha virt. eigenvalues -- 0.78932 0.80235 0.80767 0.82233 0.82592 Alpha virt. eigenvalues -- 0.82733 0.84000 0.85137 0.85267 0.87746 Alpha virt. eigenvalues -- 0.88348 0.89512 0.90122 0.91611 0.93006 Alpha virt. eigenvalues -- 0.93154 0.94218 0.94543 0.97977 1.00091 Alpha virt. eigenvalues -- 1.00499 1.01799 1.02815 1.03941 1.05329 Alpha virt. eigenvalues -- 1.06708 1.07951 1.08507 1.09021 1.09344 Alpha virt. eigenvalues -- 1.10181 1.10623 1.11666 1.12072 1.12647 Alpha virt. eigenvalues -- 1.13566 1.14444 1.15604 1.16523 1.17314 Alpha virt. eigenvalues -- 1.18195 1.18560 1.18752 1.20801 1.21302 Alpha virt. eigenvalues -- 1.23359 1.24300 1.25957 1.27000 1.27458 Alpha virt. eigenvalues -- 1.27877 1.28311 1.28573 1.29582 1.29927 Alpha virt. eigenvalues -- 1.31376 1.32096 1.33599 1.34278 1.35567 Alpha virt. eigenvalues -- 1.36138 1.37248 1.37634 1.38282 1.39077 Alpha virt. eigenvalues -- 1.42327 1.45753 1.47103 1.49639 1.52794 Alpha virt. eigenvalues -- 1.55069 1.55281 1.55352 1.57324 1.60701 Alpha virt. eigenvalues -- 1.60768 1.63473 1.63647 1.66252 1.66934 Alpha virt. eigenvalues -- 1.66977 1.68361 1.69261 1.69919 1.70953 Alpha virt. eigenvalues -- 1.73134 1.75134 1.75395 1.76903 1.78926 Alpha virt. eigenvalues -- 1.81638 1.82812 1.83853 1.86418 1.86976 Alpha virt. eigenvalues -- 1.87735 1.89557 1.90032 1.91494 1.91793 Alpha virt. eigenvalues -- 1.92642 1.94680 1.95800 1.98909 2.00007 Alpha virt. eigenvalues -- 2.00221 2.04160 2.05949 2.08354 2.08717 Alpha virt. eigenvalues -- 2.12651 2.16982 2.18364 2.20048 2.20421 Alpha virt. eigenvalues -- 2.26466 2.27097 2.28893 2.32021 2.32469 Alpha virt. eigenvalues -- 2.36046 2.38725 2.43655 2.44648 2.52706 Alpha virt. eigenvalues -- 2.55704 2.57503 2.59478 2.60444 2.63025 Alpha virt. eigenvalues -- 2.63878 2.65430 2.66165 2.66260 2.68584 Alpha virt. eigenvalues -- 2.72280 2.73094 2.76219 2.79373 2.79430 Alpha virt. eigenvalues -- 2.79810 2.83231 2.84135 2.86464 2.88938 Alpha virt. eigenvalues -- 2.90669 2.92965 2.93081 2.96722 2.96790 Alpha virt. eigenvalues -- 3.03080 3.06015 3.09031 3.12344 3.15714 Alpha virt. eigenvalues -- 3.18386 3.18796 3.19936 3.22266 3.23025 Alpha virt. eigenvalues -- 3.24718 3.24990 3.26795 3.27677 3.35438 Alpha virt. eigenvalues -- 3.36234 3.37573 3.40209 3.41897 3.42757 Alpha virt. eigenvalues -- 3.45949 3.46881 3.48705 3.49427 3.52360 Alpha virt. eigenvalues -- 3.53654 3.54720 3.55775 3.56433 3.57408 Alpha virt. eigenvalues -- 3.57582 3.60263 3.61032 3.62345 3.64852 Alpha virt. eigenvalues -- 3.70046 3.72064 3.73151 3.82280 3.84275 Alpha virt. eigenvalues -- 3.86019 3.86671 3.87618 3.90897 3.92261 Alpha virt. eigenvalues -- 3.92678 3.93784 3.98097 4.00699 4.05112 Alpha virt. eigenvalues -- 4.12000 4.13834 4.16721 4.18441 4.25513 Alpha virt. eigenvalues -- 4.27665 4.35922 4.53447 4.54030 4.58811 Alpha virt. eigenvalues -- 4.64720 4.66715 4.77335 4.79280 4.80144 Alpha virt. eigenvalues -- 4.81005 4.81323 4.82688 5.04064 5.07597 Alpha virt. eigenvalues -- 5.08016 5.08270 5.10415 5.10889 5.11419 Alpha virt. eigenvalues -- 5.11543 5.12217 5.13512 5.15539 5.16486 Alpha virt. eigenvalues -- 5.27688 5.41854 5.49534 5.49987 5.55087 Alpha virt. eigenvalues -- 5.56910 5.58506 5.92606 6.06418 6.12162 Alpha virt. eigenvalues -- 6.20712 6.42128 6.43125 6.71321 6.71521 Alpha virt. eigenvalues -- 6.73267 6.73457 6.75261 6.80298 6.81717 Alpha virt. eigenvalues -- 6.84211 6.87067 6.89090 6.90030 6.90104 Alpha virt. eigenvalues -- 6.90428 6.93374 6.93787 6.98043 7.02863 Alpha virt. eigenvalues -- 7.03112 7.03296 7.08126 7.13940 7.16409 Alpha virt. eigenvalues -- 7.19746 7.22888 7.24727 7.25342 7.28081 Alpha virt. eigenvalues -- 7.28658 7.41318 7.47433 23.72638 24.02726 Alpha virt. eigenvalues -- 24.06793 24.07778 24.17064 24.24311 24.24435 Alpha virt. eigenvalues -- 24.30954 35.63268 35.65131 50.04039 50.04790 Alpha virt. eigenvalues -- 50.08269 50.15149 50.16102 50.16591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076875 0.133595 0.109354 -0.138931 0.045191 -0.007982 2 O 0.133595 8.355650 -0.006374 -0.084211 -0.205660 -0.009216 3 C 0.109354 -0.006374 9.530095 -3.487283 -0.789217 -0.841225 4 C -0.138931 -0.084211 -3.487283 20.101894 0.673338 -3.259668 5 C 0.045191 -0.205660 -0.789217 0.673338 15.978501 -0.581940 6 C -0.007982 -0.009216 -0.841225 -3.259668 -0.581940 17.865970 7 C -0.010879 0.015335 0.817090 -4.292669 -4.709586 0.741227 8 C -0.088354 0.214593 -0.791154 -4.805260 -3.351035 -3.649461 9 C -0.109741 0.112752 0.317393 0.738377 -0.942625 -3.587326 10 H 0.000884 0.006751 0.038508 -0.080953 -0.019088 -0.000791 11 N -0.001161 -0.001237 -0.015791 -0.064839 0.084751 -0.041413 12 O -0.000064 -0.000079 0.014511 0.049090 -0.049603 0.124711 13 O 0.001348 -0.000950 0.022884 0.249275 -0.010791 0.045813 14 H 0.000005 -0.000016 0.003688 0.017071 -0.014402 -0.053310 15 N -0.000256 0.000357 -0.009347 -0.134475 0.162509 -0.160905 16 O -0.000048 -0.000001 0.004172 0.069208 -0.128769 -0.467684 17 O 0.000092 0.000026 0.041745 0.251494 0.208121 -0.531869 18 H -0.000068 0.000889 -0.012022 -0.022361 0.392006 0.006610 19 O -0.038877 -0.089876 0.399012 -0.260085 0.095298 0.144559 20 H 0.392567 -0.059847 0.005670 0.031002 0.007199 0.001002 21 H 0.432423 -0.039001 -0.000335 -0.000138 -0.008942 -0.001700 22 H 0.432412 -0.038995 -0.000360 -0.000089 -0.008930 -0.001698 7 8 9 10 11 12 1 C -0.010879 -0.088354 -0.109741 0.000884 -0.001161 -0.000064 2 O 0.015335 0.214593 0.112752 0.006751 -0.001237 -0.000079 3 C 0.817090 -0.791154 0.317393 0.038508 -0.015791 0.014511 4 C -4.292669 -4.805260 0.738377 -0.080953 -0.064839 0.049090 5 C -4.709586 -3.351035 -0.942625 -0.019088 0.084751 -0.049603 6 C 0.741227 -3.649461 -3.587326 -0.000791 -0.041413 0.124711 7 C 16.632203 2.121733 -6.402483 0.012411 -0.182897 0.460069 8 C 2.121733 21.001993 -3.750782 0.028940 -0.292879 -0.412950 9 C -6.402483 -3.750782 19.429364 0.373343 0.365202 -0.205494 10 H 0.012411 0.028940 0.373343 0.428493 -0.012009 0.000323 11 N -0.182897 -0.292879 0.365202 -0.012009 6.372577 0.394547 12 O 0.460069 -0.412950 -0.205494 0.000323 0.394547 7.796339 13 O -0.042407 -0.562567 0.255830 0.010641 0.423130 -0.057671 14 H 0.470832 -0.044994 -0.014953 -0.000090 -0.007977 0.002883 15 N -0.105954 -0.014611 0.123894 0.000049 -0.016089 0.009327 16 O 0.484693 0.060227 -0.041379 0.000018 0.009931 -0.003244 17 O -0.050314 0.063778 -0.022627 -0.000009 -0.001755 0.000280 18 H -0.000872 0.003933 -0.015385 -0.000120 0.000036 0.000016 19 O 0.019951 0.026900 -0.105358 0.000458 0.000203 0.000000 20 H -0.000045 0.003477 -0.010923 0.000075 0.000025 0.000000 21 H 0.000162 -0.000726 0.004659 -0.000039 0.000001 0.000000 22 H 0.000161 -0.000729 0.004629 -0.000039 0.000001 0.000000 13 14 15 16 17 18 1 C 0.001348 0.000005 -0.000256 -0.000048 0.000092 -0.000068 2 O -0.000950 -0.000016 0.000357 -0.000001 0.000026 0.000889 3 C 0.022884 0.003688 -0.009347 0.004172 0.041745 -0.012022 4 C 0.249275 0.017071 -0.134475 0.069208 0.251494 -0.022361 5 C -0.010791 -0.014402 0.162509 -0.128769 0.208121 0.392006 6 C 0.045813 -0.053310 -0.160905 -0.467684 -0.531869 0.006610 7 C -0.042407 0.470832 -0.105954 0.484693 -0.050314 -0.000872 8 C -0.562567 -0.044994 -0.014611 0.060227 0.063778 0.003933 9 C 0.255830 -0.014953 0.123894 -0.041379 -0.022627 -0.015385 10 H 0.010641 -0.000090 0.000049 0.000018 -0.000009 -0.000120 11 N 0.423130 -0.007977 -0.016089 0.009931 -0.001755 0.000036 12 O -0.057671 0.002883 0.009327 -0.003244 0.000280 0.000016 13 O 7.774348 0.000507 -0.001692 0.000285 -0.000047 0.000001 14 H 0.000507 0.417789 -0.006858 0.001941 0.000623 -0.000085 15 N -0.001692 -0.006858 6.358460 0.403559 0.417410 -0.008982 16 O 0.000285 0.001941 0.403559 7.788287 -0.057627 0.000167 17 O -0.000047 0.000623 0.417410 -0.057627 7.774485 0.008179 18 H 0.000001 -0.000085 -0.008982 0.000167 0.008179 0.417352 19 O -0.000001 -0.000005 -0.000735 -0.000043 -0.000313 0.008032 20 H -0.000005 0.000000 0.000001 0.000000 0.000000 -0.000003 21 H -0.000002 0.000000 -0.000002 0.000000 0.000000 0.000011 22 H -0.000002 0.000000 -0.000002 0.000000 0.000000 0.000011 19 20 21 22 1 C -0.038877 0.392567 0.432423 0.432412 2 O -0.089876 -0.059847 -0.039001 -0.038995 3 C 0.399012 0.005670 -0.000335 -0.000360 4 C -0.260085 0.031002 -0.000138 -0.000089 5 C 0.095298 0.007199 -0.008942 -0.008930 6 C 0.144559 0.001002 -0.001700 -0.001698 7 C 0.019951 -0.000045 0.000162 0.000161 8 C 0.026900 0.003477 -0.000726 -0.000729 9 C -0.105358 -0.010923 0.004659 0.004629 10 H 0.000458 0.000075 -0.000039 -0.000039 11 N 0.000203 0.000025 0.000001 0.000001 12 O 0.000000 0.000000 0.000000 0.000000 13 O -0.000001 -0.000005 -0.000002 -0.000002 14 H -0.000005 0.000000 0.000000 0.000000 15 N -0.000735 0.000001 -0.000002 -0.000002 16 O -0.000043 0.000000 0.000000 0.000000 17 O -0.000313 0.000000 0.000000 0.000000 18 H 0.008032 -0.000003 0.000011 0.000011 19 O 8.263941 0.004113 -0.008160 -0.008158 20 H 0.004113 0.503533 -0.022512 -0.022513 21 H -0.008160 -0.022512 0.498112 -0.030624 22 H -0.008158 -0.022513 -0.030624 0.498107 Mulliken charges: 1 1 C -0.228386 2 O -0.304486 3 C 0.648985 4 C 0.450212 5 C -0.826329 6 C 0.266297 7 C 0.022239 8 C 0.239929 9 C -0.516369 10 H 0.212243 11 N -0.012356 12 O -0.122990 13 O -0.107928 14 H 0.227351 15 N -0.015658 16 O -0.123692 17 O -0.101673 18 H 0.222654 19 O -0.450859 20 H 0.167185 21 H 0.176813 22 H 0.176817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.292429 2 O -0.304486 3 C 0.648985 4 C 0.450212 5 C -0.603675 6 C 0.266297 7 C 0.249589 8 C 0.239929 9 C -0.304126 11 N -0.012356 12 O -0.122990 13 O -0.107928 15 N -0.015658 16 O -0.123692 17 O -0.101673 19 O -0.450859 Electronic spatial extent (au): = 4107.3720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5693 Y= 0.7355 Z= -0.0002 Tot= 4.6282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.6878 YY= -115.0740 ZZ= -87.6822 XY= -2.3599 XZ= 0.0019 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1269 YY= -18.2593 ZZ= 9.1324 XY= -2.3599 XZ= 0.0019 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -120.1806 YYY= -15.3329 ZZZ= 0.0001 XYY= -27.3853 XXY= 31.1597 XXZ= 0.0011 XZZ= 2.3527 YZZ= -0.0628 YYZ= -0.0052 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2700.4427 YYYY= -2306.5421 ZZZZ= -89.0662 XXXY= -4.6081 XXXZ= 0.0258 YYYX= -31.6745 YYYZ= -0.0037 ZZZX= -0.0008 ZZZY= 0.0005 XXYY= -973.4658 XXZZ= -495.4646 YYZZ= -327.9609 XXYZ= 0.0086 YYXZ= 0.0068 ZZXY= 2.0554 N-N= 1.071667665884D+03 E-N=-4.178319787399D+03 KE= 8.662984961996D+02 B after Tr= 0.027116 0.003580 -0.002037 Rot= 0.999999 -0.000186 0.001195 0.000009 Ang= -0.14 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 N,8,B10,9,A9,4,D8,0 O,11,B11,8,A10,9,D9,0 O,11,B12,8,A11,9,D10,0 H,7,B13,6,A12,5,D11,0 N,6,B14,7,A13,8,D12,0 O,15,B15,6,A14,7,D13,0 O,15,B16,6,A15,7,D14,0 H,5,B17,6,A16,7,D15,0 O,3,B18,4,A17,5,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.43219346 B2=1.33243251 B3=1.49628178 B4=1.38963518 B5=1.38146068 B6=1.38230142 B7=1.38104079 B8=1.3891685 B9=1.08065327 B10=1.47792386 B11=1.21023516 B12=1.21083224 B13=1.08059029 B14=1.47825928 B15=1.21052724 B16=1.21006419 B17=1.08199274 B18=1.19963067 B19=1.08534844 B20=1.08863564 B21=1.08863471 A1=114.97262374 A2=112.21107865 A3=117.74143428 A4=118.57716346 A5=122.79293146 A6=116.77412725 A7=120.51955154 A8=121.42094357 A9=118.74331498 A10=117.20303279 A11=117.13474642 A12=121.63908193 A13=118.33825549 A14=117.13218044 A15=117.13647674 A16=121.00475914 A17=123.38113301 A18=105.65087543 A19=109.97068071 A20=109.97100793 D1=-179.99841099 D2=-179.99359165 D3=179.99950839 D4=0.00047827 D5=0.00060568 D6=-0.00144353 D7=-179.99874987 D8=179.99988539 D9=-179.98782766 D10=0.01264367 D11=-179.99887276 D12=-179.99913293 D13=-0.0071191 D14=179.99355106 D15=-179.99944814 D16=0.00717968 D17=179.99474789 D18=-60.23988106 D19=60.22870969 1\1\GINC-COMPUTE-0-8\FOpt\RM062X\6-311+G(2d,p)\C8H6N2O6\ZDANOVSKAIA\16 -May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\11. m, m-dinitromethyl benzoate\\0,1\C,0.0081762632,0.0005981177,0.0016291548 \O,-0.022458522,-0.0009768249,1.4334940699\C,1.1730908757,0.0016661015 ,2.021738113\C,1.0690493162,-0.0002104848,3.5143971539\C,2.2509964483, 0.0023807445,4.2452050679\C,2.1750497107,0.0007144995,5.6245755534\C,0 .9736448428,-0.0034289911,6.3082175615\C,-0.1768564631,-0.005918966,5. 5442710973\C,-0.160322159,-0.0044152366,4.1612489339\H,-1.0882929196,- 0.0064912294,3.6074642849\N,-1.481072983,-0.0103865229,6.2394388717\O, -1.4630076108,-0.011380385,7.4495387797\O,-2.4752590292,-0.0127440318, 5.5482780704\H,0.935977625,-0.004653296,7.388150454\N,3.428402133,0.00 34578416,6.4083808175\O,3.3252529986,0.0020254418,7.6145045264\O,4.467 3270259,0.0069505583,5.7879952858\H,3.2076330773,0.0056303002,3.739691 3836\O,2.2182841868,0.0051396175,1.4329490051\H,-1.0304248735,-0.00199 77479,-0.3134616016\H,0.5214648373,0.8906027336,-0.3583071877\H,0.5264 738884,-0.8857438853,-0.360159393\\Version=EM64L-G09RevD.01\State=1-A\ HF=-869.0623415\RMSD=9.365e-09\RMSF=8.469e-06\Dipole=-0.6412462,0.0000 572,-1.7042065\Quadrupole=-12.085158,6.7895674,5.2955906,-0.059648,5.5 853643,0.0160415\PG=C01 [X(C8H6N2O6)]\\@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 7 hours 41 minutes 5.4 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Tue May 16 12:53:42 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124365/Gau-29592.chk" ------------------------------ 11. m,m-dinitromethyl benzoate ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0189856082,0.0022930406,-0.0006283084 O,0,-0.011649177,0.000718098,1.4312366067 C,0,1.1839002206,0.0033610243,2.0194806498 C,0,1.0798586612,0.001484438,3.5121396907 C,0,2.2618057933,0.0040756673,4.2429476047 C,0,2.1858590557,0.0024094223,5.6223180902 C,0,0.9844541878,-0.0017340682,6.3059600983 C,0,-0.1660471181,-0.0042240431,5.5420136341 C,0,-0.149512814,-0.0027203138,4.1589914707 H,0,-1.0774835747,-0.0047963065,3.6052068217 N,0,-1.470263638,-0.0086916,6.2371814085 O,0,-1.4521982658,-0.0096854621,7.4472813165 O,0,-2.4644496842,-0.0110491089,5.5460206072 H,0,0.94678697,-0.0029583732,7.3858929907 N,0,3.439211478,0.0051527644,6.4061233543 O,0,3.3360623436,0.0037203646,7.6122470631 O,0,4.4781363709,0.0086454811,5.7857378226 H,0,3.2184424223,0.0073252231,3.7374339204 O,0,2.2290935318,0.0068345403,1.4306915419 H,0,-1.0196155285,-0.000302825,-0.3157190648 H,0,0.5322741823,0.8922976564,-0.3605646509 H,0,0.5372832334,-0.8840489625,-0.3624168562 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4322 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0853 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3324 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4963 calculate D2E/DX2 analytically ! ! R7 R(3,19) 1.1996 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3896 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3892 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(5,18) 1.082 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3823 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.4783 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.381 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.0806 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3831 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.4779 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.2102 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.2108 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.2105 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.2101 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 105.6509 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 109.9707 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.971 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 110.9258 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 110.9262 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 109.3456 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.9726 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 112.2111 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 124.4078 calculate D2E/DX2 analytically ! ! A10 A(4,3,19) 123.3811 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 117.7414 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 121.739 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 120.5196 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 118.5772 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 120.4181 calculate D2E/DX2 analytically ! ! A16 A(6,5,18) 121.0048 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 122.7929 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 118.8688 calculate D2E/DX2 analytically ! ! A19 A(7,6,15) 118.3383 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 116.7741 calculate D2E/DX2 analytically ! ! A21 A(6,7,14) 121.6391 calculate D2E/DX2 analytically ! ! A22 A(8,7,14) 121.5868 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 122.8995 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 118.3572 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 118.7433 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 118.4368 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 121.4209 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 120.1423 calculate D2E/DX2 analytically ! ! A29 A(8,11,12) 117.203 calculate D2E/DX2 analytically ! ! A30 A(8,11,13) 117.1347 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 125.6622 calculate D2E/DX2 analytically ! ! A32 A(6,15,16) 117.1322 calculate D2E/DX2 analytically ! ! A33 A(6,15,17) 117.1365 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.7313 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 179.9947 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,3) -60.2399 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 60.2287 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -179.9984 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,19) 0.0008 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.9936 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) 0.0074 calculate D2E/DX2 analytically ! ! D8 D(19,3,4,5) 0.0072 calculate D2E/DX2 analytically ! ! D9 D(19,3,4,9) -179.9919 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) 179.9995 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,18) -0.0006 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) -0.0014 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,18) 179.9985 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) -179.9997 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) 0.0003 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) 0.0013 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) -179.9987 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0005 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,15) -179.9998 calculate D2E/DX2 analytically ! ! D20 D(18,5,6,7) -179.9994 calculate D2E/DX2 analytically ! ! D21 D(18,5,6,15) 0.0003 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0006 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,14) -179.9989 calculate D2E/DX2 analytically ! ! D24 D(15,6,7,8) -179.9991 calculate D2E/DX2 analytically ! ! D25 D(15,6,7,14) 0.0014 calculate D2E/DX2 analytically ! ! D26 D(5,6,15,16) 179.9931 calculate D2E/DX2 analytically ! ! D27 D(5,6,15,17) -0.0062 calculate D2E/DX2 analytically ! ! D28 D(7,6,15,16) -0.0071 calculate D2E/DX2 analytically ! ! D29 D(7,6,15,17) 179.9936 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,9) -0.0008 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,11) 179.9992 calculate D2E/DX2 analytically ! ! D32 D(14,7,8,9) 179.9987 calculate D2E/DX2 analytically ! ! D33 D(14,7,8,11) -0.0013 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,4) -0.0002 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) 179.9999 calculate D2E/DX2 analytically ! ! D36 D(11,8,9,4) 179.9999 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,10) -0.0001 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,12) 0.0122 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,13) -179.9873 calculate D2E/DX2 analytically ! ! D40 D(9,8,11,12) -179.9878 calculate D2E/DX2 analytically ! ! D41 D(9,8,11,13) 0.0126 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018986 0.002293 -0.000628 2 8 0 -0.011649 0.000718 1.431237 3 6 0 1.183900 0.003361 2.019481 4 6 0 1.079859 0.001484 3.512140 5 6 0 2.261806 0.004076 4.242948 6 6 0 2.185859 0.002409 5.622318 7 6 0 0.984454 -0.001734 6.305960 8 6 0 -0.166047 -0.004224 5.542014 9 6 0 -0.149513 -0.002720 4.158991 10 1 0 -1.077484 -0.004796 3.605207 11 7 0 -1.470264 -0.008692 6.237181 12 8 0 -1.452198 -0.009685 7.447281 13 8 0 -2.464450 -0.011049 5.546021 14 1 0 0.946787 -0.002958 7.385893 15 7 0 3.439211 0.005153 6.406123 16 8 0 3.336062 0.003720 7.612247 17 8 0 4.478136 0.008645 5.785738 18 1 0 3.218442 0.007325 3.737434 19 8 0 2.229094 0.006835 1.430692 20 1 0 -1.019616 -0.000303 -0.315719 21 1 0 0.532274 0.892298 -0.360565 22 1 0 0.537283 -0.884049 -0.362417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432193 0.000000 3 C 2.331924 1.332433 0.000000 4 C 3.669467 2.349797 1.496282 0.000000 5 C 4.799811 3.615844 2.470969 1.389635 0.000000 6 C 6.026016 4.732252 3.739567 2.382455 1.381461 7 C 6.380063 4.975455 4.291120 2.795451 2.426454 8 C 5.545733 4.113679 3.772354 2.381743 2.753563 9 C 4.163034 2.731239 2.521018 1.389169 2.412789 10 H 3.768865 2.421194 2.761965 2.159358 3.399654 11 N 6.413131 5.022425 4.983345 3.732168 4.231486 12 O 7.591830 6.186120 6.034087 4.679399 4.905280 13 O 6.077248 4.790388 5.074165 4.086435 4.902624 14 H 7.444564 6.031297 5.371652 3.876041 3.406968 15 N 7.262535 6.054581 4.932450 3.733859 2.462847 16 O 8.304148 7.029372 5.992565 4.679887 3.536411 17 O 7.305210 6.254592 5.003670 4.088715 2.700434 18 H 4.920331 3.968889 2.662845 2.150426 1.081993 19 O 2.633111 2.240751 1.199631 2.377645 2.812448 20 H 1.085348 2.016892 3.210709 4.365810 5.616866 21 H 1.088636 2.073962 2.622869 4.011388 4.997254 22 H 1.088635 2.073965 2.622793 4.011327 4.997212 6 7 8 9 10 6 C 0.000000 7 C 1.382301 0.000000 8 C 2.353286 1.381041 0.000000 9 C 2.755960 2.428036 1.383122 0.000000 10 H 3.836430 3.397891 2.140546 1.080653 0.000000 11 N 3.707481 2.455691 1.477924 2.462375 2.661124 12 O 4.070147 2.690716 2.298752 3.536932 3.860307 13 O 4.650954 3.531647 2.298416 2.698676 2.385471 14 H 2.155348 1.080590 2.153670 3.408044 4.288504 15 N 1.478259 2.456810 3.707380 4.234218 5.314675 16 O 2.298431 2.690070 4.068255 4.906552 5.961194 17 O 2.298104 3.532217 4.650592 4.905259 5.968233 18 H 2.149195 3.404132 3.835546 3.394250 4.297978 19 O 4.191852 5.031644 4.758129 3.619597 3.957538 20 H 6.747989 6.918304 5.919597 4.558522 3.921355 21 H 6.270656 6.741388 6.010976 4.657497 4.373036 22 H 6.270619 6.741342 6.010912 4.657420 4.372939 11 12 13 14 15 11 N 0.000000 12 O 1.210235 0.000000 13 O 1.210832 2.153938 0.000000 14 H 2.676136 2.399780 3.875788 0.000000 15 N 4.912401 5.001012 5.966008 2.678095 0.000000 16 O 4.999173 4.791120 6.157552 2.399983 1.210527 17 O 5.965531 6.158728 6.946751 3.876991 1.210064 18 H 5.313470 5.964742 5.963773 4.297881 2.677806 19 O 6.065297 7.053477 6.242243 6.091702 5.120479 20 H 6.568383 7.775049 6.037189 7.948684 8.066247 21 H 6.953574 8.106427 6.684620 7.809027 7.417909 22 H 6.953502 8.106413 6.684472 7.808990 7.417884 16 17 18 19 20 16 O 0.000000 17 O 2.154180 0.000000 18 H 3.876600 2.404658 0.000000 19 O 6.279890 4.901492 2.509955 0.000000 20 H 9.045695 8.212986 5.864234 3.688375 0.000000 21 H 8.498031 7.357153 4.979183 2.621419 1.790840 22 H 8.498033 7.357108 4.979150 2.621285 1.790844 21 22 21 H 0.000000 22 H 1.776355 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -4.618234 0.012802 -0.000110 2 8 0 -3.221085 0.327689 -0.000138 3 6 0 -2.406751 -0.726937 0.000005 4 6 0 -0.964628 -0.328015 0.000005 5 6 0 -0.013286 -1.340948 0.000010 6 6 0 1.323403 -0.992098 0.000000 7 6 0 1.754366 0.321305 -0.000005 8 6 0 0.776804 1.296829 0.000013 9 6 0 -0.575283 1.005477 0.000020 10 1 0 -1.302613 1.804728 0.000037 11 7 0 1.198609 2.713282 0.000027 12 8 0 2.388114 2.936323 -0.000208 13 8 0 0.323476 3.550096 0.000282 14 1 0 2.805218 0.573069 -0.000031 15 7 0 2.340888 -2.064466 0.000000 16 8 0 3.502381 -1.723424 -0.000138 17 8 0 1.939592 -3.206051 0.000126 18 1 0 -0.318377 -2.379037 0.000023 19 8 0 -2.775835 -1.868379 0.000134 20 1 0 -5.133650 0.967960 -0.000142 21 1 0 -4.869277 -0.564505 -0.888266 22 1 0 -4.869260 -0.564446 0.888088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5884692 0.4122286 0.2427850 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1071.6676658840 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.02D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.27D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124365/Gau-29592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RM062X) = -869.062341510 A.U. after 1 cycles NFock= 1 Conv=0.64D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 467 NBasis= 468 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 467 NOA= 58 NOB= 58 NVA= 409 NVB= 409 **** Warning!!: The largest alpha MO coefficient is 0.21316777D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.44D-14 1.45D-09 XBig12= 1.16D+02 5.30D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.44D-14 1.45D-09 XBig12= 4.77D+01 1.40D+00. 66 vectors produced by pass 2 Test12= 3.44D-14 1.45D-09 XBig12= 1.03D+00 9.66D-02. 66 vectors produced by pass 3 Test12= 3.44D-14 1.45D-09 XBig12= 1.22D-02 1.35D-02. 66 vectors produced by pass 4 Test12= 3.44D-14 1.45D-09 XBig12= 1.10D-04 1.32D-03. 66 vectors produced by pass 5 Test12= 3.44D-14 1.45D-09 XBig12= 8.27D-07 1.24D-04. 63 vectors produced by pass 6 Test12= 3.44D-14 1.45D-09 XBig12= 4.17D-09 7.24D-06. 41 vectors produced by pass 7 Test12= 3.44D-14 1.45D-09 XBig12= 3.48D-11 7.20D-07. 25 vectors produced by pass 8 Test12= 3.44D-14 1.45D-09 XBig12= 1.62D-12 1.31D-07. 19 vectors produced by pass 9 Test12= 3.44D-14 1.45D-09 XBig12= 2.66D-13 4.78D-08. 13 vectors produced by pass 10 Test12= 3.44D-14 1.45D-09 XBig12= 3.58D-14 1.93D-08. 12 vectors produced by pass 11 Test12= 3.44D-14 1.45D-09 XBig12= 4.62D-15 6.75D-09. 12 vectors produced by pass 12 Test12= 3.44D-14 1.45D-09 XBig12= 3.50D-15 6.12D-09. 12 vectors produced by pass 13 Test12= 3.44D-14 1.45D-09 XBig12= 3.91D-15 6.22D-09. 12 vectors produced by pass 14 Test12= 3.44D-14 1.45D-09 XBig12= 3.38D-15 5.63D-09. 12 vectors produced by pass 15 Test12= 3.44D-14 1.45D-09 XBig12= 9.64D-15 7.57D-09. 12 vectors produced by pass 16 Test12= 3.44D-14 1.45D-09 XBig12= 4.66D-15 5.52D-09. 12 vectors produced by pass 17 Test12= 3.44D-14 1.45D-09 XBig12= 6.30D-15 6.61D-09. 11 vectors produced by pass 18 Test12= 3.44D-14 1.45D-09 XBig12= 2.40D-15 4.56D-09. 11 vectors produced by pass 19 Test12= 3.44D-14 1.45D-09 XBig12= 5.53D-15 6.51D-09. 8 vectors produced by pass 20 Test12= 3.44D-14 1.45D-09 XBig12= 2.19D-15 6.16D-09. 8 vectors produced by pass 21 Test12= 3.44D-14 1.45D-09 XBig12= 4.26D-15 5.47D-09. 7 vectors produced by pass 22 Test12= 3.44D-14 1.45D-09 XBig12= 3.18D-15 4.41D-09. 4 vectors produced by pass 23 Test12= 3.44D-14 1.45D-09 XBig12= 8.32D-16 1.94D-09. 4 vectors produced by pass 24 Test12= 3.44D-14 1.45D-09 XBig12= 1.22D-15 2.40D-09. 4 vectors produced by pass 25 Test12= 3.44D-14 1.45D-09 XBig12= 1.90D-15 2.86D-09. 4 vectors produced by pass 26 Test12= 3.44D-14 1.45D-09 XBig12= 8.64D-15 6.12D-09. 4 vectors produced by pass 27 Test12= 3.44D-14 1.45D-09 XBig12= 2.39D-15 3.43D-09. 4 vectors produced by pass 28 Test12= 3.44D-14 1.45D-09 XBig12= 2.89D-15 4.46D-09. 4 vectors produced by pass 29 Test12= 3.44D-14 1.45D-09 XBig12= 4.76D-15 5.29D-09. 2 vectors produced by pass 30 Test12= 3.44D-14 1.45D-09 XBig12= 9.25D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 716 with 69 vectors. Isotropic polarizability for W= 0.000000 130.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.70533 -19.68994 -19.68978 -19.68833 -19.68820 Alpha occ. eigenvalues -- -19.64783 -15.03050 -15.02892 -10.71081 -10.64873 Alpha occ. eigenvalues -- -10.64825 -10.61882 -10.61614 -10.61604 -10.61524 Alpha occ. eigenvalues -- -10.61361 -1.40373 -1.40224 -1.27612 -1.21775 Alpha occ. eigenvalues -- -1.21630 -1.18097 -1.05519 -0.96781 -0.94954 Alpha occ. eigenvalues -- -0.86364 -0.84532 -0.83271 -0.76786 -0.71222 Alpha occ. eigenvalues -- -0.69992 -0.68091 -0.66016 -0.65623 -0.64857 Alpha occ. eigenvalues -- -0.64291 -0.63264 -0.62416 -0.61768 -0.60408 Alpha occ. eigenvalues -- -0.60170 -0.57640 -0.53051 -0.52083 -0.50420 Alpha occ. eigenvalues -- -0.49786 -0.49065 -0.46564 -0.42787 -0.41648 Alpha occ. eigenvalues -- -0.41208 -0.41102 -0.41050 -0.40946 -0.40846 Alpha occ. eigenvalues -- -0.39404 -0.38102 -0.37553 Alpha virt. eigenvalues -- -0.08984 -0.08278 -0.04163 -0.00533 0.00930 Alpha virt. eigenvalues -- 0.02014 0.02320 0.02552 0.02864 0.04060 Alpha virt. eigenvalues -- 0.04586 0.05018 0.05251 0.06497 0.06981 Alpha virt. eigenvalues -- 0.07615 0.08463 0.08624 0.08715 0.10780 Alpha virt. eigenvalues -- 0.10935 0.11435 0.12303 0.12836 0.13192 Alpha virt. eigenvalues -- 0.13313 0.13861 0.14836 0.14863 0.15691 Alpha virt. eigenvalues -- 0.16230 0.16525 0.17084 0.17488 0.17879 Alpha virt. eigenvalues -- 0.18661 0.19281 0.19463 0.19593 0.20064 Alpha virt. eigenvalues -- 0.21080 0.21622 0.21965 0.22770 0.22930 Alpha virt. eigenvalues -- 0.23252 0.23441 0.23594 0.23871 0.24332 Alpha virt. eigenvalues -- 0.25172 0.25402 0.26786 0.27735 0.27872 Alpha virt. eigenvalues -- 0.28278 0.28881 0.29139 0.29423 0.29887 Alpha virt. eigenvalues -- 0.30085 0.31021 0.31408 0.31763 0.32172 Alpha virt. eigenvalues -- 0.32999 0.33451 0.33811 0.34536 0.34693 Alpha virt. eigenvalues -- 0.35213 0.35928 0.36799 0.38732 0.39040 Alpha virt. eigenvalues -- 0.40312 0.40422 0.41940 0.43282 0.44060 Alpha virt. eigenvalues -- 0.44542 0.44601 0.44920 0.46413 0.47295 Alpha virt. eigenvalues -- 0.48794 0.48820 0.50241 0.51199 0.52485 Alpha virt. eigenvalues -- 0.53436 0.54047 0.54633 0.55172 0.55571 Alpha virt. eigenvalues -- 0.56207 0.57472 0.58206 0.58970 0.60313 Alpha virt. eigenvalues -- 0.60698 0.60714 0.61361 0.62670 0.63112 Alpha virt. eigenvalues -- 0.63682 0.63826 0.66396 0.67510 0.67918 Alpha virt. eigenvalues -- 0.68099 0.69353 0.70502 0.71144 0.71908 Alpha virt. eigenvalues -- 0.73774 0.74596 0.75514 0.76555 0.76598 Alpha virt. eigenvalues -- 0.78932 0.80235 0.80767 0.82233 0.82592 Alpha virt. eigenvalues -- 0.82733 0.84000 0.85137 0.85267 0.87746 Alpha virt. eigenvalues -- 0.88348 0.89512 0.90122 0.91611 0.93006 Alpha virt. eigenvalues -- 0.93154 0.94218 0.94543 0.97977 1.00091 Alpha virt. eigenvalues -- 1.00499 1.01799 1.02815 1.03941 1.05329 Alpha virt. eigenvalues -- 1.06708 1.07951 1.08507 1.09021 1.09344 Alpha virt. eigenvalues -- 1.10181 1.10623 1.11666 1.12072 1.12647 Alpha virt. eigenvalues -- 1.13566 1.14444 1.15604 1.16523 1.17314 Alpha virt. eigenvalues -- 1.18195 1.18560 1.18752 1.20801 1.21302 Alpha virt. eigenvalues -- 1.23359 1.24300 1.25957 1.27000 1.27458 Alpha virt. eigenvalues -- 1.27877 1.28311 1.28573 1.29582 1.29927 Alpha virt. eigenvalues -- 1.31376 1.32096 1.33599 1.34278 1.35567 Alpha virt. eigenvalues -- 1.36138 1.37248 1.37634 1.38282 1.39077 Alpha virt. eigenvalues -- 1.42327 1.45753 1.47103 1.49639 1.52794 Alpha virt. eigenvalues -- 1.55069 1.55281 1.55352 1.57324 1.60701 Alpha virt. eigenvalues -- 1.60768 1.63473 1.63647 1.66252 1.66934 Alpha virt. eigenvalues -- 1.66977 1.68361 1.69261 1.69919 1.70953 Alpha virt. eigenvalues -- 1.73134 1.75134 1.75395 1.76903 1.78926 Alpha virt. eigenvalues -- 1.81638 1.82812 1.83853 1.86418 1.86976 Alpha virt. eigenvalues -- 1.87735 1.89557 1.90032 1.91494 1.91793 Alpha virt. eigenvalues -- 1.92642 1.94680 1.95800 1.98909 2.00007 Alpha virt. eigenvalues -- 2.00221 2.04160 2.05949 2.08354 2.08717 Alpha virt. eigenvalues -- 2.12651 2.16982 2.18364 2.20048 2.20421 Alpha virt. eigenvalues -- 2.26466 2.27097 2.28893 2.32021 2.32469 Alpha virt. eigenvalues -- 2.36046 2.38725 2.43655 2.44648 2.52706 Alpha virt. eigenvalues -- 2.55704 2.57503 2.59478 2.60444 2.63025 Alpha virt. eigenvalues -- 2.63878 2.65430 2.66165 2.66260 2.68584 Alpha virt. eigenvalues -- 2.72280 2.73094 2.76219 2.79373 2.79430 Alpha virt. eigenvalues -- 2.79810 2.83231 2.84135 2.86464 2.88938 Alpha virt. eigenvalues -- 2.90669 2.92965 2.93081 2.96722 2.96790 Alpha virt. eigenvalues -- 3.03080 3.06015 3.09031 3.12344 3.15714 Alpha virt. eigenvalues -- 3.18386 3.18796 3.19936 3.22266 3.23025 Alpha virt. eigenvalues -- 3.24718 3.24990 3.26795 3.27677 3.35438 Alpha virt. eigenvalues -- 3.36234 3.37573 3.40209 3.41897 3.42757 Alpha virt. eigenvalues -- 3.45949 3.46881 3.48705 3.49427 3.52360 Alpha virt. eigenvalues -- 3.53654 3.54720 3.55775 3.56433 3.57408 Alpha virt. eigenvalues -- 3.57582 3.60263 3.61032 3.62345 3.64852 Alpha virt. eigenvalues -- 3.70046 3.72064 3.73151 3.82280 3.84275 Alpha virt. eigenvalues -- 3.86019 3.86671 3.87618 3.90897 3.92261 Alpha virt. eigenvalues -- 3.92678 3.93784 3.98097 4.00699 4.05112 Alpha virt. eigenvalues -- 4.12000 4.13834 4.16721 4.18441 4.25513 Alpha virt. eigenvalues -- 4.27665 4.35922 4.53447 4.54030 4.58811 Alpha virt. eigenvalues -- 4.64720 4.66715 4.77335 4.79280 4.80144 Alpha virt. eigenvalues -- 4.81005 4.81323 4.82688 5.04064 5.07597 Alpha virt. eigenvalues -- 5.08016 5.08270 5.10415 5.10889 5.11419 Alpha virt. eigenvalues -- 5.11543 5.12217 5.13512 5.15539 5.16486 Alpha virt. eigenvalues -- 5.27688 5.41854 5.49534 5.49987 5.55087 Alpha virt. eigenvalues -- 5.56910 5.58506 5.92606 6.06418 6.12162 Alpha virt. eigenvalues -- 6.20712 6.42128 6.43125 6.71321 6.71521 Alpha virt. eigenvalues -- 6.73267 6.73457 6.75261 6.80298 6.81717 Alpha virt. eigenvalues -- 6.84211 6.87067 6.89090 6.90030 6.90104 Alpha virt. eigenvalues -- 6.90428 6.93374 6.93787 6.98043 7.02863 Alpha virt. eigenvalues -- 7.03112 7.03296 7.08126 7.13940 7.16409 Alpha virt. eigenvalues -- 7.19746 7.22888 7.24727 7.25342 7.28081 Alpha virt. eigenvalues -- 7.28658 7.41318 7.47433 23.72638 24.02726 Alpha virt. eigenvalues -- 24.06793 24.07778 24.17064 24.24311 24.24435 Alpha virt. eigenvalues -- 24.30954 35.63268 35.65131 50.04039 50.04790 Alpha virt. eigenvalues -- 50.08269 50.15149 50.16102 50.16591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076875 0.133595 0.109354 -0.138931 0.045191 -0.007982 2 O 0.133595 8.355650 -0.006374 -0.084211 -0.205660 -0.009216 3 C 0.109354 -0.006374 9.530095 -3.487283 -0.789217 -0.841225 4 C -0.138931 -0.084211 -3.487283 20.101895 0.673338 -3.259668 5 C 0.045191 -0.205660 -0.789217 0.673338 15.978501 -0.581940 6 C -0.007982 -0.009216 -0.841225 -3.259668 -0.581940 17.865970 7 C -0.010879 0.015335 0.817090 -4.292669 -4.709586 0.741227 8 C -0.088354 0.214593 -0.791154 -4.805261 -3.351035 -3.649462 9 C -0.109741 0.112752 0.317393 0.738377 -0.942624 -3.587326 10 H 0.000884 0.006751 0.038508 -0.080953 -0.019088 -0.000791 11 N -0.001161 -0.001237 -0.015791 -0.064839 0.084751 -0.041413 12 O -0.000064 -0.000079 0.014511 0.049090 -0.049603 0.124711 13 O 0.001348 -0.000950 0.022884 0.249275 -0.010791 0.045813 14 H 0.000005 -0.000016 0.003688 0.017071 -0.014402 -0.053310 15 N -0.000256 0.000357 -0.009347 -0.134475 0.162509 -0.160905 16 O -0.000048 -0.000001 0.004172 0.069208 -0.128769 -0.467684 17 O 0.000092 0.000026 0.041745 0.251494 0.208121 -0.531869 18 H -0.000068 0.000889 -0.012023 -0.022361 0.392006 0.006610 19 O -0.038877 -0.089876 0.399012 -0.260085 0.095298 0.144559 20 H 0.392567 -0.059847 0.005670 0.031002 0.007199 0.001002 21 H 0.432423 -0.039001 -0.000335 -0.000138 -0.008942 -0.001700 22 H 0.432412 -0.038995 -0.000360 -0.000089 -0.008930 -0.001698 7 8 9 10 11 12 1 C -0.010879 -0.088354 -0.109741 0.000884 -0.001161 -0.000064 2 O 0.015335 0.214593 0.112752 0.006751 -0.001237 -0.000079 3 C 0.817090 -0.791154 0.317393 0.038508 -0.015791 0.014511 4 C -4.292669 -4.805261 0.738377 -0.080953 -0.064839 0.049090 5 C -4.709586 -3.351035 -0.942624 -0.019088 0.084751 -0.049603 6 C 0.741227 -3.649462 -3.587326 -0.000791 -0.041413 0.124711 7 C 16.632202 2.121734 -6.402483 0.012411 -0.182897 0.460069 8 C 2.121734 21.001994 -3.750782 0.028940 -0.292879 -0.412950 9 C -6.402483 -3.750782 19.429365 0.373343 0.365202 -0.205494 10 H 0.012411 0.028940 0.373343 0.428493 -0.012009 0.000323 11 N -0.182897 -0.292879 0.365202 -0.012009 6.372577 0.394547 12 O 0.460069 -0.412950 -0.205494 0.000323 0.394547 7.796338 13 O -0.042407 -0.562567 0.255830 0.010641 0.423130 -0.057671 14 H 0.470832 -0.044994 -0.014953 -0.000090 -0.007977 0.002883 15 N -0.105954 -0.014611 0.123895 0.000049 -0.016089 0.009327 16 O 0.484693 0.060227 -0.041379 0.000018 0.009931 -0.003244 17 O -0.050314 0.063778 -0.022627 -0.000009 -0.001755 0.000280 18 H -0.000872 0.003933 -0.015385 -0.000120 0.000036 0.000016 19 O 0.019951 0.026900 -0.105358 0.000458 0.000203 0.000000 20 H -0.000045 0.003477 -0.010923 0.000075 0.000025 0.000000 21 H 0.000162 -0.000726 0.004659 -0.000039 0.000001 0.000000 22 H 0.000161 -0.000729 0.004629 -0.000039 0.000001 0.000000 13 14 15 16 17 18 1 C 0.001348 0.000005 -0.000256 -0.000048 0.000092 -0.000068 2 O -0.000950 -0.000016 0.000357 -0.000001 0.000026 0.000889 3 C 0.022884 0.003688 -0.009347 0.004172 0.041745 -0.012023 4 C 0.249275 0.017071 -0.134475 0.069208 0.251494 -0.022361 5 C -0.010791 -0.014402 0.162509 -0.128769 0.208121 0.392006 6 C 0.045813 -0.053310 -0.160905 -0.467684 -0.531869 0.006610 7 C -0.042407 0.470832 -0.105954 0.484693 -0.050314 -0.000872 8 C -0.562567 -0.044994 -0.014611 0.060227 0.063778 0.003933 9 C 0.255830 -0.014953 0.123895 -0.041379 -0.022627 -0.015385 10 H 0.010641 -0.000090 0.000049 0.000018 -0.000009 -0.000120 11 N 0.423130 -0.007977 -0.016089 0.009931 -0.001755 0.000036 12 O -0.057671 0.002883 0.009327 -0.003244 0.000280 0.000016 13 O 7.774348 0.000507 -0.001692 0.000285 -0.000047 0.000001 14 H 0.000507 0.417789 -0.006858 0.001941 0.000623 -0.000085 15 N -0.001692 -0.006858 6.358460 0.403559 0.417410 -0.008982 16 O 0.000285 0.001941 0.403559 7.788287 -0.057627 0.000167 17 O -0.000047 0.000623 0.417410 -0.057627 7.774484 0.008179 18 H 0.000001 -0.000085 -0.008982 0.000167 0.008179 0.417352 19 O -0.000001 -0.000005 -0.000735 -0.000043 -0.000313 0.008032 20 H -0.000005 0.000000 0.000001 0.000000 0.000000 -0.000003 21 H -0.000002 0.000000 -0.000002 0.000000 0.000000 0.000011 22 H -0.000002 0.000000 -0.000002 0.000000 0.000000 0.000011 19 20 21 22 1 C -0.038877 0.392567 0.432423 0.432412 2 O -0.089876 -0.059847 -0.039001 -0.038995 3 C 0.399012 0.005670 -0.000335 -0.000360 4 C -0.260085 0.031002 -0.000138 -0.000089 5 C 0.095298 0.007199 -0.008942 -0.008930 6 C 0.144559 0.001002 -0.001700 -0.001698 7 C 0.019951 -0.000045 0.000162 0.000161 8 C 0.026900 0.003477 -0.000726 -0.000729 9 C -0.105358 -0.010923 0.004659 0.004629 10 H 0.000458 0.000075 -0.000039 -0.000039 11 N 0.000203 0.000025 0.000001 0.000001 12 O 0.000000 0.000000 0.000000 0.000000 13 O -0.000001 -0.000005 -0.000002 -0.000002 14 H -0.000005 0.000000 0.000000 0.000000 15 N -0.000735 0.000001 -0.000002 -0.000002 16 O -0.000043 0.000000 0.000000 0.000000 17 O -0.000313 0.000000 0.000000 0.000000 18 H 0.008032 -0.000003 0.000011 0.000011 19 O 8.263941 0.004113 -0.008160 -0.008158 20 H 0.004113 0.503533 -0.022512 -0.022513 21 H -0.008160 -0.022512 0.498112 -0.030624 22 H -0.008158 -0.022513 -0.030624 0.498107 Mulliken charges: 1 1 C -0.228386 2 O -0.304486 3 C 0.648986 4 C 0.450213 5 C -0.826329 6 C 0.266297 7 C 0.022239 8 C 0.239928 9 C -0.516369 10 H 0.212243 11 N -0.012356 12 O -0.122990 13 O -0.107928 14 H 0.227351 15 N -0.015658 16 O -0.123692 17 O -0.101672 18 H 0.222654 19 O -0.450859 20 H 0.167185 21 H 0.176813 22 H 0.176817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.292429 2 O -0.304486 3 C 0.648986 4 C 0.450213 5 C -0.603675 6 C 0.266297 7 C 0.249589 8 C 0.239928 9 C -0.304126 11 N -0.012356 12 O -0.122990 13 O -0.107928 15 N -0.015658 16 O -0.123692 17 O -0.101672 19 O -0.450859 APT charges: 1 1 C 0.481160 2 O -0.924046 3 C 1.309169 4 C -0.211739 5 C 0.015419 6 C -0.077001 7 C -0.008354 8 C -0.084429 9 C 0.014220 10 H 0.156093 11 N 1.229192 12 O -0.681390 13 O -0.680479 14 H 0.176432 15 N 1.231132 16 O -0.683776 17 O -0.678195 18 H 0.160031 19 O -0.760757 20 H 0.020247 21 H -0.001469 22 H -0.001461 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.498478 2 O -0.924046 3 C 1.309169 4 C -0.211739 5 C 0.175450 6 C -0.077001 7 C 0.168078 8 C -0.084429 9 C 0.170312 11 N 1.229192 12 O -0.681390 13 O -0.680479 15 N 1.231132 16 O -0.683776 17 O -0.678195 19 O -0.760757 Electronic spatial extent (au): = 4107.3720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5693 Y= 0.7355 Z= -0.0002 Tot= 4.6282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.6878 YY= -115.0740 ZZ= -87.6822 XY= -2.3599 XZ= 0.0019 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1269 YY= -18.2593 ZZ= 9.1324 XY= -2.3599 XZ= 0.0019 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -120.1806 YYY= -15.3330 ZZZ= 0.0001 XYY= -27.3852 XXY= 31.1597 XXZ= 0.0011 XZZ= 2.3527 YZZ= -0.0628 YYZ= -0.0052 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2700.4431 YYYY= -2306.5418 ZZZZ= -89.0662 XXXY= -4.6079 XXXZ= 0.0257 YYYX= -31.6746 YYYZ= -0.0037 ZZZX= -0.0008 ZZZY= 0.0005 XXYY= -973.4657 XXZZ= -495.4646 YYZZ= -327.9609 XXYZ= 0.0086 YYXZ= 0.0068 ZZXY= 2.0554 N-N= 1.071667665884D+03 E-N=-4.178319784759D+03 KE= 8.662984947728D+02 Exact polarizability: 170.747 0.083 153.559 -0.003 -0.001 68.536 Approx polarizability: 210.300 5.201 200.008 -0.009 -0.002 95.981 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 -0.0008 -0.0004 3.3261 9.1906 9.8357 Low frequencies --- 43.6340 45.7211 48.1683 Diagonal vibrational polarizability: 28.6830273 16.7951963 41.6679118 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 -- 43.5875 45.6979 48.1483 Red. masses -- 11.0559 13.0163 9.5358 Frc consts -- 0.0124 0.0160 0.0130 IR Inten -- 0.4618 0.1850 0.8027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 0.00 0.00 -0.18 0.00 0.00 -0.19 2 8 0.00 0.00 0.20 0.00 0.00 -0.16 0.00 0.00 -0.25 3 6 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.13 4 6 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.05 5 6 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.02 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.01 9 6 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 0.02 10 1 0.00 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 0.01 11 7 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 0.01 12 8 0.00 0.00 0.46 0.00 0.00 0.37 0.00 0.00 0.13 13 8 0.00 0.00 -0.54 0.00 0.00 -0.19 0.00 0.00 -0.10 14 1 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 15 7 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.08 16 8 0.00 0.00 0.15 0.00 0.00 -0.61 0.00 0.00 0.18 17 8 0.00 0.00 -0.14 0.00 0.00 0.39 0.00 0.00 -0.39 18 1 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 0.04 19 8 0.00 0.00 -0.18 0.00 0.00 0.21 0.00 0.00 0.49 20 1 0.00 0.00 0.42 0.00 0.00 -0.34 0.00 0.00 -0.51 21 1 -0.07 0.12 0.20 0.05 -0.12 -0.12 0.02 -0.28 -0.01 22 1 0.07 -0.12 0.20 -0.05 0.12 -0.12 -0.02 0.28 -0.01 4 5 6 A A A Frequencies -- 88.7150 107.3015 150.2528 Red. masses -- 5.0141 5.8189 3.0765 Frc consts -- 0.0233 0.0395 0.0409 IR Inten -- 1.7649 0.6624 10.1351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.25 0.08 0.36 0.00 0.00 0.00 0.15 2 8 0.00 0.00 0.14 0.13 0.11 0.00 0.00 0.00 -0.16 3 6 0.00 0.00 0.08 -0.01 -0.01 0.00 0.00 0.00 -0.09 4 6 0.00 0.00 0.22 0.02 -0.12 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.19 0.04 -0.10 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.12 0.04 -0.06 0.00 0.00 0.00 0.14 7 6 0.00 0.00 0.09 0.00 -0.04 0.00 0.00 0.00 0.21 8 6 0.00 0.00 0.12 -0.02 -0.07 0.00 0.00 0.00 0.14 9 6 0.00 0.00 0.20 0.00 -0.12 0.00 0.00 0.00 0.04 10 1 0.00 0.00 0.19 -0.02 -0.14 0.00 0.00 0.00 -0.04 11 7 0.00 0.00 -0.05 -0.12 -0.05 0.00 0.00 0.00 0.00 12 8 0.00 0.00 -0.10 -0.14 0.04 0.00 0.00 0.00 -0.09 13 8 0.00 0.00 -0.14 -0.18 -0.11 0.00 0.00 0.00 -0.06 14 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.25 15 7 0.00 0.00 -0.04 0.10 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.08 0.08 0.06 0.00 0.00 0.00 -0.09 17 8 0.00 0.00 -0.14 0.17 -0.03 0.00 0.00 0.00 -0.07 18 1 0.00 0.00 0.15 0.08 -0.12 0.00 0.00 0.00 -0.02 19 8 0.00 0.00 -0.13 -0.15 0.04 0.00 0.00 0.00 -0.07 20 1 0.00 0.00 -0.11 0.25 0.45 0.00 0.00 0.00 -0.20 21 1 0.20 0.23 -0.45 -0.02 0.40 0.00 -0.12 -0.39 0.44 22 1 -0.20 -0.23 -0.45 -0.02 0.40 0.00 0.12 0.39 0.44 7 8 9 A A A Frequencies -- 157.6815 178.7100 204.7929 Red. masses -- 13.4894 1.3138 4.7356 Frc consts -- 0.1976 0.0247 0.1170 IR Inten -- 2.9344 0.7342 0.0269 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 2 8 0.14 0.01 0.00 0.00 0.00 -0.07 0.00 0.00 0.06 3 6 0.14 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 4 6 0.12 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 5 6 0.10 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.32 6 6 0.10 0.03 0.00 0.00 0.00 0.05 0.00 0.00 0.18 7 6 0.14 0.05 0.00 0.00 0.00 0.08 0.00 0.00 -0.01 8 6 0.11 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.20 9 6 0.12 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.33 10 1 0.12 0.02 0.00 0.00 0.00 -0.09 0.00 0.00 -0.58 11 7 -0.14 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 12 8 -0.19 0.38 0.00 0.00 0.00 -0.02 0.00 0.00 0.08 13 8 -0.31 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 14 1 0.15 0.04 0.00 0.00 0.00 0.12 0.00 0.00 -0.01 15 7 -0.10 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.02 16 8 -0.03 -0.44 0.00 0.00 0.00 -0.03 0.00 0.00 -0.07 17 8 -0.36 -0.08 0.00 0.00 0.00 -0.02 0.00 0.00 -0.10 18 1 0.10 0.07 0.00 0.00 0.00 -0.01 0.00 0.00 0.54 19 8 0.18 0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 20 1 0.12 -0.03 0.00 0.00 0.00 0.62 0.00 0.00 -0.14 21 1 0.16 -0.02 0.00 -0.16 0.46 -0.22 0.06 -0.09 0.04 22 1 0.16 -0.02 0.00 0.16 -0.46 -0.22 -0.06 0.09 0.04 10 11 12 A A A Frequencies -- 228.2108 264.9930 322.9616 Red. masses -- 4.2169 6.3742 7.6530 Frc consts -- 0.1294 0.2637 0.4703 IR Inten -- 1.1625 5.5844 1.3282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.11 0.24 0.00 0.29 -0.11 0.00 2 8 0.00 0.00 0.23 0.17 -0.16 0.00 0.21 0.12 0.00 3 6 0.00 0.00 0.04 0.06 -0.22 0.00 0.18 0.12 0.00 4 6 0.00 0.00 -0.18 0.00 -0.07 0.00 0.05 0.05 0.00 5 6 0.00 0.00 -0.20 0.03 0.00 0.00 -0.09 -0.03 0.00 6 6 0.00 0.00 0.04 -0.01 0.09 0.00 -0.13 -0.04 0.00 7 6 0.00 0.00 0.27 -0.07 0.09 0.00 -0.10 -0.06 0.00 8 6 0.00 0.00 0.06 -0.12 0.06 0.00 -0.04 -0.05 0.00 9 6 0.00 0.00 -0.17 -0.10 -0.02 0.00 -0.02 0.03 0.00 10 1 0.00 0.00 -0.27 -0.15 -0.07 0.00 -0.02 0.02 0.00 11 7 0.00 0.00 0.01 -0.01 0.03 0.00 -0.06 -0.13 0.00 12 8 0.00 0.00 -0.05 0.02 -0.13 0.00 -0.06 -0.16 0.00 13 8 0.00 0.00 -0.01 0.10 0.15 0.00 -0.08 -0.15 0.00 14 1 0.00 0.00 0.50 -0.09 0.15 0.00 -0.09 -0.10 0.00 15 7 0.00 0.00 0.01 -0.08 0.07 0.00 -0.15 0.07 0.00 16 8 0.00 0.00 -0.04 -0.05 -0.02 0.00 -0.19 0.22 0.00 17 8 0.00 0.00 0.00 -0.18 0.11 0.00 -0.05 0.03 0.00 18 1 0.00 0.00 -0.31 0.09 -0.01 0.00 -0.18 0.00 0.00 19 8 0.00 0.00 0.10 0.09 -0.23 0.00 0.21 0.11 0.00 20 1 0.00 0.00 -0.37 0.39 0.39 0.00 0.09 -0.22 0.00 21 1 0.26 -0.11 -0.11 -0.07 0.32 0.00 0.41 -0.17 0.01 22 1 -0.26 0.11 -0.11 -0.07 0.32 0.00 0.41 -0.17 -0.01 13 14 15 A A A Frequencies -- 349.8890 367.9037 382.1174 Red. masses -- 6.5632 10.3857 9.7621 Frc consts -- 0.4734 0.8282 0.8398 IR Inten -- 8.4352 0.3738 8.4626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.19 0.00 0.17 -0.06 0.00 0.15 -0.14 0.00 2 8 -0.08 -0.12 0.00 0.13 0.03 0.00 0.12 -0.02 0.00 3 6 0.00 -0.05 0.00 0.06 0.00 0.00 -0.05 -0.13 0.00 4 6 -0.02 0.08 0.00 0.00 -0.03 0.00 0.02 -0.19 0.00 5 6 -0.11 0.00 0.00 -0.12 -0.14 0.00 0.00 -0.16 0.00 6 6 -0.11 -0.08 0.00 -0.13 -0.18 0.00 -0.06 0.01 0.00 7 6 0.03 -0.11 0.00 -0.23 -0.08 0.00 0.09 -0.03 0.00 8 6 0.14 -0.02 0.00 -0.12 0.11 0.00 0.16 -0.01 0.00 9 6 0.10 0.04 0.00 -0.10 0.03 0.00 0.15 -0.18 0.00 10 1 0.15 0.09 0.00 -0.19 -0.05 0.00 0.13 -0.19 0.00 11 7 0.10 0.02 0.00 -0.03 0.25 0.00 0.15 0.09 0.00 12 8 0.06 0.23 0.00 -0.02 0.16 0.00 0.12 0.29 0.00 13 8 -0.03 -0.12 0.00 0.10 0.40 0.00 0.06 -0.02 0.00 14 1 0.06 -0.24 0.00 -0.21 -0.12 0.00 0.13 -0.18 0.00 15 7 -0.10 -0.03 0.00 0.00 -0.21 0.00 -0.14 0.11 0.00 16 8 -0.16 0.17 0.00 -0.07 -0.03 0.00 -0.17 0.19 0.00 17 8 0.09 -0.10 0.00 0.24 -0.31 0.00 -0.15 0.11 0.00 18 1 -0.20 0.02 0.00 -0.24 -0.11 0.00 0.13 -0.19 0.00 19 8 0.25 -0.14 0.00 -0.01 0.02 0.00 -0.40 -0.03 0.00 20 1 0.10 0.33 0.00 0.08 -0.11 0.00 0.05 -0.19 0.00 21 1 -0.31 0.27 -0.01 0.22 -0.09 0.00 0.22 -0.18 0.01 22 1 -0.31 0.27 0.01 0.22 -0.09 0.00 0.22 -0.18 -0.01 16 17 18 A A A Frequencies -- 471.0812 484.6086 513.9572 Red. masses -- 5.4525 5.3776 8.0381 Frc consts -- 0.7129 0.7441 1.2510 IR Inten -- 0.0289 0.1561 5.4135 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.19 -0.03 0.00 2 8 0.00 0.00 0.00 0.00 0.00 -0.10 0.14 -0.10 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.18 -0.03 -0.15 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.39 -0.11 0.24 0.00 5 6 0.00 0.00 0.19 0.00 0.00 -0.09 -0.05 0.31 0.00 6 6 0.00 0.00 -0.35 0.00 0.00 -0.21 0.01 0.06 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.23 -0.04 0.06 0.00 8 6 0.00 0.00 0.35 0.00 0.00 -0.22 -0.06 0.04 0.00 9 6 0.00 0.00 -0.19 0.00 0.00 -0.08 -0.16 0.29 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.26 -0.05 0.38 0.00 11 7 0.00 0.00 0.15 0.00 0.00 -0.09 0.10 -0.08 0.00 12 8 0.00 0.00 -0.07 0.00 0.00 0.03 0.08 0.07 0.00 13 8 0.00 0.00 -0.07 0.00 0.00 0.05 -0.04 -0.24 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.67 -0.07 0.19 0.00 15 7 0.00 0.00 -0.16 0.00 0.00 -0.09 0.02 -0.07 0.00 16 8 0.00 0.00 0.07 0.00 0.00 0.03 0.01 -0.05 0.00 17 8 0.00 0.00 0.07 0.00 0.00 0.05 0.12 -0.11 0.00 18 1 0.00 0.00 0.52 0.00 0.00 -0.28 -0.17 0.34 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.24 -0.10 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.06 0.21 -0.02 0.00 21 1 0.00 0.00 0.00 -0.09 -0.01 0.04 0.17 -0.03 0.01 22 1 0.00 0.00 0.00 0.09 0.01 0.04 0.17 -0.03 -0.01 19 20 21 A A A Frequencies -- 540.3197 616.0412 634.9288 Red. masses -- 9.5255 4.7462 3.2771 Frc consts -- 1.6385 1.0613 0.7784 IR Inten -- 6.5139 0.1916 3.9536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 -0.04 0.00 -0.04 0.06 0.00 0.00 0.00 -0.03 3 6 -0.01 -0.04 0.00 0.02 0.05 0.00 0.00 0.00 0.11 4 6 0.03 0.04 0.00 0.05 -0.13 0.00 0.00 0.00 0.19 5 6 0.16 0.20 0.00 0.21 -0.03 0.00 0.00 0.00 -0.18 6 6 0.14 0.12 0.00 0.11 0.09 0.00 0.00 0.00 0.18 7 6 0.34 0.11 0.00 -0.07 0.20 0.00 0.00 0.00 -0.16 8 6 0.14 -0.02 0.00 -0.16 0.05 0.00 0.00 0.00 0.17 9 6 0.17 -0.01 0.00 -0.18 -0.09 0.00 0.00 0.00 -0.16 10 1 0.29 0.10 0.00 -0.37 -0.27 0.00 0.00 0.00 -0.53 11 7 -0.17 0.01 0.00 0.10 -0.03 0.00 0.00 0.00 0.06 12 8 -0.14 -0.24 0.00 0.10 0.09 0.00 0.00 0.00 -0.02 13 8 -0.04 0.18 0.00 0.03 -0.14 0.00 0.00 0.00 -0.02 14 1 0.32 0.15 0.00 -0.15 0.50 0.00 0.00 0.00 -0.48 15 7 -0.16 -0.13 0.00 -0.07 -0.07 0.00 0.00 0.00 0.07 16 8 -0.28 0.16 0.00 -0.12 0.04 0.00 0.00 0.00 -0.02 17 8 0.10 -0.25 0.00 0.02 -0.13 0.00 0.00 0.00 -0.02 18 1 0.32 0.15 0.00 0.43 -0.10 0.00 0.00 0.00 -0.53 19 8 -0.11 -0.02 0.00 0.06 0.05 0.00 0.00 0.00 -0.03 20 1 0.02 0.02 0.00 -0.10 -0.01 0.00 0.00 0.00 0.02 21 1 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 -0.01 0.01 22 1 -0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.01 0.01 22 23 24 A A A Frequencies -- 747.8296 760.7860 764.0543 Red. masses -- 7.8128 5.3555 11.8336 Frc consts -- 2.5743 1.8263 4.0702 IR Inten -- 33.9606 62.5386 58.2854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 -0.25 0.00 0.00 0.00 -0.07 0.01 -0.05 0.00 3 6 0.22 0.02 0.00 0.00 0.00 0.29 0.01 0.00 0.00 4 6 0.34 0.09 0.00 0.00 0.00 -0.08 0.03 -0.05 0.00 5 6 0.14 -0.13 0.00 0.00 0.00 -0.03 -0.17 -0.18 0.00 6 6 0.09 -0.16 0.00 0.00 0.00 -0.10 -0.28 0.26 0.00 7 6 -0.19 -0.07 0.00 0.00 0.00 -0.04 -0.07 0.27 0.00 8 6 0.01 0.15 0.00 0.00 0.00 -0.10 0.13 0.38 0.00 9 6 0.06 0.22 0.00 0.00 0.00 -0.05 0.24 -0.06 0.00 10 1 -0.11 0.06 0.00 0.00 0.00 0.49 0.07 -0.22 0.00 11 7 0.00 0.05 0.00 0.00 0.00 0.31 0.06 0.16 0.00 12 8 0.03 -0.09 0.00 0.00 0.00 -0.10 0.17 -0.23 0.00 13 8 -0.10 -0.03 0.00 0.00 0.00 -0.10 -0.25 -0.12 0.00 14 1 -0.20 -0.07 0.00 0.00 0.00 0.46 0.02 -0.13 0.00 15 7 0.04 -0.05 0.00 0.00 0.00 0.29 -0.12 0.11 0.00 16 8 0.00 0.12 0.00 0.00 0.00 -0.09 -0.05 -0.27 0.00 17 8 -0.13 -0.01 0.00 0.00 0.00 -0.09 0.26 0.00 0.00 18 1 -0.14 -0.04 0.00 0.00 0.00 0.44 0.02 -0.24 0.00 19 8 -0.17 0.17 0.00 0.00 0.00 -0.09 -0.02 0.00 0.00 20 1 0.25 0.19 0.00 0.00 0.00 0.04 0.06 0.03 0.00 21 1 -0.35 0.10 -0.02 -0.06 -0.01 0.02 -0.03 0.01 0.00 22 1 -0.35 0.10 0.02 0.06 0.01 0.02 -0.03 0.01 0.00 25 26 27 A A A Frequencies -- 805.0276 808.7851 854.8421 Red. masses -- 9.1642 7.4721 8.7162 Frc consts -- 3.4992 2.8798 3.7528 IR Inten -- 0.0222 1.8096 7.2276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 0.00 2 8 0.00 0.00 0.00 0.00 0.00 -0.12 -0.02 0.28 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 0.53 -0.18 -0.11 0.00 4 6 0.00 0.00 0.01 0.00 0.00 -0.29 -0.03 -0.01 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 -0.01 0.05 -0.01 0.00 6 6 0.00 0.00 -0.29 0.00 0.00 0.11 0.11 -0.12 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.05 -0.07 -0.02 0.00 8 6 0.00 0.00 0.25 0.00 0.00 0.14 0.05 0.16 0.00 9 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.05 0.05 0.00 10 1 0.00 0.00 -0.44 0.00 0.00 0.34 0.01 0.02 0.00 11 7 0.00 0.00 -0.43 0.00 0.00 -0.25 0.06 0.21 0.00 12 8 0.00 0.00 0.12 0.00 0.00 0.07 0.18 -0.15 0.00 13 8 0.00 0.00 0.12 0.00 0.00 0.07 -0.24 -0.02 0.00 14 1 0.00 0.00 0.06 0.00 0.00 -0.43 -0.06 -0.04 0.00 15 7 0.00 0.00 0.48 0.00 0.00 -0.20 0.14 -0.15 0.00 16 8 0.00 0.00 -0.14 0.00 0.00 0.06 0.09 0.20 0.00 17 8 0.00 0.00 -0.14 0.00 0.00 0.06 -0.21 -0.09 0.00 18 1 0.00 0.00 0.40 0.00 0.00 0.35 -0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.14 0.04 -0.24 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.06 -0.47 -0.22 0.00 21 1 0.00 0.00 0.00 -0.10 -0.01 0.03 0.27 -0.11 0.02 22 1 0.00 0.00 0.00 0.10 0.01 0.03 0.27 -0.11 -0.02 28 29 30 A A A Frequencies -- 931.7423 958.5841 962.8247 Red. masses -- 7.1345 1.5762 9.4158 Frc consts -- 3.6493 0.8533 5.1428 IR Inten -- 9.1491 15.9416 23.9671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.03 0.25 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 3 6 -0.01 -0.14 0.00 0.00 0.00 -0.06 0.04 0.02 0.00 4 6 0.23 0.05 0.00 0.00 0.00 0.08 -0.05 -0.03 0.00 5 6 0.16 -0.09 0.00 0.00 0.00 -0.04 0.14 0.16 0.00 6 6 0.06 -0.06 0.00 0.00 0.00 0.04 0.13 -0.15 0.00 7 6 -0.12 -0.09 0.00 0.00 0.00 -0.06 0.10 -0.27 0.00 8 6 0.02 0.04 0.00 0.00 0.00 0.08 -0.06 -0.25 0.00 9 6 0.05 0.22 0.00 0.00 0.00 -0.15 -0.24 -0.03 0.00 10 1 0.07 0.24 0.00 0.00 0.00 0.85 -0.28 -0.06 0.00 11 7 -0.04 -0.11 0.00 0.00 0.00 -0.05 0.08 0.27 0.00 12 8 -0.12 0.04 0.00 0.00 0.00 0.01 0.25 -0.08 0.00 13 8 0.10 -0.01 0.00 0.00 0.00 0.01 -0.26 0.08 0.00 14 1 -0.10 -0.17 0.00 0.00 0.00 0.40 0.13 -0.41 0.00 15 7 -0.14 0.14 0.00 0.00 0.00 -0.03 -0.14 0.16 0.00 16 8 -0.13 -0.15 0.00 0.00 0.00 0.00 -0.13 -0.14 0.00 17 8 0.15 0.10 0.00 0.00 0.00 0.01 0.15 0.16 0.00 18 1 0.16 -0.09 0.00 0.00 0.00 0.25 0.19 0.16 0.00 19 8 -0.04 -0.20 0.00 0.00 0.00 0.01 0.01 0.06 0.00 20 1 -0.55 -0.19 0.00 0.00 0.00 -0.01 0.08 0.04 0.00 21 1 0.10 -0.11 0.02 0.01 0.00 0.00 -0.05 0.02 -0.01 22 1 0.10 -0.11 -0.02 -0.01 0.00 0.00 -0.05 0.02 0.01 31 32 33 A A A Frequencies -- 976.1307 999.5441 1026.7609 Red. masses -- 1.4061 1.3929 6.3071 Frc consts -- 0.7894 0.8199 3.9176 IR Inten -- 3.5702 2.0587 0.2348 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 -0.03 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.00 3 6 0.00 0.00 0.03 0.00 0.00 0.03 0.04 -0.02 0.00 4 6 0.00 0.00 -0.03 0.00 0.00 -0.05 0.04 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.16 -0.12 -0.36 0.00 6 6 0.00 0.00 0.06 0.00 0.00 -0.05 -0.05 0.05 0.00 7 6 0.00 0.00 -0.15 0.00 0.00 -0.03 0.39 0.10 0.00 8 6 0.00 0.00 0.03 0.00 0.00 0.03 -0.02 -0.07 0.00 9 6 0.00 0.00 0.08 0.00 0.00 -0.04 -0.27 0.28 0.00 10 1 0.00 0.00 -0.44 0.00 0.00 0.24 -0.29 0.29 0.00 11 7 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 14 1 0.00 0.00 0.88 0.00 0.00 0.17 0.41 0.11 0.00 15 7 0.00 0.00 -0.04 0.00 0.00 0.03 0.01 -0.01 0.00 16 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.02 0.00 17 8 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.02 0.00 18 1 0.00 0.00 0.04 0.00 0.00 -0.94 -0.18 -0.37 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1053.2092 1100.0962 1133.7263 Red. masses -- 5.5480 1.3449 1.4581 Frc consts -- 3.6259 0.9589 1.1042 IR Inten -- 34.0057 71.3606 14.4217 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 0.07 0.00 0.00 0.00 0.00 -0.06 -0.03 0.00 2 8 -0.30 -0.11 0.00 0.00 0.00 0.00 0.07 0.00 0.00 3 6 -0.22 0.07 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 4 6 -0.02 0.02 0.00 0.01 0.02 0.00 -0.08 -0.01 0.00 5 6 0.11 -0.15 0.00 -0.05 -0.04 0.00 0.02 -0.04 0.00 6 6 0.08 -0.07 0.00 0.06 -0.07 0.00 -0.04 0.04 0.00 7 6 -0.05 -0.01 0.00 0.00 0.05 0.00 -0.06 -0.01 0.00 8 6 0.04 0.04 0.00 -0.02 -0.07 0.00 -0.02 -0.08 0.00 9 6 0.02 0.12 0.00 0.06 -0.02 0.00 0.03 0.05 0.00 10 1 0.18 0.28 0.00 0.21 0.11 0.00 0.50 0.48 0.00 11 7 -0.01 -0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 12 8 -0.03 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 13 8 0.01 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 14 1 -0.07 0.08 0.00 -0.19 0.82 0.00 -0.10 0.14 0.00 15 7 -0.03 0.03 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 16 8 -0.05 -0.03 0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 17 8 0.02 0.03 0.00 0.02 0.02 0.00 -0.01 -0.02 0.00 18 1 0.47 -0.26 0.00 -0.45 0.08 0.00 0.62 -0.22 0.00 19 8 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 20 1 0.29 0.03 0.00 -0.01 0.00 0.00 0.08 0.04 0.00 21 1 0.25 0.06 0.03 0.01 0.00 0.00 -0.09 0.01 -0.02 22 1 0.25 0.06 -0.03 0.01 0.00 0.00 -0.09 0.01 0.02 37 38 39 A A A Frequencies -- 1190.2921 1210.7083 1245.3270 Red. masses -- 1.2839 2.5670 2.3628 Frc consts -- 1.0718 2.2169 2.1589 IR Inten -- 1.0475 85.1061 71.1211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 -0.03 -0.16 0.00 0.09 -0.11 0.00 2 8 0.00 0.00 -0.06 0.10 0.06 0.00 -0.11 0.12 0.00 3 6 0.00 0.00 0.01 -0.12 0.05 0.00 0.04 -0.04 0.00 4 6 0.00 0.00 0.00 -0.12 -0.03 0.00 0.14 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.02 0.02 0.00 6 6 0.00 0.00 0.00 0.12 -0.11 0.00 -0.06 0.12 0.00 7 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 0.02 0.00 8 6 0.00 0.00 0.00 0.05 0.16 0.00 -0.08 -0.11 0.00 9 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 -0.02 0.00 10 1 0.00 0.00 -0.01 -0.08 -0.02 0.00 0.22 0.17 0.00 11 7 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 12 8 0.00 0.00 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 13 8 0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 0.01 0.00 14 1 0.00 0.00 0.00 0.05 -0.06 0.00 0.03 -0.22 0.00 15 7 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 16 8 0.00 0.00 0.00 -0.04 -0.01 0.00 0.02 0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.03 0.00 -0.01 -0.03 0.00 18 1 0.00 0.00 0.00 -0.10 -0.01 0.00 -0.35 0.13 0.00 19 8 0.00 0.00 0.00 0.03 -0.01 0.00 -0.02 -0.05 0.00 20 1 0.00 0.00 -0.33 0.68 0.23 0.00 0.53 0.14 0.00 21 1 0.60 0.22 -0.17 -0.34 0.18 -0.12 -0.33 0.22 -0.09 22 1 -0.60 -0.22 -0.17 -0.34 0.18 0.12 -0.33 0.22 0.09 40 41 42 A A A Frequencies -- 1253.8778 1341.4833 1364.5039 Red. masses -- 1.3814 6.1166 7.6129 Frc consts -- 1.2796 6.4853 8.3513 IR Inten -- 11.3786 418.2356 72.9434 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.10 0.02 0.00 0.03 0.00 0.00 2 8 -0.02 0.04 0.00 -0.18 0.10 0.00 -0.04 0.05 0.00 3 6 0.02 -0.02 0.00 0.42 -0.17 0.00 0.18 -0.07 0.00 4 6 0.03 0.08 0.00 -0.19 -0.18 0.00 -0.15 0.30 0.00 5 6 -0.03 0.02 0.00 -0.17 0.07 0.00 0.25 -0.09 0.00 6 6 -0.09 -0.02 0.00 0.12 -0.09 0.00 -0.17 -0.25 0.00 7 6 0.01 -0.05 0.00 0.07 -0.08 0.00 -0.05 0.30 0.00 8 6 0.07 -0.04 0.00 -0.03 0.20 0.00 0.26 -0.03 0.00 9 6 0.02 0.02 0.00 0.01 0.04 0.00 -0.22 -0.24 0.00 10 1 -0.47 -0.43 0.00 0.21 0.23 0.00 0.36 0.29 0.00 11 7 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 0.01 0.00 12 8 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.04 -0.02 0.00 13 8 0.00 0.01 0.00 0.04 -0.05 0.00 0.00 0.01 0.00 14 1 -0.11 0.47 0.00 0.01 0.21 0.00 0.09 -0.27 0.00 15 7 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 16 8 0.02 0.00 0.00 -0.04 -0.01 0.00 0.02 -0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.04 0.00 0.00 0.05 0.00 18 1 0.49 -0.13 0.00 0.30 -0.07 0.00 -0.15 0.03 0.00 19 8 -0.01 -0.03 0.00 -0.03 0.04 0.00 -0.04 -0.02 0.00 20 1 0.17 0.05 0.00 -0.27 -0.16 0.00 -0.14 -0.09 0.00 21 1 -0.11 0.07 -0.03 -0.31 0.10 0.05 -0.17 0.05 0.02 22 1 -0.11 0.07 0.03 -0.31 0.10 -0.05 -0.17 0.05 -0.02 43 44 45 A A A Frequencies -- 1458.4672 1470.4309 1481.4024 Red. masses -- 12.7017 12.3309 3.7890 Frc consts -- 15.9186 15.7085 4.8991 IR Inten -- 350.7177 119.4098 7.2946 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 2 8 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.02 0.00 0.00 -0.03 0.03 0.00 0.01 -0.01 0.00 4 6 -0.02 0.13 0.00 0.04 0.00 0.00 -0.03 0.24 0.00 5 6 -0.07 -0.06 0.00 0.02 0.01 0.00 -0.14 -0.09 0.00 6 6 0.04 0.06 0.00 -0.09 0.05 0.00 0.21 -0.05 0.00 7 6 0.00 0.06 0.00 0.02 0.00 0.00 -0.01 0.13 0.00 8 6 -0.09 0.02 0.00 -0.04 -0.11 0.00 -0.21 -0.11 0.00 9 6 0.08 -0.04 0.00 0.00 0.00 0.00 0.15 -0.05 0.00 10 1 -0.03 -0.16 0.00 0.01 0.01 0.00 -0.11 -0.32 0.00 11 7 -0.12 -0.34 0.00 0.15 0.52 0.00 0.00 0.08 0.00 12 8 0.25 0.09 0.00 -0.33 -0.12 0.00 0.00 0.00 0.00 13 8 -0.14 0.18 0.00 0.21 -0.28 0.00 0.03 -0.04 0.00 14 1 0.07 -0.26 0.00 0.01 0.03 0.00 0.15 -0.55 0.00 15 7 0.39 -0.38 0.00 0.26 -0.27 0.00 -0.04 0.06 0.00 16 8 -0.37 -0.05 0.00 -0.23 -0.03 0.00 0.01 0.00 0.00 17 8 0.06 0.34 0.00 0.04 0.24 0.00 -0.01 -0.04 0.00 18 1 0.16 -0.14 0.00 -0.01 0.03 0.00 0.34 -0.25 0.00 19 8 -0.01 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 20 1 -0.04 -0.03 0.00 0.24 0.15 0.00 -0.20 -0.13 0.00 21 1 -0.05 0.02 0.00 0.20 -0.08 -0.02 -0.18 0.07 0.01 22 1 -0.05 0.02 0.00 0.20 -0.08 0.02 -0.18 0.07 -0.01 46 47 48 A A A Frequencies -- 1488.5133 1494.5012 1505.9932 Red. masses -- 1.3398 1.0402 1.0476 Frc consts -- 1.7491 1.3688 1.3999 IR Inten -- 13.5324 11.6298 13.7310 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.00 0.00 -0.05 0.02 0.05 0.00 2 8 0.05 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 3 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.01 0.00 7 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.10 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 11 7 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 7 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 -0.54 -0.34 0.00 0.00 0.00 0.71 0.24 0.16 0.00 21 1 -0.49 0.12 0.08 0.39 -0.31 0.06 -0.22 -0.50 0.40 22 1 -0.49 0.12 -0.08 -0.39 0.31 0.06 -0.22 -0.50 -0.40 49 50 51 A A A Frequencies -- 1518.2623 1661.4220 1669.7797 Red. masses -- 3.9066 8.4013 9.4526 Frc consts -- 5.3057 13.6634 15.5282 IR Inten -- 35.0918 50.7462 153.8113 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 8 0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.12 0.04 0.00 -0.03 -0.02 0.00 -0.05 0.01 0.00 4 6 0.24 0.01 0.00 0.02 -0.33 0.00 0.25 -0.04 0.00 5 6 -0.07 0.12 0.00 -0.07 0.15 0.00 -0.36 0.08 0.00 6 6 -0.14 -0.20 0.00 -0.06 -0.27 0.00 0.22 0.03 0.00 7 6 0.15 0.01 0.00 -0.07 0.40 0.00 -0.13 0.09 0.00 8 6 -0.17 0.15 0.00 0.04 -0.22 0.00 0.28 -0.05 0.00 9 6 -0.06 -0.12 0.00 0.14 0.26 0.00 -0.25 -0.11 0.00 10 1 0.45 0.33 0.00 -0.35 -0.16 0.00 0.15 0.27 0.00 11 7 -0.03 0.00 0.00 0.10 -0.05 0.00 0.34 -0.09 0.00 12 8 0.02 0.01 0.00 -0.04 -0.01 0.00 -0.18 -0.04 0.00 13 8 0.02 -0.03 0.00 -0.06 0.06 0.00 -0.12 0.12 0.00 14 1 0.15 0.12 0.00 0.12 -0.40 0.00 -0.09 -0.14 0.00 15 7 -0.02 -0.02 0.00 -0.17 -0.19 0.00 0.19 0.16 0.00 16 8 0.03 0.00 0.00 0.11 0.03 0.00 -0.13 -0.03 0.00 17 8 0.01 0.04 0.00 0.04 0.14 0.00 -0.04 -0.10 0.00 18 1 0.44 -0.02 0.00 0.18 0.10 0.00 0.40 -0.14 0.00 19 8 0.01 -0.01 0.00 0.02 0.04 0.00 0.00 0.00 0.00 20 1 -0.21 -0.14 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 1 -0.24 0.00 0.08 0.01 0.00 0.00 -0.01 0.00 0.01 22 1 -0.24 0.00 -0.08 0.01 0.00 0.00 -0.01 0.00 -0.01 52 53 54 A A A Frequencies -- 1703.6463 1728.1598 1841.9220 Red. masses -- 12.6041 10.8767 12.0151 Frc consts -- 21.5537 19.1388 24.0171 IR Inten -- 122.6541 299.1517 277.2770 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 0.03 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.04 0.04 0.00 0.02 -0.01 0.00 0.26 0.75 0.00 4 6 -0.04 0.20 0.00 -0.16 -0.01 0.00 -0.05 -0.10 0.00 5 6 0.03 -0.12 0.00 0.26 0.00 0.00 0.00 0.03 0.00 6 6 0.10 0.21 0.00 -0.26 -0.16 0.00 0.00 -0.02 0.00 7 6 0.04 -0.22 0.00 0.16 0.01 0.00 -0.01 0.02 0.00 8 6 -0.12 0.13 0.00 -0.33 0.05 0.00 0.02 -0.01 0.00 9 6 -0.02 -0.14 0.00 0.23 0.09 0.00 -0.01 0.03 0.00 10 1 0.15 -0.01 0.00 -0.11 -0.25 0.00 -0.05 0.01 0.00 11 7 0.44 -0.13 0.00 0.41 -0.13 0.00 -0.01 0.00 0.00 12 8 -0.21 -0.03 0.00 -0.17 -0.02 0.00 0.01 0.00 0.00 13 8 -0.15 0.13 0.00 -0.14 0.12 0.00 0.00 0.00 0.00 14 1 -0.07 0.23 0.00 0.19 0.07 0.00 0.00 -0.02 0.00 15 7 -0.38 -0.37 0.00 0.25 0.25 0.00 0.01 0.02 0.00 16 8 0.22 0.08 0.00 -0.13 -0.05 0.00 -0.01 0.00 0.00 17 8 0.09 0.21 0.00 -0.06 -0.14 0.00 0.00 -0.01 0.00 18 1 -0.08 -0.11 0.00 -0.23 0.16 0.00 0.04 0.03 0.00 19 8 -0.02 -0.04 0.00 0.00 0.01 0.00 -0.16 -0.48 0.00 20 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.19 -0.10 0.00 21 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.12 0.07 0.02 22 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.12 0.07 -0.02 55 56 57 A A A Frequencies -- 3090.3118 3176.6649 3189.5128 Red. masses -- 1.0288 1.1076 1.1091 Frc consts -- 5.7886 6.5852 6.6475 IR Inten -- 22.1752 7.4854 3.2462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.00 0.00 0.10 -0.02 0.09 0.00 2 8 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.26 -0.49 0.00 0.00 0.00 0.02 0.39 -0.73 0.00 21 1 0.13 0.31 0.48 -0.15 -0.38 -0.57 -0.09 -0.19 -0.33 22 1 0.13 0.31 -0.48 0.15 0.38 -0.57 -0.09 -0.19 0.33 58 59 60 A A A Frequencies -- 3233.0025 3251.9271 3264.4058 Red. masses -- 1.0925 1.0925 1.0927 Frc consts -- 6.7281 6.8067 6.8608 IR Inten -- 20.8492 22.0206 35.1137 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 8 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 -0.03 -0.08 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.02 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.67 0.74 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.23 0.00 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.28 0.96 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 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 Molecular mass: 226.02259 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3066.840484378.011007433.49502 X 1.00000 0.00151 0.00000 Y -0.00151 1.00000 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) 0.02824 0.01978 0.01165 Rotational constants (GHZ): 0.58847 0.41223 0.24279 Zero-point vibrational energy 394291.3 (Joules/Mol) 94.23789 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.71 65.75 69.27 127.64 154.38 (Kelvin) 216.18 226.87 257.12 294.65 328.34 381.27 464.67 503.41 529.33 549.78 677.78 697.24 739.47 777.40 886.34 913.52 1075.96 1094.60 1099.30 1158.25 1163.66 1229.93 1340.57 1379.19 1385.29 1404.43 1438.12 1477.28 1515.33 1582.79 1631.18 1712.56 1741.94 1791.75 1804.05 1930.09 1963.21 2098.41 2115.62 2131.40 2141.64 2150.25 2166.79 2184.44 2390.41 2402.44 2451.16 2486.43 2650.11 4446.26 4570.51 4588.99 4651.56 4678.79 4696.75 Zero-point correction= 0.150178 (Hartree/Particle) Thermal correction to Energy= 0.163969 Thermal correction to Enthalpy= 0.164913 Thermal correction to Gibbs Free Energy= 0.107545 Sum of electronic and zero-point Energies= -868.912164 Sum of electronic and thermal Energies= -868.898373 Sum of electronic and thermal Enthalpies= -868.897429 Sum of electronic and thermal Free Energies= -868.954796 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.892 49.049 120.740 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.149 Rotational 0.889 2.981 32.967 Vibrational 101.114 43.088 45.624 Vibration 1 0.595 1.980 5.089 Vibration 2 0.595 1.979 4.995 Vibration 3 0.595 1.978 4.892 Vibration 4 0.602 1.957 3.688 Vibration 5 0.606 1.943 3.317 Vibration 6 0.618 1.902 2.669 Vibration 7 0.621 1.894 2.577 Vibration 8 0.629 1.868 2.342 Vibration 9 0.640 1.833 2.090 Vibration 10 0.651 1.798 1.893 Vibration 11 0.671 1.737 1.629 Vibration 12 0.708 1.629 1.295 Vibration 13 0.727 1.575 1.167 Vibration 14 0.741 1.538 1.089 Vibration 15 0.752 1.508 1.031 Vibration 16 0.828 1.314 0.735 Vibration 17 0.841 1.284 0.698 Vibration 18 0.869 1.219 0.624 Vibration 19 0.895 1.161 0.565 Vibration 20 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.340955D-49 -49.467303 -113.902675 Total V=0 0.406878D+20 19.609465 45.152461 Vib (Bot) 0.713817D-64 -64.146413 -147.702574 Vib (Bot) 1 0.474547D+01 0.676279 1.557191 Vib (Bot) 2 0.452549D+01 0.655666 1.509726 Vib (Bot) 3 0.429423D+01 0.632885 1.457271 Vib (Bot) 4 0.231811D+01 0.365133 0.840751 Vib (Bot) 5 0.190983D+01 0.280995 0.647015 Vib (Bot) 6 0.134942D+01 0.130147 0.299675 Vib (Bot) 7 0.128302D+01 0.108234 0.249218 Vib (Bot) 8 0.112439D+01 0.050917 0.117242 Vib (Bot) 9 0.971841D+00 -0.012405 -0.028563 Vib (Bot) 10 0.863728D+00 -0.063623 -0.146497 Vib (Bot) 11 0.731155D+00 -0.135990 -0.313129 Vib (Bot) 12 0.581025D+00 -0.235805 -0.542962 Vib (Bot) 13 0.527347D+00 -0.277904 -0.639897 Vib (Bot) 14 0.495562D+00 -0.304902 -0.702063 Vib (Bot) 15 0.472466D+00 -0.325629 -0.749789 Vib (Bot) 16 0.357731D+00 -0.446443 -1.027973 Vib (Bot) 17 0.343750D+00 -0.463757 -1.067840 Vib (Bot) 18 0.315798D+00 -0.500591 -1.152654 Vib (Bot) 19 0.293136D+00 -0.532931 -1.227119 Vib (Bot) 20 0.238379D+00 -0.622732 -1.433893 Vib (V=0) 0.851833D+05 4.930355 11.352561 Vib (V=0) 1 0.527174D+01 0.721954 1.662360 Vib (V=0) 2 0.505303D+01 0.703552 1.619988 Vib (V=0) 3 0.482324D+01 0.683339 1.573445 Vib (V=0) 4 0.287142D+01 0.458096 1.054805 Vib (V=0) 5 0.247420D+01 0.393434 0.905916 Vib (V=0) 6 0.193907D+01 0.287594 0.662211 Vib (V=0) 7 0.187701D+01 0.273466 0.629678 Vib (V=0) 8 0.173055D+01 0.238184 0.548440 Vib (V=0) 9 0.159292D+01 0.202194 0.465569 Vib (V=0) 10 0.149801D+01 0.175515 0.404138 Vib (V=0) 11 0.138577D+01 0.141691 0.326256 Vib (V=0) 12 0.126654D+01 0.102620 0.236292 Vib (V=0) 13 0.122670D+01 0.088739 0.204329 Vib (V=0) 14 0.120398D+01 0.080618 0.185629 Vib (V=0) 15 0.118791D+01 0.074785 0.172198 Vib (V=0) 16 0.111479D+01 0.047195 0.108670 Vib (V=0) 17 0.110677D+01 0.044056 0.101442 Vib (V=0) 18 0.109138D+01 0.037975 0.087441 Vib (V=0) 19 0.107959D+01 0.033260 0.076585 Vib (V=0) 20 0.105392D+01 0.022807 0.052514 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.133562D+09 8.125683 18.710076 Rotational 0.357624D+07 6.553427 15.089823 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007695 0.000000891 0.000013095 2 8 -0.000007612 -0.000000701 -0.000014842 3 6 0.000031527 -0.000001676 -0.000000973 4 6 0.000002030 0.000000094 0.000001426 5 6 -0.000009329 -0.000000447 -0.000002531 6 6 0.000007155 -0.000000949 0.000015811 7 6 -0.000005246 0.000001378 -0.000004946 8 6 -0.000021146 0.000000021 0.000003937 9 6 0.000002467 0.000000328 0.000000196 10 1 -0.000000780 0.000000182 -0.000006075 11 7 -0.000017628 -0.000001291 -0.000004998 12 8 0.000008124 0.000000004 -0.000000454 13 8 0.000008787 0.000001004 -0.000023833 14 1 -0.000008536 -0.000000457 0.000000728 15 7 -0.000005177 0.000001844 0.000003413 16 8 -0.000014265 -0.000000944 0.000010042 17 8 -0.000010190 -0.000000316 0.000005017 18 1 0.000001738 0.000000195 0.000007826 19 8 -0.000001899 0.000001213 0.000012695 20 1 0.000011100 0.000000017 -0.000008379 21 1 0.000010751 -0.000000947 -0.000003611 22 1 0.000010435 0.000000557 -0.000003544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031527 RMS 0.000008479 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028200 RMS 0.000005362 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00260 0.00289 0.00360 0.00452 0.01585 Eigenvalues --- 0.01738 0.01879 0.01943 0.02016 0.02133 Eigenvalues --- 0.02267 0.02659 0.02682 0.02871 0.07016 Eigenvalues --- 0.08368 0.08434 0.10125 0.10768 0.11293 Eigenvalues --- 0.12214 0.12335 0.13428 0.17536 0.17905 Eigenvalues --- 0.18903 0.19176 0.19203 0.20238 0.22532 Eigenvalues --- 0.23568 0.23752 0.24919 0.25257 0.25465 Eigenvalues --- 0.26743 0.28724 0.34562 0.34905 0.35163 Eigenvalues --- 0.35407 0.35891 0.36914 0.37962 0.38451 Eigenvalues --- 0.38744 0.39447 0.39763 0.42349 0.46448 Eigenvalues --- 0.47829 0.49288 0.49640 0.50201 0.53832 Eigenvalues --- 0.64615 0.65032 0.86045 0.86420 0.91630 Angle between quadratic step and forces= 73.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009900 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70645 -0.00001 0.00000 -0.00004 -0.00004 2.70641 R2 2.05101 0.00000 0.00000 0.00000 0.00000 2.05102 R3 2.05722 0.00000 0.00000 0.00000 0.00000 2.05723 R4 2.05722 0.00000 0.00000 0.00000 0.00000 2.05723 R5 2.51793 0.00002 0.00000 0.00005 0.00005 2.51798 R6 2.82756 0.00000 0.00000 0.00000 0.00000 2.82756 R7 2.26697 -0.00001 0.00000 -0.00002 -0.00002 2.26695 R8 2.62603 0.00000 0.00000 -0.00001 -0.00001 2.62602 R9 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R10 2.61058 0.00000 0.00000 0.00001 0.00001 2.61060 R11 2.04467 0.00000 0.00000 0.00000 0.00000 2.04467 R12 2.61217 0.00000 0.00000 -0.00001 -0.00001 2.61216 R13 2.79351 -0.00001 0.00000 -0.00004 -0.00004 2.79347 R14 2.60979 0.00000 0.00000 0.00000 0.00000 2.60979 R15 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R16 2.61372 0.00000 0.00000 0.00000 0.00000 2.61372 R17 2.79287 -0.00002 0.00000 -0.00005 -0.00005 2.79282 R18 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 R19 2.28701 0.00001 0.00000 0.00001 0.00001 2.28702 R20 2.28814 0.00000 0.00000 0.00000 0.00000 2.28814 R21 2.28756 0.00000 0.00000 0.00001 0.00001 2.28757 R22 2.28669 0.00000 0.00000 0.00000 0.00000 2.28669 A1 1.84396 0.00000 0.00000 0.00003 0.00003 1.84399 A2 1.91935 0.00000 0.00000 0.00003 0.00003 1.91938 A3 1.91936 0.00000 0.00000 0.00002 0.00002 1.91938 A4 1.93602 0.00000 0.00000 -0.00003 -0.00003 1.93599 A5 1.93603 0.00000 0.00000 -0.00003 -0.00003 1.93599 A6 1.90844 0.00000 0.00000 -0.00003 -0.00003 1.90842 A7 2.00665 0.00001 0.00000 0.00002 0.00002 2.00667 A8 1.95845 -0.00001 0.00000 -0.00003 -0.00003 1.95842 A9 2.17133 0.00001 0.00000 0.00002 0.00002 2.17134 A10 2.15341 0.00000 0.00000 0.00001 0.00001 2.15342 A11 2.05498 0.00000 0.00000 0.00001 0.00001 2.05498 A12 2.12475 0.00000 0.00000 0.00000 0.00000 2.12474 A13 2.10346 0.00000 0.00000 0.00000 0.00000 2.10346 A14 2.06956 0.00000 0.00000 0.00001 0.00001 2.06958 A15 2.10169 0.00000 0.00000 0.00001 0.00001 2.10171 A16 2.11193 0.00000 0.00000 -0.00003 -0.00003 2.11190 A17 2.14314 0.00000 0.00000 -0.00002 -0.00002 2.14312 A18 2.07465 0.00000 0.00000 0.00001 0.00001 2.07466 A19 2.06539 0.00000 0.00000 0.00001 0.00001 2.06541 A20 2.03809 0.00000 0.00000 0.00002 0.00002 2.03811 A21 2.12300 0.00000 0.00000 -0.00001 -0.00001 2.12299 A22 2.12209 0.00000 0.00000 -0.00001 -0.00001 2.12208 A23 2.14500 0.00000 0.00000 -0.00001 -0.00001 2.14499 A24 2.06572 0.00000 0.00000 0.00001 0.00001 2.06573 A25 2.07246 0.00000 0.00000 0.00000 0.00000 2.07246 A26 2.06711 0.00000 0.00000 0.00001 0.00001 2.06712 A27 2.11920 0.00000 0.00000 -0.00001 -0.00001 2.11919 A28 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A29 2.04558 -0.00001 0.00000 -0.00003 -0.00003 2.04555 A30 2.04439 -0.00002 0.00000 -0.00004 -0.00004 2.04435 A31 2.19322 0.00003 0.00000 0.00007 0.00007 2.19329 A32 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 A33 2.04442 -0.00001 0.00000 -0.00001 -0.00001 2.04440 A34 2.19443 0.00001 0.00000 0.00002 0.00002 2.19444 D1 3.14150 0.00000 0.00000 0.00009 0.00009 3.14159 D2 -1.05138 0.00000 0.00000 0.00010 0.00010 -1.05129 D3 1.05119 0.00000 0.00000 0.00010 0.00010 1.05129 D4 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14148 0.00000 0.00000 -0.00012 -0.00012 3.14159 D7 0.00013 0.00000 0.00000 -0.00013 -0.00013 -0.00001 D8 0.00013 0.00000 0.00000 -0.00013 -0.00013 -0.00001 D9 -3.14145 0.00000 0.00000 -0.00015 -0.00015 3.14159 D10 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D13 3.14157 0.00000 0.00000 0.00003 0.00003 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D17 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D24 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D25 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D26 3.14147 0.00000 0.00000 0.00011 0.00011 3.14158 D27 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00001 D28 -0.00012 0.00000 0.00000 0.00011 0.00011 -0.00001 D29 3.14148 0.00000 0.00000 0.00010 0.00010 3.14158 D30 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D31 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D32 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00021 0.00000 0.00000 -0.00019 -0.00019 0.00002 D39 -3.14137 0.00000 0.00000 -0.00020 -0.00020 -3.14157 D40 -3.14138 0.00000 0.00000 -0.00019 -0.00019 -3.14157 D41 0.00022 0.00000 0.00000 -0.00020 -0.00020 0.00002 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000513 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-4.269714D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4322 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0853 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0886 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3324 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4963 -DE/DX = 0.0 ! ! R7 R(3,19) 1.1996 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3896 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3892 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R11 R(5,18) 1.082 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3823 -DE/DX = 0.0 ! ! R13 R(6,15) 1.4783 -DE/DX = 0.0 ! ! R14 R(7,8) 1.381 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0806 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3831 -DE/DX = 0.0 ! ! R17 R(8,11) 1.4779 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0807 -DE/DX = 0.0 ! ! R19 R(11,12) 1.2102 -DE/DX = 0.0 ! ! R20 R(11,13) 1.2108 -DE/DX = 0.0 ! ! R21 R(15,16) 1.2105 -DE/DX = 0.0 ! ! R22 R(15,17) 1.2101 -DE/DX = 0.0 ! ! A1 A(2,1,20) 105.6509 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.9707 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.971 -DE/DX = 0.0 ! ! A4 A(20,1,21) 110.9258 -DE/DX = 0.0 ! ! A5 A(20,1,22) 110.9262 -DE/DX = 0.0 ! ! A6 A(21,1,22) 109.3456 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9726 -DE/DX = 0.0 ! ! A8 A(2,3,4) 112.2111 -DE/DX = 0.0 ! ! A9 A(2,3,19) 124.4078 -DE/DX = 0.0 ! ! A10 A(4,3,19) 123.3811 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.7414 -DE/DX = 0.0 ! ! A12 A(3,4,9) 121.739 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.5196 -DE/DX = 0.0 ! ! A14 A(4,5,6) 118.5772 -DE/DX = 0.0 ! ! A15 A(4,5,18) 120.4181 -DE/DX = 0.0 ! ! A16 A(6,5,18) 121.0048 -DE/DX = 0.0 ! ! A17 A(5,6,7) 122.7929 -DE/DX = 0.0 ! ! A18 A(5,6,15) 118.8688 -DE/DX = 0.0 ! ! A19 A(7,6,15) 118.3383 -DE/DX = 0.0 ! ! A20 A(6,7,8) 116.7741 -DE/DX = 0.0 ! ! A21 A(6,7,14) 121.6391 -DE/DX = 0.0 ! ! A22 A(8,7,14) 121.5868 -DE/DX = 0.0 ! ! A23 A(7,8,9) 122.8995 -DE/DX = 0.0 ! ! A24 A(7,8,11) 118.3572 -DE/DX = 0.0 ! ! A25 A(9,8,11) 118.7433 -DE/DX = 0.0 ! ! A26 A(4,9,8) 118.4368 -DE/DX = 0.0 ! ! A27 A(4,9,10) 121.4209 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.1423 -DE/DX = 0.0 ! ! A29 A(8,11,12) 117.203 -DE/DX = 0.0 ! ! A30 A(8,11,13) 117.1347 -DE/DX = 0.0 ! ! A31 A(12,11,13) 125.6622 -DE/DX = 0.0 ! ! A32 A(6,15,16) 117.1322 -DE/DX = 0.0 ! ! A33 A(6,15,17) 117.1365 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.7313 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 179.9947 -DE/DX = 0.0 ! ! D2 D(21,1,2,3) -60.2399 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 60.2287 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0016 -DE/DX = 0.0 ! ! D5 D(1,2,3,19) 0.0008 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0064 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 0.0074 -DE/DX = 0.0 ! ! D8 D(19,3,4,5) 0.0072 -DE/DX = 0.0 ! ! D9 D(19,3,4,9) 180.0081 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 179.9995 -DE/DX = 0.0 ! ! D11 D(3,4,5,18) -0.0006 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -0.0014 -DE/DX = 0.0 ! ! D13 D(9,4,5,18) 179.9985 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) -179.9997 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.0003 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.0013 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) -179.9987 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0005 -DE/DX = 0.0 ! ! D19 D(4,5,6,15) -179.9998 -DE/DX = 0.0 ! ! D20 D(18,5,6,7) 180.0006 -DE/DX = 0.0 ! ! D21 D(18,5,6,15) 0.0003 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0006 -DE/DX = 0.0 ! ! D23 D(5,6,7,14) -179.9989 -DE/DX = 0.0 ! ! D24 D(15,6,7,8) -179.9991 -DE/DX = 0.0 ! ! D25 D(15,6,7,14) 0.0014 -DE/DX = 0.0 ! ! D26 D(5,6,15,16) 179.9931 -DE/DX = 0.0 ! ! D27 D(5,6,15,17) -0.0062 -DE/DX = 0.0 ! ! D28 D(7,6,15,16) -0.0071 -DE/DX = 0.0 ! ! D29 D(7,6,15,17) 179.9936 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) -0.0008 -DE/DX = 0.0 ! ! D31 D(6,7,8,11) 179.9992 -DE/DX = 0.0 ! ! D32 D(14,7,8,9) 179.9987 -DE/DX = 0.0 ! ! D33 D(14,7,8,11) -0.0013 -DE/DX = 0.0 ! ! D34 D(7,8,9,4) -0.0002 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -180.0001 -DE/DX = 0.0 ! ! D36 D(11,8,9,4) 179.9999 -DE/DX = 0.0 ! ! D37 D(11,8,9,10) -0.0001 -DE/DX = 0.0 ! ! D38 D(7,8,11,12) 0.0122 -DE/DX = 0.0 ! ! D39 D(7,8,11,13) -179.9873 -DE/DX = 0.0 ! ! D40 D(9,8,11,12) -179.9878 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 749 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Tue May 16 13:25:19 2017.