Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379195/Gau-4602.inp" -scrdir="/scratch/webmo-13362/379195/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4603. 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 23-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; ------------------------------------ C6H3O7N3 picric acid, trinitrophenol ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 O 5 B9 6 A8 1 D7 0 H 10 B10 5 A9 6 D8 0 N 4 B11 5 A10 6 D9 0 O 12 B12 4 A11 5 D10 0 O 12 B13 4 A12 5 D11 0 H 3 B14 4 A13 5 D12 0 N 2 B15 1 A14 6 D13 0 O 16 B16 2 A15 1 D14 0 O 16 B17 2 A16 1 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.34399 B2 1.3446 B3 1.34573 B4 1.35011 B5 1.3445 B6 1.48005 B7 1.22159 B8 1.22149 B9 1.36483 B10 0.96882 B11 1.48063 B12 1.22029 B13 1.22173 B14 1.10216 B15 1.48395 B16 1.22162 B17 1.22163 B18 1.1024 A1 119.5124 A2 119.88967 A3 122.11287 A4 119.38918 A5 117.83641 A6 116.21603 A7 115.72802 A8 120.47227 A9 112.48204 A10 120.17261 A11 116.3965 A12 116.21957 A13 119.66822 A14 120.2065 A15 116.72429 A16 116.6833 A17 120.98199 D1 -0.20049 D2 -0.2109 D3 0.27651 D4 -179.4763 D5 -131.16359 D6 43.60094 D7 -178.42337 D8 173.68976 D9 -179.24566 D10 -35.86754 D11 143.44797 D12 179.16655 D13 -179.53606 D14 2.00647 D15 -178.68407 D16 179.75765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.344 estimate D2E/DX2 ! ! R2 R(1,6) 1.3445 estimate D2E/DX2 ! ! R3 R(1,19) 1.1024 estimate D2E/DX2 ! ! R4 R(2,3) 1.3446 estimate D2E/DX2 ! ! R5 R(2,16) 1.4839 estimate D2E/DX2 ! ! R6 R(3,4) 1.3457 estimate D2E/DX2 ! ! R7 R(3,15) 1.1022 estimate D2E/DX2 ! ! R8 R(4,5) 1.3501 estimate D2E/DX2 ! ! R9 R(4,12) 1.4806 estimate D2E/DX2 ! ! R10 R(5,6) 1.3496 estimate D2E/DX2 ! ! R11 R(5,10) 1.3648 estimate D2E/DX2 ! ! R12 R(6,7) 1.48 estimate D2E/DX2 ! ! R13 R(7,8) 1.2216 estimate D2E/DX2 ! ! R14 R(7,9) 1.2215 estimate D2E/DX2 ! ! R15 R(10,11) 0.9688 estimate D2E/DX2 ! ! R16 R(12,13) 1.2203 estimate D2E/DX2 ! ! R17 R(12,14) 1.2217 estimate D2E/DX2 ! ! R18 R(16,17) 1.2216 estimate D2E/DX2 ! ! R19 R(16,18) 1.2216 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.3892 estimate D2E/DX2 ! ! A2 A(2,1,19) 120.982 estimate D2E/DX2 ! ! A3 A(6,1,19) 119.6268 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.5124 estimate D2E/DX2 ! ! A5 A(1,2,16) 120.2065 estimate D2E/DX2 ! ! A6 A(3,2,16) 120.2808 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8897 estimate D2E/DX2 ! ! A8 A(2,3,15) 120.4392 estimate D2E/DX2 ! ! A9 A(4,3,15) 119.6682 estimate D2E/DX2 ! ! A10 A(3,4,5) 122.1129 estimate D2E/DX2 ! ! A11 A(3,4,12) 117.7141 estimate D2E/DX2 ! ! A12 A(5,4,12) 120.1726 estimate D2E/DX2 ! ! A13 A(4,5,6) 116.3839 estimate D2E/DX2 ! ! A14 A(4,5,10) 123.1111 estimate D2E/DX2 ! ! A15 A(6,5,10) 120.4723 estimate D2E/DX2 ! ! A16 A(1,6,5) 122.7096 estimate D2E/DX2 ! ! A17 A(1,6,7) 117.8364 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.4523 estimate D2E/DX2 ! ! A19 A(6,7,8) 116.216 estimate D2E/DX2 ! ! A20 A(6,7,9) 115.728 estimate D2E/DX2 ! ! A21 A(8,7,9) 127.811 estimate D2E/DX2 ! ! A22 A(5,10,11) 112.482 estimate D2E/DX2 ! ! A23 A(4,12,13) 116.3965 estimate D2E/DX2 ! ! A24 A(4,12,14) 116.2196 estimate D2E/DX2 ! ! A25 A(13,12,14) 127.3798 estimate D2E/DX2 ! ! A26 A(2,16,17) 116.7243 estimate D2E/DX2 ! ! A27 A(2,16,18) 116.6833 estimate D2E/DX2 ! ! A28 A(17,16,18) 126.5883 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2765 estimate D2E/DX2 ! ! D2 D(6,1,2,16) -179.5361 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 179.7577 estimate D2E/DX2 ! ! D4 D(19,1,2,16) -0.0549 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0532 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -179.4763 estimate D2E/DX2 ! ! D7 D(19,1,6,5) -179.4351 estimate D2E/DX2 ! ! D8 D(19,1,6,7) 1.0354 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.2005 estimate D2E/DX2 ! ! D10 D(1,2,3,15) -179.5731 estimate D2E/DX2 ! ! D11 D(16,2,3,4) 179.6119 estimate D2E/DX2 ! ! D12 D(16,2,3,15) 0.2394 estimate D2E/DX2 ! ! D13 D(1,2,16,17) 2.0065 estimate D2E/DX2 ! ! D14 D(1,2,16,18) -178.6841 estimate D2E/DX2 ! ! D15 D(3,2,16,17) -177.8047 estimate D2E/DX2 ! ! D16 D(3,2,16,18) 1.5048 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -0.2109 estimate D2E/DX2 ! ! D18 D(2,3,4,12) 179.5575 estimate D2E/DX2 ! ! D19 D(15,3,4,5) 179.1666 estimate D2E/DX2 ! ! D20 D(15,3,4,12) -1.0651 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.5171 estimate D2E/DX2 ! ! D22 D(3,4,5,10) 178.4423 estimate D2E/DX2 ! ! D23 D(12,4,5,6) -179.2457 estimate D2E/DX2 ! ! D24 D(12,4,5,10) -1.3205 estimate D2E/DX2 ! ! D25 D(3,4,12,13) 144.3594 estimate D2E/DX2 ! ! D26 D(3,4,12,14) -36.3251 estimate D2E/DX2 ! ! D27 D(5,4,12,13) -35.8675 estimate D2E/DX2 ! ! D28 D(5,4,12,14) 143.448 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.4398 estimate D2E/DX2 ! ! D30 D(4,5,6,7) 179.0824 estimate D2E/DX2 ! ! D31 D(10,5,6,1) -178.4234 estimate D2E/DX2 ! ! D32 D(10,5,6,7) 1.0988 estimate D2E/DX2 ! ! D33 D(4,5,10,11) -4.1536 estimate D2E/DX2 ! ! D34 D(6,5,10,11) 173.6898 estimate D2E/DX2 ! ! D35 D(1,6,7,8) -131.1636 estimate D2E/DX2 ! ! D36 D(1,6,7,9) 43.6009 estimate D2E/DX2 ! ! D37 D(5,6,7,8) 49.2911 estimate D2E/DX2 ! ! D38 D(5,6,7,9) -135.9444 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.343986 3 6 0 1.170141 0.000000 2.006354 4 6 0 2.328491 -0.004083 1.321368 5 6 0 2.364178 -0.012463 -0.028240 6 6 0 1.171454 -0.005654 -0.659797 7 7 0 1.131433 0.006502 -2.139253 8 8 0 1.830219 -0.820617 -2.704814 9 8 0 0.327626 0.776911 -2.641637 10 8 0 3.526262 0.014343 -0.743513 11 1 0 4.307535 0.104487 -0.177733 12 7 0 3.588386 0.006238 2.099066 13 8 0 4.518056 -0.633172 1.634333 14 8 0 3.582410 0.665472 3.127651 15 1 0 1.187981 -0.007081 3.108352 16 7 0 -1.282447 -0.004195 2.090586 17 8 0 -2.305709 -0.045746 1.424588 18 8 0 -1.207602 0.021117 3.309657 19 1 0 -0.945109 -0.003998 -0.567480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343986 0.000000 3 C 2.322646 1.344605 0.000000 4 C 2.677294 2.328605 1.345733 0.000000 5 C 2.364380 2.733587 2.359122 1.350106 0.000000 6 C 1.344495 2.321095 2.666157 2.294287 1.349630 7 N 2.420038 3.662394 4.145792 3.661824 2.444666 8 O 3.367363 4.518395 4.827444 4.138254 2.846449 9 O 2.772936 4.073833 4.787196 4.507641 3.405950 10 O 3.603823 4.097851 3.621227 2.387201 1.364834 11 H 4.312466 4.569617 3.824185 2.485096 1.952604 12 N 4.157239 3.666974 2.420030 1.480627 2.454479 13 O 4.846110 4.571437 3.427512 2.299542 2.790810 14 O 4.801949 4.056843 2.742116 2.298537 3.450121 15 H 3.327641 2.127049 1.102165 2.119925 3.349878 16 N 2.452598 1.483948 2.454038 3.691961 4.217508 17 O 2.710689 2.307571 3.524497 4.635537 4.890773 18 O 3.523149 2.307079 2.711587 4.056831 4.888793 19 H 1.102398 2.132357 3.331504 3.779446 3.352944 6 7 8 9 10 6 C 0.000000 7 N 1.480047 0.000000 8 O 2.297876 1.221593 0.000000 9 O 2.291756 1.221485 2.194055 0.000000 10 O 2.356381 2.771887 2.724045 3.796795 0.000000 11 H 3.174826 3.734272 3.657739 4.728917 0.968825 12 N 3.667837 4.898976 5.181902 5.805236 2.843270 13 O 4.105673 5.110611 5.107622 6.150769 2.656517 14 O 4.539590 5.846521 6.268675 6.625007 3.925944 15 H 3.768185 5.247927 5.904846 5.866619 4.506094 16 N 3.685952 4.870161 5.775041 5.059288 5.581769 17 O 4.054248 4.951528 5.895616 4.913797 6.222231 18 O 4.627870 5.929748 6.790488 6.192419 6.231990 19 H 2.118576 2.604344 3.596876 2.555739 4.474873 11 12 13 14 15 11 H 0.000000 12 N 2.389695 0.000000 13 O 1.967750 1.220290 0.000000 14 O 3.430171 1.221725 2.189043 0.000000 15 H 4.532374 2.603993 3.695149 2.487165 0.000000 16 N 6.033654 4.870852 5.852317 5.019043 2.671866 17 O 6.806247 5.932789 6.852214 6.170591 3.878456 18 O 6.525762 4.946438 6.001496 4.836582 2.404191 19 H 5.268201 5.259577 5.923682 5.882228 4.249920 16 17 18 19 16 N 0.000000 17 O 1.221616 0.000000 18 O 1.221628 2.182612 0.000000 19 H 2.679387 2.412739 3.886094 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890510 1.135015 -0.020741 2 6 0 -1.519905 -0.052121 -0.050163 3 6 0 -0.796947 -1.185709 -0.033724 4 6 0 0.546712 -1.123630 0.007819 5 6 0 1.210531 0.051803 0.029932 6 6 0 0.452974 1.168714 0.019027 7 7 0 1.110067 2.494186 0.062505 8 8 0 2.019705 2.671923 -0.733270 9 8 0 0.609734 3.309385 0.822204 10 8 0 2.570631 0.138669 0.103107 11 1 0 2.992450 -0.727942 0.201469 12 7 0 1.294560 -2.401234 0.034421 13 8 0 2.354523 -2.422092 -0.569857 14 8 0 0.785430 -3.311556 0.670591 15 1 0 -1.297029 -2.167412 -0.064452 16 7 0 -3.001709 -0.110395 -0.104608 17 8 0 -3.591887 0.957837 -0.158610 18 8 0 -3.507373 -1.222455 -0.104019 19 1 0 -1.459085 2.079330 -0.037303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5796344 0.5265723 0.2861904 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1118.7323966104 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 2.38D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.926413331 A.U. after 17 cycles NFock= 17 Conv=0.55D-08 -V/T= 2.0077 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23642 -19.23534 -19.23442 -19.21461 -19.21443 Alpha occ. eigenvalues -- -19.21320 -19.21293 -14.62562 -14.60684 -14.60394 Alpha occ. eigenvalues -- -10.33333 -10.29669 -10.29155 -10.28812 -10.26788 Alpha occ. eigenvalues -- -10.26685 -1.28489 -1.26306 -1.26044 -1.12476 Alpha occ. eigenvalues -- -1.11036 -1.09222 -1.09000 -0.97602 -0.88426 Alpha occ. eigenvalues -- -0.87346 -0.77072 -0.75721 -0.75365 -0.66259 Alpha occ. eigenvalues -- -0.63359 -0.62041 -0.60074 -0.59193 -0.58348 Alpha occ. eigenvalues -- -0.57428 -0.56797 -0.56678 -0.55419 -0.54710 Alpha occ. eigenvalues -- -0.53590 -0.52583 -0.49563 -0.48734 -0.46032 Alpha occ. eigenvalues -- -0.42865 -0.41406 -0.36471 -0.36302 -0.35710 Alpha occ. eigenvalues -- -0.34390 -0.34110 -0.33850 -0.33769 -0.32840 Alpha occ. eigenvalues -- -0.32555 -0.31699 -0.30453 Alpha virt. eigenvalues -- -0.12859 -0.11623 -0.10305 -0.04578 -0.02159 Alpha virt. eigenvalues -- 0.01771 0.06568 0.09767 0.11339 0.12697 Alpha virt. eigenvalues -- 0.15385 0.17358 0.21226 0.22664 0.24031 Alpha virt. eigenvalues -- 0.25344 0.26077 0.27596 0.30934 0.31830 Alpha virt. eigenvalues -- 0.33765 0.41169 0.42221 0.43244 0.43774 Alpha virt. eigenvalues -- 0.43949 0.44667 0.47744 0.48997 0.50964 Alpha virt. eigenvalues -- 0.51397 0.51881 0.56930 0.59534 0.59929 Alpha virt. eigenvalues -- 0.61385 0.62464 0.62865 0.64538 0.66614 Alpha virt. eigenvalues -- 0.67930 0.68753 0.71650 0.72451 0.73149 Alpha virt. eigenvalues -- 0.73906 0.75211 0.75916 0.76196 0.76631 Alpha virt. eigenvalues -- 0.78506 0.79332 0.82287 0.82722 0.84539 Alpha virt. eigenvalues -- 0.87378 0.90071 0.90668 0.91514 0.91892 Alpha virt. eigenvalues -- 0.92752 0.93157 0.94861 0.96692 0.96980 Alpha virt. eigenvalues -- 0.97450 0.99719 1.02148 1.02689 1.03842 Alpha virt. eigenvalues -- 1.04198 1.06421 1.07062 1.07645 1.10666 Alpha virt. eigenvalues -- 1.11823 1.14351 1.14944 1.19135 1.20992 Alpha virt. eigenvalues -- 1.22772 1.23979 1.28116 1.29071 1.31134 Alpha virt. eigenvalues -- 1.33160 1.35174 1.37123 1.38779 1.39668 Alpha virt. eigenvalues -- 1.42055 1.42945 1.43653 1.45543 1.50694 Alpha virt. eigenvalues -- 1.52497 1.55596 1.60606 1.62101 1.65204 Alpha virt. eigenvalues -- 1.66208 1.67497 1.68291 1.68638 1.69389 Alpha virt. eigenvalues -- 1.73009 1.73793 1.75474 1.76045 1.76895 Alpha virt. eigenvalues -- 1.77537 1.79456 1.80933 1.84017 1.84900 Alpha virt. eigenvalues -- 1.85555 1.88435 1.90298 1.90763 1.91400 Alpha virt. eigenvalues -- 1.92637 1.94945 1.96622 1.97825 2.00791 Alpha virt. eigenvalues -- 2.02820 2.03456 2.05419 2.07064 2.08295 Alpha virt. eigenvalues -- 2.10055 2.12486 2.13877 2.17805 2.19882 Alpha virt. eigenvalues -- 2.25453 2.27375 2.32947 2.33893 2.34634 Alpha virt. eigenvalues -- 2.35963 2.39341 2.40927 2.45416 2.46229 Alpha virt. eigenvalues -- 2.49124 2.53013 2.60183 2.60885 2.62486 Alpha virt. eigenvalues -- 2.63320 2.65147 2.67483 2.71459 2.72548 Alpha virt. eigenvalues -- 2.73710 2.76042 2.79086 2.81958 2.84013 Alpha virt. eigenvalues -- 2.85060 2.86971 2.89154 2.89742 2.94210 Alpha virt. eigenvalues -- 2.99998 3.01892 3.02466 3.13794 3.14105 Alpha virt. eigenvalues -- 3.26961 3.52031 3.63755 3.69119 3.73263 Alpha virt. eigenvalues -- 3.78048 3.81559 3.82636 3.90558 3.91404 Alpha virt. eigenvalues -- 4.00643 4.07608 4.10169 4.11118 4.30736 Alpha virt. eigenvalues -- 4.35890 4.54784 4.90850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.275256 0.430466 -0.131847 -0.077106 -0.057542 0.441951 2 C 0.430466 5.032141 0.436158 0.000930 -0.061521 -0.007453 3 C -0.131847 0.436158 5.307838 0.382013 -0.041628 -0.061557 4 C -0.077106 0.000930 0.382013 5.329063 0.336828 -0.045390 5 C -0.057542 -0.061521 -0.041628 0.336828 4.752065 0.416895 6 C 0.441951 -0.007453 -0.061557 -0.045390 0.416895 5.165009 7 N -0.051491 0.003668 0.000521 0.005909 -0.032479 0.131463 8 O 0.001485 -0.000014 -0.000063 0.000114 -0.002442 -0.078235 9 O 0.009400 0.001281 0.000003 -0.000121 0.001756 -0.104050 10 O 0.004722 -0.000296 0.005874 -0.083099 0.358996 -0.073800 11 H -0.000019 -0.000016 0.000227 -0.016680 -0.013816 0.008407 12 N 0.000668 0.003850 -0.049408 0.137260 -0.037087 0.004581 13 O -0.000064 0.000038 0.004565 -0.082235 -0.004178 0.000626 14 O -0.000010 0.001296 0.007577 -0.105014 0.002520 -0.000026 15 H 0.007418 -0.018830 0.330362 -0.035278 0.004982 -0.000129 16 N -0.035960 0.137213 -0.035562 0.004806 0.000572 0.004720 17 O 0.003655 -0.107337 0.009182 0.000032 -0.000007 0.002199 18 O 0.009296 -0.107821 0.003535 0.002219 0.000005 0.000019 19 H 0.332797 -0.022149 0.007404 -0.000296 0.006116 -0.035189 7 8 9 10 11 12 1 C -0.051491 0.001485 0.009400 0.004722 -0.000019 0.000668 2 C 0.003668 -0.000014 0.001281 -0.000296 -0.000016 0.003850 3 C 0.000521 -0.000063 0.000003 0.005874 0.000227 -0.049408 4 C 0.005909 0.000114 -0.000121 -0.083099 -0.016680 0.137260 5 C -0.032479 -0.002442 0.001756 0.358996 -0.013816 -0.037087 6 C 0.131463 -0.078235 -0.104050 -0.073800 0.008407 0.004581 7 N 5.994419 0.287746 0.298007 -0.003888 -0.000121 -0.000044 8 O 0.287746 8.220838 -0.083027 -0.004431 0.000271 0.000004 9 O 0.298007 -0.083027 8.231903 -0.000105 0.000001 0.000000 10 O -0.003888 -0.004431 -0.000105 8.214021 0.230650 -0.007171 11 H -0.000121 0.000271 0.000001 0.230650 0.313981 0.002125 12 N -0.000044 0.000004 0.000000 -0.007171 0.002125 6.036015 13 O 0.000004 -0.000001 0.000000 -0.016834 0.031615 0.250939 14 O 0.000000 0.000000 0.000000 0.000046 -0.000271 0.306316 15 H 0.000004 0.000000 0.000000 -0.000031 -0.000005 -0.009179 16 N -0.000045 0.000000 -0.000003 0.000000 0.000000 -0.000046 17 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 19 H -0.008932 0.000196 0.009221 -0.000033 0.000003 0.000004 13 14 15 16 17 18 1 C -0.000064 -0.000010 0.007418 -0.035960 0.003655 0.009296 2 C 0.000038 0.001296 -0.018830 0.137213 -0.107337 -0.107821 3 C 0.004565 0.007577 0.330362 -0.035562 0.009182 0.003535 4 C -0.082235 -0.105014 -0.035278 0.004806 0.000032 0.002219 5 C -0.004178 0.002520 0.004982 0.000572 -0.000007 0.000005 6 C 0.000626 -0.000026 -0.000129 0.004720 0.002199 0.000019 7 N 0.000004 0.000000 0.000004 -0.000045 -0.000001 0.000000 8 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000000 10 O -0.016834 0.000046 -0.000031 0.000000 0.000000 0.000000 11 H 0.031615 -0.000271 -0.000005 0.000000 0.000000 0.000000 12 N 0.250939 0.306316 -0.009179 -0.000046 0.000000 -0.000002 13 O 8.282958 -0.083339 0.000182 0.000000 0.000000 0.000000 14 O -0.083339 8.203159 0.011204 -0.000003 0.000000 0.000000 15 H 0.000182 0.011204 0.473366 -0.012085 0.000184 0.018680 16 N 0.000000 -0.000003 -0.012085 5.958477 0.299371 0.298701 17 O 0.000000 0.000000 0.000184 0.299371 8.254823 -0.101980 18 O 0.000000 0.000000 0.018680 0.298701 -0.101980 8.256862 19 H 0.000000 0.000000 -0.000122 -0.011641 0.017729 0.000177 19 1 C 0.332797 2 C -0.022149 3 C 0.007404 4 C -0.000296 5 C 0.006116 6 C -0.035189 7 N -0.008932 8 O 0.000196 9 O 0.009221 10 O -0.000033 11 H 0.000003 12 N 0.000004 13 O 0.000000 14 O 0.000000 15 H -0.000122 16 N -0.011641 17 O 0.017729 18 O 0.000177 19 H 0.475045 Mulliken charges: 1 1 C -0.163076 2 C 0.278395 3 C -0.175195 4 C 0.246045 5 C 0.369963 6 C 0.229958 7 N 0.375261 8 O -0.342442 9 O -0.364267 10 O -0.624622 11 H 0.443649 12 N 0.361175 13 O -0.384276 14 O -0.343454 15 H 0.229275 16 N 0.391484 17 O -0.377852 18 O -0.379692 19 H 0.229669 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066593 2 C 0.278395 3 C 0.054080 4 C 0.246045 5 C 0.369963 6 C 0.229958 7 N 0.375261 8 O -0.342442 9 O -0.364267 10 O -0.180973 12 N 0.361175 13 O -0.384276 14 O -0.343454 16 N 0.391484 17 O -0.377852 18 O -0.379692 Electronic spatial extent (au): = 3467.5836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8983 Y= -1.4715 Z= 0.1930 Tot= 1.7348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.0757 YY= -102.7767 ZZ= -86.1320 XY= -4.5298 XZ= 3.5697 YZ= -0.2962 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4142 YY= -6.1152 ZZ= 10.5295 XY= -4.5298 XZ= 3.5697 YZ= -0.2962 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 68.1202 YYY= -5.3091 ZZZ= -0.2469 XYY= -21.6119 XXY= -7.9510 XXZ= 14.6451 XZZ= -2.1625 YZZ= -2.7421 YYZ= -11.1631 XYZ= -0.3562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2244.2243 YYYY= -2069.2383 ZZZZ= -133.9391 XXXY= -37.8982 XXXZ= 16.0283 YYYX= -6.2239 YYYZ= -1.7975 ZZZX= 1.1353 ZZZY= -1.5322 XXYY= -717.6973 XXZZ= -349.6775 YYZZ= -340.9794 XXYZ= -2.0532 YYXZ= 12.7856 ZZXY= -2.6109 N-N= 1.118732396610D+03 E-N=-4.392798112670D+03 KE= 9.138637106898D+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 -0.054085291 0.000501950 -0.037638446 2 6 -0.035043375 -0.001407425 0.023145672 3 6 0.000740082 0.000883758 0.068302825 4 6 0.033598034 -0.000620580 0.037869678 5 6 0.077898239 -0.002031836 -0.033967100 6 6 -0.006726310 0.002371282 -0.052035522 7 7 -0.004875724 -0.010839051 0.011550642 8 8 0.002650080 0.002130328 -0.007015999 9 8 -0.001889908 0.005447811 -0.008679124 10 8 -0.024531832 0.004280624 -0.007563658 11 1 -0.000032751 -0.006083899 0.007765022 12 7 -0.026733443 0.012583130 0.000675149 13 8 0.021223736 -0.005624270 -0.002020782 14 8 0.006473073 -0.004168063 0.005034451 15 1 -0.000884607 0.001774823 -0.011556832 16 7 0.012303183 -0.002467258 -0.006710503 17 8 -0.007460535 0.000648388 -0.001856995 18 8 -0.002349859 0.000730637 0.007848359 19 1 0.009727208 0.001889651 0.006853165 ------------------------------------------------------------------- Cartesian Forces: Max 0.077898239 RMS 0.021601511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068308227 RMS 0.015351414 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00581 0.00582 0.00625 0.00626 0.00633 Eigenvalues --- 0.00704 0.02088 0.02157 0.02160 0.02183 Eigenvalues --- 0.02647 0.02763 0.02800 0.02814 0.02824 Eigenvalues --- 0.02827 0.15999 0.15999 0.16000 0.23492 Eigenvalues --- 0.23501 0.24982 0.24997 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.33418 0.33444 0.34122 Eigenvalues --- 0.34498 0.34564 0.49599 0.49945 0.51982 Eigenvalues --- 0.53618 0.55260 0.55690 0.56060 0.56242 Eigenvalues --- 0.94623 0.94665 0.94671 0.94681 0.94728 Eigenvalues --- 0.95255 RFO step: Lambda=-3.91073602D-02 EMin= 5.81314954D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06684978 RMS(Int)= 0.00198260 Iteration 2 RMS(Cart)= 0.00192138 RMS(Int)= 0.00080829 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00080829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53976 0.05252 0.00000 0.08606 0.08599 2.62576 R2 2.54073 0.04475 0.00000 0.07420 0.07419 2.61491 R3 2.08323 -0.01187 0.00000 -0.03181 -0.03181 2.05142 R4 2.54093 0.04770 0.00000 0.07849 0.07845 2.61938 R5 2.80425 -0.00251 0.00000 -0.00661 -0.00661 2.79765 R6 2.54307 0.04623 0.00000 0.07750 0.07752 2.62058 R7 2.08279 -0.01158 0.00000 -0.03100 -0.03100 2.05179 R8 2.55133 0.06831 0.00000 0.11711 0.11716 2.66849 R9 2.79798 0.00278 0.00000 0.00723 0.00723 2.80521 R10 2.55043 0.06027 0.00000 0.10302 0.10306 2.65350 R11 2.57916 -0.02106 0.00000 -0.03767 -0.03767 2.54149 R12 2.79688 0.00423 0.00000 0.01099 0.01099 2.80787 R13 2.30848 0.00332 0.00000 0.00337 0.00337 2.31184 R14 2.30827 0.00825 0.00000 0.00836 0.00836 2.31664 R15 1.83081 0.00394 0.00000 0.00685 0.00685 1.83766 R16 2.30601 0.01989 0.00000 0.02005 0.02005 2.32607 R17 2.30873 0.00196 0.00000 0.00199 0.00199 2.31071 R18 2.30852 0.00724 0.00000 0.00734 0.00734 2.31586 R19 2.30854 0.00771 0.00000 0.00782 0.00782 2.31636 A1 2.08373 -0.00074 0.00000 -0.00566 -0.00574 2.07799 A2 2.11153 -0.00054 0.00000 -0.00176 -0.00172 2.10982 A3 2.08788 0.00128 0.00000 0.00741 0.00745 2.09533 A4 2.08588 0.00912 0.00000 0.02773 0.02761 2.11349 A5 2.09800 -0.00402 0.00000 -0.01196 -0.01192 2.08608 A6 2.09930 -0.00511 0.00000 -0.01574 -0.01570 2.08360 A7 2.09247 -0.00380 0.00000 -0.01576 -0.01583 2.07664 A8 2.10206 0.00119 0.00000 0.00435 0.00432 2.10638 A9 2.08860 0.00262 0.00000 0.01157 0.01154 2.10014 A10 2.13127 -0.00136 0.00000 -0.00158 -0.00155 2.12972 A11 2.05450 -0.00429 0.00000 -0.01641 -0.01647 2.03803 A12 2.09741 0.00564 0.00000 0.01793 0.01786 2.11527 A13 2.03128 -0.00024 0.00000 0.00384 0.00392 2.03521 A14 2.14869 0.01063 0.00000 0.03459 0.03453 2.18323 A15 2.10264 -0.01037 0.00000 -0.03809 -0.03817 2.06447 A16 2.14169 -0.00300 0.00000 -0.00872 -0.00871 2.13297 A17 2.05663 -0.00163 0.00000 -0.00643 -0.00646 2.05018 A18 2.08484 0.00463 0.00000 0.01523 0.01520 2.10003 A19 2.02835 0.00525 0.00000 0.02229 0.01803 2.04638 A20 2.01983 0.00441 0.00000 0.01939 0.01513 2.03496 A21 2.23072 -0.00893 0.00000 -0.02674 -0.03102 2.19971 A22 1.96318 -0.01134 0.00000 -0.05694 -0.05694 1.90624 A23 2.03150 0.00771 0.00000 0.02675 0.02664 2.05814 A24 2.02841 0.00550 0.00000 0.01910 0.01898 2.04740 A25 2.22320 -0.01319 0.00000 -0.04553 -0.04564 2.17755 A26 2.03722 0.00173 0.00000 0.00611 0.00591 2.04313 A27 2.03651 0.00239 0.00000 0.00840 0.00820 2.04471 A28 2.20938 -0.00411 0.00000 -0.01409 -0.01429 2.19510 D1 0.00483 0.00113 0.00000 0.01666 0.01677 0.02160 D2 -3.13350 0.00052 0.00000 0.00640 0.00640 -3.12709 D3 3.13736 0.00104 0.00000 0.01585 0.01603 -3.12979 D4 -0.00096 0.00043 0.00000 0.00560 0.00567 0.00471 D5 0.00093 -0.00066 0.00000 -0.00904 -0.00891 -0.00799 D6 -3.13245 -0.00139 0.00000 -0.02038 -0.02013 3.13060 D7 -3.13173 -0.00056 0.00000 -0.00820 -0.00813 -3.13987 D8 0.01807 -0.00129 0.00000 -0.01954 -0.01935 -0.00128 D9 -0.00350 -0.00050 0.00000 -0.00864 -0.00866 -0.01216 D10 -3.13414 -0.00172 0.00000 -0.02592 -0.02587 3.12317 D11 3.13482 0.00011 0.00000 0.00163 0.00170 3.13652 D12 0.00418 -0.00110 0.00000 -0.01565 -0.01551 -0.01133 D13 0.03502 -0.00059 0.00000 -0.01505 -0.01512 0.01990 D14 -3.11863 0.00098 0.00000 0.01975 0.01967 -3.09895 D15 -3.10328 -0.00123 0.00000 -0.02547 -0.02539 -3.12867 D16 0.02626 0.00033 0.00000 0.00933 0.00940 0.03567 D17 -0.00368 -0.00061 0.00000 -0.00755 -0.00756 -0.01124 D18 3.13387 -0.00156 0.00000 -0.02306 -0.02286 3.11101 D19 3.12705 0.00058 0.00000 0.00955 0.00954 3.13659 D20 -0.01859 -0.00036 0.00000 -0.00596 -0.00576 -0.02435 D21 0.00903 0.00103 0.00000 0.01479 0.01477 0.02380 D22 3.11441 0.00151 0.00000 0.02472 0.02496 3.13937 D23 -3.12843 0.00203 0.00000 0.03075 0.03082 -3.09760 D24 -0.02305 0.00251 0.00000 0.04068 0.04101 0.01796 D25 2.51955 0.00342 0.00000 0.07262 0.07261 2.59215 D26 -0.63399 0.00460 0.00000 0.09867 0.09865 -0.53534 D27 -0.62601 0.00248 0.00000 0.05738 0.05740 -0.56861 D28 2.50364 0.00366 0.00000 0.08343 0.08344 2.58708 D29 -0.00768 -0.00038 0.00000 -0.00643 -0.00635 -0.01403 D30 3.12558 0.00034 0.00000 0.00499 0.00508 3.13065 D31 -3.11408 -0.00131 0.00000 -0.01766 -0.01736 -3.13144 D32 0.01918 -0.00059 0.00000 -0.00624 -0.00593 0.01324 D33 -0.07249 0.00521 0.00000 0.08620 0.08620 0.01371 D34 3.03146 0.00593 0.00000 0.09743 0.09742 3.12888 D35 -2.28924 -0.00371 0.00000 -0.08231 -0.08216 -2.37139 D36 0.76098 0.00356 0.00000 0.07523 0.07511 0.83609 D37 0.86029 -0.00438 0.00000 -0.09316 -0.09304 0.76726 D38 -2.37268 0.00289 0.00000 0.06439 0.06423 -2.30845 Item Value Threshold Converged? Maximum Force 0.068308 0.000450 NO RMS Force 0.015351 0.000300 NO Maximum Displacement 0.224898 0.001800 NO RMS Displacement 0.066596 0.001200 NO Predicted change in Energy=-2.235513D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040975 -0.000221 -0.025068 2 6 0 -0.021269 -0.010488 1.364246 3 6 0 1.175674 -0.004735 2.063256 4 6 0 2.367674 -0.003195 1.354584 5 6 0 2.399597 -0.020764 -0.057052 6 6 0 1.158829 -0.010126 -0.714375 7 7 0 1.096304 -0.013131 -2.198916 8 8 0 1.847437 -0.777003 -2.789632 9 8 0 0.344651 0.804306 -2.718216 10 8 0 3.517194 -0.017931 -0.805200 11 1 0 4.294009 -0.014524 -0.220218 12 7 0 3.619236 0.043542 2.151458 13 8 0 4.614290 -0.519501 1.695419 14 8 0 3.579623 0.628817 3.224334 15 1 0 1.183279 0.004369 3.148950 16 7 0 -1.299010 -0.018719 2.111939 17 8 0 -2.331265 -0.037702 1.451679 18 8 0 -1.231548 0.018842 3.335269 19 1 0 -0.980425 0.006227 -0.568983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389492 0.000000 3 C 2.416889 1.386117 0.000000 4 C 2.775795 2.388974 1.386752 0.000000 5 C 2.440868 2.807274 2.448255 1.412106 0.000000 6 C 1.383753 2.390250 2.777687 2.396235 1.404169 7 N 2.453403 3.734314 4.262919 3.774102 2.507232 8 O 3.436904 4.618908 4.959656 4.247818 2.888559 9 O 2.837079 4.179029 4.920124 4.618699 3.461985 10 O 3.642731 4.150574 3.702827 2.446687 1.344900 11 H 4.339398 4.596974 3.865018 2.488151 1.901436 12 N 4.258677 3.725037 2.445630 1.484453 2.523721 13 O 4.990112 4.675166 3.496336 2.330241 2.867884 14 O 4.905408 4.103054 2.743804 2.316080 3.547099 15 H 3.401942 2.153213 1.085759 2.150023 3.429069 16 N 2.479877 1.480451 2.475203 3.744116 4.287683 17 O 2.725365 2.311810 3.560019 4.700069 4.965643 18 O 3.565065 2.313129 2.722736 4.108284 4.969369 19 H 1.085565 2.158156 3.402582 3.861343 3.418677 6 7 8 9 10 6 C 0.000000 7 N 1.485861 0.000000 8 O 2.317105 1.223375 0.000000 9 O 2.311183 1.225911 2.182660 0.000000 10 O 2.360126 2.793416 2.702268 3.794830 0.000000 11 H 3.173887 3.760394 3.628908 4.744250 0.972448 12 N 3.777496 5.029329 5.312903 5.917381 2.959056 13 O 4.243439 5.272426 5.276122 6.281915 2.776380 14 O 4.667110 5.999218 6.414405 6.768290 4.081584 15 H 3.863430 5.348602 6.026476 5.980538 4.591618 16 N 3.745543 4.931636 5.873715 5.168113 5.630766 17 O 4.107713 5.007562 5.999736 5.025687 6.268841 18 O 4.702591 6.003926 6.901300 6.304446 6.300427 19 H 2.144251 2.640049 3.679882 2.648010 4.503882 11 12 13 14 15 11 H 0.000000 12 N 2.466483 0.000000 13 O 2.006800 1.230902 0.000000 14 O 3.576196 1.222776 2.174110 0.000000 15 H 4.585662 2.632568 3.762849 2.477515 0.000000 16 N 6.059772 4.918800 5.949067 5.045571 2.690295 17 O 6.833011 5.992058 6.966511 6.206863 3.903142 18 O 6.570722 4.993208 6.095305 4.850952 2.422048 19 H 5.285993 5.344069 6.058444 5.964135 4.301703 16 17 18 19 16 N 0.000000 17 O 1.225501 0.000000 18 O 1.225765 2.181854 0.000000 19 H 2.699900 2.431003 3.912341 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776199 1.275742 -0.023353 2 6 0 -1.547214 0.120414 -0.061326 3 6 0 -0.958218 -1.134204 -0.042956 4 6 0 0.424792 -1.226684 -0.000383 5 6 0 1.251799 -0.082146 0.011375 6 6 0 0.602602 1.162932 0.007563 7 7 0 1.392743 2.421026 0.033242 8 8 0 2.368839 2.484524 -0.701504 9 8 0 1.043839 3.271779 0.844009 10 8 0 2.595893 -0.099918 0.054376 11 1 0 2.903718 -1.022317 0.063310 12 7 0 1.002053 -2.593043 0.058193 13 8 0 2.096610 -2.779617 -0.473086 14 8 0 0.343757 -3.456498 0.620575 15 1 0 -1.567666 -2.032694 -0.055685 16 7 0 -3.022732 0.229418 -0.113296 17 8 0 -3.497714 1.358763 -0.141991 18 8 0 -3.661772 -0.816490 -0.099032 19 1 0 -1.241490 2.256528 -0.026908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5544042 0.5150274 0.2756931 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1102.2053224481 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.32D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998299 0.000217 0.000470 0.058308 Ang= 6.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.945954286 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0087 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 -0.003273999 0.000392793 -0.004683352 2 6 -0.002742316 -0.001827978 0.003059575 3 6 -0.001810780 0.001920390 0.005549572 4 6 0.005026088 0.001308416 0.005417216 5 6 0.017094953 -0.004549991 -0.008904491 6 6 -0.008886843 -0.002000408 -0.004639892 7 7 0.012884639 0.007176597 0.003248250 8 8 -0.002625412 -0.004107712 0.000453926 9 8 -0.006892613 -0.001576300 0.001125588 10 8 -0.011144085 0.003673453 0.006226534 11 1 0.004834798 -0.004758622 0.004991923 12 7 -0.013107860 0.004505273 0.001716715 13 8 0.006832565 -0.000206216 -0.011143788 14 8 -0.001273740 -0.002414730 0.000739685 15 1 -0.000153053 0.000839642 -0.002047728 16 7 0.006493785 0.003069830 -0.003774197 17 8 -0.002538390 -0.001136329 -0.001767921 18 8 0.000322848 -0.001312914 0.003001896 19 1 0.000959416 0.001004808 0.001430490 ------------------------------------------------------------------- Cartesian Forces: Max 0.017094953 RMS 0.005404597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012515484 RMS 0.003994165 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.95D-02 DEPred=-2.24D-02 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 5.0454D-01 1.1342D+00 Trust test= 8.74D-01 RLast= 3.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00581 0.00585 0.00594 0.00629 0.00633 Eigenvalues --- 0.00767 0.02096 0.02153 0.02170 0.02183 Eigenvalues --- 0.02645 0.02756 0.02800 0.02815 0.02824 Eigenvalues --- 0.02828 0.15931 0.16000 0.16006 0.23059 Eigenvalues --- 0.23503 0.24569 0.24992 0.24997 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26912 0.33031 0.33431 0.34055 Eigenvalues --- 0.34474 0.34667 0.48662 0.50269 0.50391 Eigenvalues --- 0.53265 0.54991 0.55956 0.56212 0.60332 Eigenvalues --- 0.94236 0.94633 0.94668 0.94682 0.94709 Eigenvalues --- 0.94999 RFO step: Lambda=-1.60430645D-02 EMin= 5.81139708D-03 Quartic linear search produced a step of 0.03454. Iteration 1 RMS(Cart)= 0.09548801 RMS(Int)= 0.02632627 Iteration 2 RMS(Cart)= 0.03332095 RMS(Int)= 0.00728033 Iteration 3 RMS(Cart)= 0.00200534 RMS(Int)= 0.00699843 Iteration 4 RMS(Cart)= 0.00002189 RMS(Int)= 0.00699841 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00699841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62576 0.00328 0.00297 0.03832 0.04129 2.66705 R2 2.61491 0.00111 0.00256 0.03009 0.03265 2.64756 R3 2.05142 -0.00154 -0.00110 -0.01623 -0.01733 2.03410 R4 2.61938 0.00095 0.00271 0.03118 0.03390 2.65328 R5 2.79765 -0.00498 -0.00023 -0.01659 -0.01682 2.78082 R6 2.62058 0.00165 0.00268 0.03185 0.03453 2.65511 R7 2.05179 -0.00204 -0.00107 -0.01738 -0.01845 2.03334 R8 2.66849 -0.00234 0.00405 0.03965 0.04369 2.71219 R9 2.80521 -0.01097 0.00025 -0.02817 -0.02792 2.77729 R10 2.65350 0.00592 0.00356 0.04938 0.05293 2.70642 R11 2.54149 -0.01149 -0.00130 -0.03591 -0.03721 2.50428 R12 2.80787 -0.00497 0.00038 -0.00988 -0.00950 2.79837 R13 2.31184 0.00073 0.00012 0.00205 0.00217 2.31401 R14 2.31664 0.00270 0.00029 0.00603 0.00632 2.32295 R15 1.83766 0.00685 0.00024 0.01517 0.01540 1.85306 R16 2.32607 0.00975 0.00069 0.01785 0.01854 2.34461 R17 2.31071 -0.00047 0.00007 0.00026 0.00033 2.31104 R18 2.31586 0.00311 0.00025 0.00607 0.00632 2.32218 R19 2.31636 0.00297 0.00027 0.00611 0.00638 2.32274 A1 2.07799 -0.00059 -0.00020 -0.00334 -0.00357 2.07442 A2 2.10982 -0.00048 -0.00006 -0.00444 -0.00448 2.10534 A3 2.09533 0.00107 0.00026 0.00776 0.00803 2.10336 A4 2.11349 0.00166 0.00095 0.01701 0.01790 2.13139 A5 2.08608 -0.00083 -0.00041 -0.00786 -0.00827 2.07781 A6 2.08360 -0.00083 -0.00054 -0.00923 -0.00977 2.07383 A7 2.07664 -0.00297 -0.00055 -0.01889 -0.01955 2.05709 A8 2.10638 0.00134 0.00015 0.00729 0.00738 2.11376 A9 2.10014 0.00163 0.00040 0.01148 0.01182 2.11197 A10 2.12972 0.00401 -0.00005 0.01397 0.01385 2.14357 A11 2.03803 0.00850 -0.00057 0.02679 0.02623 2.06426 A12 2.11527 -0.01252 0.00062 -0.04092 -0.04028 2.07499 A13 2.03521 -0.00156 0.00014 -0.00478 -0.00472 2.03049 A14 2.18323 -0.00760 0.00119 -0.01625 -0.01507 2.16816 A15 2.06447 0.00918 -0.00132 0.02134 0.02001 2.08448 A16 2.13297 -0.00058 -0.00030 -0.00473 -0.00510 2.12787 A17 2.05018 -0.00060 -0.00022 -0.00497 -0.00519 2.04498 A18 2.10003 0.00117 0.00052 0.00967 0.01019 2.11022 A19 2.04638 0.00084 0.00062 0.01900 -0.01494 2.03144 A20 2.03496 -0.00271 0.00052 0.00441 -0.02973 2.00524 A21 2.19971 0.00259 -0.00107 0.00783 -0.03140 2.16831 A22 1.90624 -0.00199 -0.00197 -0.03159 -0.03355 1.87268 A23 2.05814 -0.00793 0.00092 -0.01979 -0.02423 2.03391 A24 2.04740 0.00329 0.00066 0.02025 0.01555 2.06294 A25 2.17755 0.00469 -0.00158 0.00204 -0.00499 2.17257 A26 2.04313 -0.00007 0.00020 0.00267 0.00078 2.04391 A27 2.04471 -0.00008 0.00028 0.00348 0.00167 2.04637 A28 2.19510 0.00021 -0.00049 -0.00360 -0.00619 2.18890 D1 0.02160 0.00072 0.00058 0.02134 0.02201 0.04360 D2 -3.12709 0.00034 0.00022 0.00929 0.00946 -3.11764 D3 -3.12979 0.00068 0.00055 0.01948 0.02021 -3.10958 D4 0.00471 0.00030 0.00020 0.00744 0.00766 0.01237 D5 -0.00799 -0.00027 -0.00031 -0.00916 -0.00933 -0.01731 D6 3.13060 -0.00062 -0.00070 -0.02137 -0.02187 3.10873 D7 -3.13987 -0.00023 -0.00028 -0.00725 -0.00746 3.13585 D8 -0.00128 -0.00058 -0.00067 -0.01947 -0.02001 -0.02129 D9 -0.01216 -0.00027 -0.00030 -0.00801 -0.00843 -0.02059 D10 3.12317 -0.00104 -0.00089 -0.02995 -0.03097 3.09220 D11 3.13652 0.00011 0.00006 0.00401 0.00409 3.14060 D12 -0.01133 -0.00066 -0.00054 -0.01793 -0.01846 -0.02979 D13 0.01990 0.00130 -0.00052 0.05526 0.05461 0.07451 D14 -3.09895 -0.00127 0.00068 -0.05960 -0.05886 3.12538 D15 -3.12867 0.00093 -0.00088 0.04353 0.04259 -3.08608 D16 0.03567 -0.00163 0.00032 -0.07132 -0.07087 -0.03521 D17 -0.01124 -0.00069 -0.00026 -0.01796 -0.01828 -0.02953 D18 3.11101 -0.00102 -0.00079 -0.02747 -0.02848 3.08253 D19 3.13659 0.00007 0.00033 0.00390 0.00425 3.14084 D20 -0.02435 -0.00025 -0.00020 -0.00560 -0.00595 -0.03029 D21 0.02380 0.00107 0.00051 0.02881 0.02941 0.05321 D22 3.13937 0.00173 0.00086 0.04371 0.04460 -3.09922 D23 -3.09760 0.00117 0.00106 0.03796 0.03893 -3.05868 D24 0.01796 0.00183 0.00142 0.05286 0.05412 0.07209 D25 2.59215 0.00704 0.00251 0.32975 0.33175 2.92391 D26 -0.53534 0.00289 0.00341 0.14441 0.14820 -0.38715 D27 -0.56861 0.00691 0.00198 0.32097 0.32257 -0.24604 D28 2.58708 0.00277 0.00288 0.13563 0.13902 2.72610 D29 -0.01403 -0.00055 -0.00022 -0.01481 -0.01485 -0.02888 D30 3.13065 -0.00018 0.00018 -0.00223 -0.00182 3.12884 D31 -3.13144 -0.00091 -0.00060 -0.02810 -0.02875 3.12300 D32 0.01324 -0.00054 -0.00020 -0.01552 -0.01572 -0.00247 D33 0.01371 0.00389 0.00298 0.12573 0.12864 0.14235 D34 3.12888 0.00441 0.00336 0.14048 0.14391 -3.01039 D35 -2.37139 0.00500 -0.00284 0.21097 0.20093 -2.17046 D36 0.83609 -0.00619 0.00259 -0.27077 -0.26091 0.57518 D37 0.76726 0.00466 -0.00321 0.19897 0.18850 0.95575 D38 -2.30845 -0.00654 0.00222 -0.28277 -0.27335 -2.58180 Item Value Threshold Converged? Maximum Force 0.012515 0.000450 NO RMS Force 0.003994 0.000300 NO Maximum Displacement 0.622823 0.001800 NO RMS Displacement 0.118273 0.001200 NO Predicted change in Energy=-1.219737D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029758 0.064528 -0.052762 2 6 0 -0.023043 0.010039 1.357512 3 6 0 1.169636 -0.013720 2.097997 4 6 0 2.382800 -0.006972 1.389276 5 6 0 2.446068 -0.012697 -0.044544 6 6 0 1.193129 0.042403 -0.736094 7 7 0 1.141171 0.058003 -2.215933 8 8 0 1.719271 -0.855817 -2.790554 9 8 0 0.202471 0.691503 -2.694039 10 8 0 3.572928 -0.053012 -0.740778 11 1 0 4.302992 -0.209336 -0.105055 12 7 0 3.636131 0.044743 2.155068 13 8 0 4.679799 -0.189917 1.526528 14 8 0 3.598856 0.485158 3.295354 15 1 0 1.156202 -0.009847 3.173905 16 7 0 -1.305899 0.002234 2.078398 17 8 0 -2.329444 -0.037131 1.399523 18 8 0 -1.261769 -0.063487 3.304988 19 1 0 -0.958235 0.111386 -0.595316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411343 0.000000 3 C 2.463826 1.404054 0.000000 4 C 2.811588 2.406114 1.405026 0.000000 5 C 2.477044 2.839506 2.493946 1.435227 0.000000 6 C 1.401029 2.421427 2.834744 2.436176 1.432178 7 N 2.459761 3.758617 4.314620 3.813580 2.534301 8 O 3.376632 4.581683 4.990908 4.316456 2.963048 9 O 2.724586 4.114646 4.939267 4.681363 3.542519 10 O 3.669677 4.163869 3.719677 2.440421 1.325209 11 H 4.341711 4.571849 3.835312 2.441539 1.868286 12 N 4.279445 3.745244 2.467847 1.469676 2.501568 13 O 4.973815 4.710125 3.560740 2.308357 2.736645 14 O 4.955164 4.135108 2.753843 2.313896 3.568151 15 H 3.438519 2.165709 1.075998 2.165514 3.467301 16 N 2.484806 1.471549 2.475664 3.752529 4.310959 17 O 2.721768 2.307265 3.568189 4.712352 4.989133 18 O 3.578928 2.309223 2.714965 4.117771 4.997000 19 H 1.076397 2.167578 3.434738 3.887819 3.450801 6 7 8 9 10 6 C 0.000000 7 N 1.480833 0.000000 8 O 2.303135 1.224523 0.000000 9 O 2.288292 1.229254 2.168916 0.000000 10 O 2.381716 2.846374 2.877867 3.966044 0.000000 11 H 3.183210 3.811086 3.782255 4.932404 0.980599 12 N 3.785113 5.032955 5.380012 5.976801 2.898184 13 O 4.162968 5.156487 5.276869 6.215830 2.526773 14 O 4.715520 6.049542 6.509172 6.888456 4.071936 15 H 3.910522 5.390285 6.050411 5.986172 4.600779 16 N 3.764056 4.942928 5.796085 5.052369 5.635047 17 O 4.120158 5.012558 5.883799 4.868136 6.278466 18 O 4.729490 6.022412 6.831546 6.221120 6.304175 19 H 2.157068 2.652688 3.594940 2.467470 4.536477 11 12 13 14 15 11 H 0.000000 12 N 2.370109 0.000000 13 O 1.674642 1.240714 0.000000 14 O 3.541315 1.222951 2.180117 0.000000 15 H 4.549029 2.681615 3.893843 2.495263 0.000000 16 N 6.022614 4.942807 6.014155 5.076496 2.694851 17 O 6.803132 6.013787 7.012058 6.245934 3.911381 18 O 6.528111 5.032242 6.203317 4.891501 2.422116 19 H 5.293744 5.355114 6.031620 6.003674 4.323490 16 17 18 19 16 N 0.000000 17 O 1.228847 0.000000 18 O 1.229141 2.184358 0.000000 19 H 2.698432 2.425212 3.916004 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081495 1.024328 0.059940 2 6 0 -1.520134 -0.314001 -0.031506 3 6 0 -0.622589 -1.393248 -0.063237 4 6 0 0.752122 -1.105332 -0.026211 5 6 0 1.265637 0.234489 0.006337 6 6 0 0.294913 1.285719 0.067531 7 7 0 0.713314 2.705189 0.121495 8 8 0 1.459295 3.087103 -0.771316 9 8 0 -0.036925 3.441881 0.758278 10 8 0 2.555358 0.538912 -0.004839 11 1 0 3.049539 -0.291644 -0.170780 12 7 0 1.697878 -2.229428 0.017422 13 8 0 2.890672 -1.958615 -0.190601 14 8 0 1.294261 -3.308620 0.427356 15 1 0 -0.975624 -2.409386 -0.087754 16 7 0 -2.964778 -0.591368 -0.070580 17 8 0 -3.720276 0.377293 -0.101940 18 8 0 -3.309647 -1.767102 -0.168068 19 1 0 -1.791430 1.831732 0.112102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5511037 0.5175116 0.2736323 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1100.5303638833 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.93D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989832 -0.002020 0.000870 -0.142222 Ang= -16.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.940195309 A.U. after 17 cycles NFock= 17 Conv=0.46D-08 -V/T= 2.0089 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 0.019264004 0.000430248 0.007860970 2 6 0.011732628 0.002993501 -0.002591303 3 6 -0.002216793 0.003430305 -0.022698580 4 6 -0.005606293 -0.005770125 -0.000335284 5 6 -0.010286024 -0.004893403 0.000443242 6 6 0.007717105 0.011152329 0.017541398 7 7 -0.040643305 -0.036404961 0.009968788 8 8 0.021733968 0.007363542 -0.003940174 9 8 0.008958607 0.018154836 -0.004918658 10 8 -0.012891966 0.001579225 -0.007191887 11 1 0.006075542 0.000657745 0.005256362 12 7 -0.013819331 0.024597171 -0.007282835 13 8 0.011034028 -0.008041624 0.005454914 14 8 0.000854587 -0.011714342 0.001222225 15 1 0.000164455 -0.000204872 0.004444750 16 7 0.001306834 -0.014098821 -0.001392650 17 8 -0.000126335 0.005068020 -0.000149643 18 8 0.000301390 0.004936868 0.000039466 19 1 -0.003553100 0.000764360 -0.001731101 ------------------------------------------------------------------- Cartesian Forces: Max 0.040643305 RMS 0.011574443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022734954 RMS 0.007616144 Search for a local minimum. Step number 3 out of a maximum of 95 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= 5.76D-03 DEPred=-1.22D-02 R=-4.72D-01 Trust test=-4.72D-01 RLast= 7.48D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61950. Iteration 1 RMS(Cart)= 0.07216355 RMS(Int)= 0.00613600 Iteration 2 RMS(Cart)= 0.00623066 RMS(Int)= 0.00159334 Iteration 3 RMS(Cart)= 0.00003870 RMS(Int)= 0.00159308 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00159308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66705 -0.01545 -0.02558 0.00000 -0.02558 2.64147 R2 2.64756 -0.01808 -0.02023 0.00000 -0.02023 2.62734 R3 2.03410 0.00397 0.01073 0.00000 0.01073 2.04483 R4 2.65328 -0.01739 -0.02100 0.00000 -0.02100 2.63228 R5 2.78082 -0.00201 0.01042 0.00000 0.01042 2.79125 R6 2.65511 -0.01328 -0.02139 0.00000 -0.02139 2.63372 R7 2.03334 0.00444 0.01143 0.00000 0.01143 2.04477 R8 2.71219 -0.00798 -0.02707 0.00000 -0.02707 2.68512 R9 2.77729 -0.00179 0.01730 0.00000 0.01730 2.79458 R10 2.70642 -0.01608 -0.03279 0.00000 -0.03279 2.67364 R11 2.50428 -0.00485 0.02305 0.00000 0.02305 2.52733 R12 2.79837 -0.00087 0.00589 0.00000 0.00589 2.80425 R13 2.31401 0.00662 -0.00134 0.00000 -0.00134 2.31267 R14 2.32295 0.00443 -0.00391 0.00000 -0.00391 2.31904 R15 1.85306 0.00783 -0.00954 0.00000 -0.00954 1.84352 R16 2.34461 0.00804 -0.01149 0.00000 -0.01149 2.33312 R17 2.31104 -0.00310 -0.00020 0.00000 -0.00020 2.31084 R18 2.32218 0.00003 -0.00392 0.00000 -0.00392 2.31827 R19 2.32274 -0.00022 -0.00395 0.00000 -0.00395 2.31879 A1 2.07442 -0.00040 0.00221 0.00000 0.00222 2.07664 A2 2.10534 -0.00010 0.00277 0.00000 0.00277 2.10811 A3 2.10336 0.00049 -0.00498 0.00000 -0.00498 2.09838 A4 2.13139 -0.00072 -0.01109 0.00000 -0.01107 2.12031 A5 2.07781 -0.00017 0.00512 0.00000 0.00512 2.08293 A6 2.07383 0.00089 0.00605 0.00000 0.00605 2.07988 A7 2.05709 0.00368 0.01211 0.00000 0.01214 2.06923 A8 2.11376 -0.00161 -0.00457 0.00000 -0.00456 2.10921 A9 2.11197 -0.00206 -0.00732 0.00000 -0.00731 2.10465 A10 2.14357 -0.00439 -0.00858 0.00000 -0.00856 2.13501 A11 2.06426 -0.00960 -0.01625 0.00000 -0.01625 2.04801 A12 2.07499 0.01400 0.02495 0.00000 0.02495 2.09994 A13 2.03049 -0.00148 0.00292 0.00000 0.00294 2.03343 A14 2.16816 0.00732 0.00933 0.00000 0.00933 2.17750 A15 2.08448 -0.00585 -0.01240 0.00000 -0.01240 2.07208 A16 2.12787 0.00330 0.00316 0.00000 0.00318 2.13105 A17 2.04498 0.00252 0.00322 0.00000 0.00322 2.04820 A18 2.11022 -0.00583 -0.00631 0.00000 -0.00631 2.10391 A19 2.03144 0.00381 0.00926 0.00000 0.01759 2.04902 A20 2.00524 0.01052 0.01842 0.00000 0.02675 2.03199 A21 2.16831 0.00332 0.01945 0.00000 0.02784 2.19616 A22 1.87268 0.00011 0.02079 0.00000 0.02079 1.89347 A23 2.03391 0.01376 0.01501 0.00000 0.01628 2.05019 A24 2.06294 -0.00185 -0.00963 0.00000 -0.00836 2.05458 A25 2.17257 -0.00833 0.00309 0.00000 0.00436 2.17693 A26 2.04391 0.00044 -0.00048 0.00000 0.00001 2.04392 A27 2.04637 0.00001 -0.00103 0.00000 -0.00054 2.04583 A28 2.18890 0.00046 0.00384 0.00000 0.00433 2.19323 D1 0.04360 0.00039 -0.01363 0.00000 -0.01365 0.02995 D2 -3.11764 0.00045 -0.00586 0.00000 -0.00584 -3.12348 D3 -3.10958 0.00012 -0.01252 0.00000 -0.01256 -3.12214 D4 0.01237 0.00017 -0.00475 0.00000 -0.00475 0.00762 D5 -0.01731 -0.00038 0.00578 0.00000 0.00575 -0.01157 D6 3.10873 -0.00092 0.01355 0.00000 0.01351 3.12224 D7 3.13585 -0.00010 0.00462 0.00000 0.00461 3.14046 D8 -0.02129 -0.00065 0.01240 0.00000 0.01237 -0.00892 D9 -0.02059 -0.00022 0.00522 0.00000 0.00525 -0.01534 D10 3.09220 0.00020 0.01919 0.00000 0.01922 3.11142 D11 3.14060 -0.00026 -0.00253 0.00000 -0.00253 3.13807 D12 -0.02979 0.00016 0.01143 0.00000 0.01143 -0.01835 D13 0.07451 -0.00524 -0.03383 0.00000 -0.03382 0.04069 D14 3.12538 0.00506 0.03646 0.00000 0.03646 -3.12134 D15 -3.08608 -0.00521 -0.02639 0.00000 -0.02639 -3.11247 D16 -0.03521 0.00510 0.04391 0.00000 0.04389 0.00869 D17 -0.02953 0.00015 0.01133 0.00000 0.01134 -0.01818 D18 3.08253 0.00064 0.01764 0.00000 0.01770 3.10023 D19 3.14084 -0.00028 -0.00263 0.00000 -0.00264 3.13820 D20 -0.03029 0.00022 0.00368 0.00000 0.00372 -0.02657 D21 0.05321 -0.00021 -0.01822 0.00000 -0.01824 0.03497 D22 -3.09922 -0.00112 -0.02763 0.00000 -0.02763 -3.12685 D23 -3.05868 -0.00033 -0.02412 0.00000 -0.02409 -3.08277 D24 0.07209 -0.00124 -0.03353 0.00000 -0.03349 0.03859 D25 2.92391 -0.00914 -0.20552 0.00000 -0.20547 2.71844 D26 -0.38715 0.01184 -0.09181 0.00000 -0.09183 -0.47897 D27 -0.24604 -0.00897 -0.19983 0.00000 -0.19981 -0.44585 D28 2.72610 0.01202 -0.08612 0.00000 -0.08617 2.63993 D29 -0.02888 0.00021 0.00920 0.00000 0.00916 -0.01972 D30 3.12884 0.00070 0.00113 0.00000 0.00107 3.12991 D31 3.12300 0.00098 0.01781 0.00000 0.01783 3.14082 D32 -0.00247 0.00147 0.00974 0.00000 0.00974 0.00727 D33 0.14235 -0.00125 -0.07969 0.00000 -0.07967 0.06267 D34 -3.01039 -0.00216 -0.08915 0.00000 -0.08917 -3.09956 D35 -2.17046 -0.02228 -0.12448 0.00000 -0.12403 -2.29449 D36 0.57518 0.02078 0.16163 0.00000 0.16117 0.73635 D37 0.95575 -0.02273 -0.11677 0.00000 -0.11631 0.83944 D38 -2.58180 0.02032 0.16934 0.00000 0.16889 -2.41290 Item Value Threshold Converged? Maximum Force 0.022735 0.000450 NO RMS Force 0.007616 0.000300 NO Maximum Displacement 0.396436 0.001800 NO RMS Displacement 0.073373 0.001200 NO Predicted change in Energy=-3.719546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037303 0.024014 -0.034984 2 6 0 -0.022669 -0.002534 1.362493 3 6 0 1.172718 -0.007378 2.077555 4 6 0 2.372906 -0.003818 1.369070 5 6 0 2.416956 -0.017285 -0.051088 6 6 0 1.171476 0.009578 -0.721755 7 7 0 1.113304 0.013188 -2.204557 8 8 0 1.799441 -0.808885 -2.797117 9 8 0 0.287955 0.763053 -2.716886 10 8 0 3.538773 -0.030795 -0.779101 11 1 0 4.300605 -0.087685 -0.172412 12 7 0 3.625060 0.045217 2.154337 13 8 0 4.647486 -0.399701 1.624225 14 8 0 3.585685 0.576353 3.255103 15 1 0 1.172037 0.000010 3.159574 16 7 0 -1.302563 -0.010766 2.099730 17 8 0 -2.331754 -0.037940 1.432645 18 8 0 -1.244228 -0.012156 3.325392 19 1 0 -0.972579 0.045593 -0.578750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397805 0.000000 3 C 2.434739 1.392941 0.000000 4 C 2.789489 2.395584 1.393706 0.000000 5 C 2.454659 2.819609 2.465633 1.420905 0.000000 6 C 1.390327 2.402127 2.799361 2.411465 1.414827 7 N 2.455822 3.743598 4.282573 3.789155 2.517512 8 O 3.420048 4.612227 4.979721 4.281835 2.923805 9 O 2.800816 4.162204 4.935892 4.650822 3.499722 10 O 3.653085 4.155850 3.709346 2.444302 1.337407 11 H 4.341521 4.588451 3.853891 2.469661 1.888864 12 N 4.266905 3.732991 2.454108 1.478830 2.515416 13 O 4.987961 4.694315 3.526109 2.322831 2.815702 14 O 4.925017 4.115496 2.747686 2.316151 3.556576 15 H 3.415886 2.157969 1.082045 2.155924 3.443614 16 N 2.481753 1.477064 2.475383 3.747397 4.296613 17 O 2.724387 2.310422 3.563449 4.705214 4.975152 18 O 3.570728 2.311984 2.720063 4.112289 4.980452 19 H 1.082076 2.161728 3.414829 3.871526 3.430937 6 7 8 9 10 6 C 0.000000 7 N 1.483948 0.000000 8 O 2.317617 1.223812 0.000000 9 O 2.308437 1.227183 2.182204 0.000000 10 O 2.368335 2.813673 2.775443 3.866913 0.000000 11 H 3.178472 3.781359 3.696624 4.826951 0.975550 12 N 3.780641 5.030895 5.345959 5.948140 2.935691 13 O 4.213523 5.226901 5.275136 6.261210 2.672324 14 O 4.686688 6.019777 6.460567 6.824554 4.079907 15 H 3.881341 5.364469 6.044016 5.991379 4.595166 16 N 3.752607 4.935978 5.851371 5.131115 5.632637 17 O 4.112946 5.010018 5.962552 4.972231 6.273353 18 O 4.713331 6.011566 6.883590 6.281533 6.302722 19 H 2.149121 2.644845 3.651764 2.583664 4.516444 11 12 13 14 15 11 H 0.000000 12 N 2.426475 0.000000 13 O 1.856229 1.234636 0.000000 14 O 3.563694 1.222842 2.177124 0.000000 15 H 4.571407 2.651391 3.820447 2.483344 0.000000 16 N 6.046821 4.928244 5.981677 5.057131 2.692031 17 O 6.823993 6.000950 6.991235 6.222122 3.906440 18 O 6.556333 5.008456 6.144628 4.866143 2.421978 19 H 5.290496 5.348650 6.052811 5.979792 4.310049 16 17 18 19 16 N 0.000000 17 O 1.226774 0.000000 18 O 1.227050 2.183087 0.000000 19 H 2.699319 2.429001 3.914007 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885000 1.201395 0.007870 2 6 0 -1.553074 -0.025029 -0.050614 3 6 0 -0.858594 -1.232499 -0.050582 4 6 0 0.534121 -1.200073 -0.009254 5 6 0 1.265538 0.017957 0.010803 6 6 0 0.505104 1.210884 0.030862 7 7 0 1.177416 2.533285 0.067607 8 8 0 2.087195 2.724872 -0.728202 9 8 0 0.686959 3.374715 0.814217 10 8 0 2.599849 0.105875 0.034117 11 1 0 2.970263 -0.794799 -0.023121 12 7 0 1.242452 -2.497134 0.044030 13 8 0 2.405096 -2.528494 -0.370217 14 8 0 0.656989 -3.444613 0.548866 15 1 0 -1.387092 -2.176534 -0.068148 16 7 0 -3.029238 -0.043589 -0.098699 17 8 0 -3.601237 1.041253 -0.128871 18 8 0 -3.576058 -1.141688 -0.127295 19 1 0 -1.436501 2.132219 0.025265 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5518237 0.5161574 0.2745053 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1101.1130734447 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.54D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998871 -0.000842 0.000658 -0.047496 Ang= -5.45 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995471 0.001147 -0.000267 0.095059 Ang= 10.91 deg. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.949044735 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0088 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 0.005434251 0.000646723 0.000065247 2 6 0.002687054 0.000010219 0.000649603 3 6 -0.002057240 0.002523779 -0.005502325 4 6 0.000786812 -0.001258630 0.003724567 5 6 0.006875212 -0.004966152 -0.005200959 6 6 -0.002113289 0.003096714 0.002864548 7 7 -0.007862066 -0.009418021 0.002967768 8 8 0.005240702 0.002359983 0.001066496 9 8 0.001058561 0.003917395 0.001036857 10 8 -0.011532538 0.003421965 0.001938605 11 1 0.005058451 -0.003531668 0.005172713 12 7 -0.012466742 0.011859691 -0.002440815 13 8 0.007172037 -0.002290508 -0.005684828 14 8 -0.000869849 -0.006499467 0.000931998 15 1 0.000000884 0.000436348 0.000394757 16 7 0.004441999 -0.003412023 -0.002625737 17 8 -0.001419461 0.001216860 -0.001130042 18 8 0.000338264 0.001000116 0.001580011 19 1 -0.000773041 0.000886676 0.000191536 ------------------------------------------------------------------- Cartesian Forces: Max 0.012466742 RMS 0.004439509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009300131 RMS 0.003122830 Search for a local minimum. Step number 4 out of a maximum of 95 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 --- 0.00462 0.00581 0.00591 0.00633 0.00663 Eigenvalues --- 0.01946 0.02099 0.02174 0.02179 0.02633 Eigenvalues --- 0.02706 0.02792 0.02814 0.02821 0.02826 Eigenvalues --- 0.07983 0.15638 0.15999 0.16003 0.22036 Eigenvalues --- 0.23545 0.24099 0.24972 0.24994 0.24997 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25285 0.26681 0.32593 0.33431 0.33758 Eigenvalues --- 0.34231 0.34580 0.48652 0.50341 0.50620 Eigenvalues --- 0.53278 0.55362 0.55980 0.56250 0.61598 Eigenvalues --- 0.93199 0.94662 0.94668 0.94700 0.94735 Eigenvalues --- 0.95006 RFO step: Lambda=-1.07920686D-02 EMin= 4.62406212D-03 Quartic linear search produced a step of 0.00592. Iteration 1 RMS(Cart)= 0.09546027 RMS(Int)= 0.02844054 Iteration 2 RMS(Cart)= 0.03766450 RMS(Int)= 0.00292775 Iteration 3 RMS(Cart)= 0.00281975 RMS(Int)= 0.00089435 Iteration 4 RMS(Cart)= 0.00001071 RMS(Int)= 0.00089432 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64147 -0.00391 0.00009 0.00976 0.00986 2.65133 R2 2.62734 -0.00626 0.00007 0.00150 0.00157 2.62891 R3 2.04483 0.00059 -0.00004 -0.00618 -0.00621 2.03861 R4 2.63228 -0.00603 0.00008 0.00180 0.00190 2.63418 R5 2.79125 -0.00399 -0.00004 -0.02315 -0.02319 2.76806 R6 2.63372 -0.00442 0.00008 0.00490 0.00499 2.63871 R7 2.04477 0.00040 -0.00004 -0.00789 -0.00794 2.03683 R8 2.68512 -0.00607 0.00010 0.00015 0.00024 2.68536 R9 2.79458 -0.00894 -0.00006 -0.04856 -0.04862 2.74596 R10 2.67364 -0.00328 0.00012 0.01679 0.01688 2.69052 R11 2.52733 -0.00930 -0.00008 -0.03898 -0.03906 2.48827 R12 2.80425 -0.00501 -0.00002 -0.02341 -0.02343 2.78083 R13 2.31267 0.00083 0.00000 0.00177 0.00178 2.31445 R14 2.31904 0.00125 0.00001 0.00467 0.00468 2.32372 R15 1.84352 0.00737 0.00003 0.02360 0.02364 1.86716 R16 2.33312 0.00921 0.00004 0.01980 0.01984 2.35296 R17 2.31084 -0.00196 0.00000 -0.00192 -0.00192 2.30892 R18 2.31827 0.00178 0.00001 0.00546 0.00548 2.32374 R19 2.31879 0.00159 0.00001 0.00523 0.00524 2.32403 A1 2.07664 -0.00055 -0.00001 -0.00363 -0.00370 2.07294 A2 2.10811 -0.00029 -0.00001 -0.00539 -0.00537 2.10274 A3 2.09838 0.00084 0.00002 0.00898 0.00902 2.10741 A4 2.12031 0.00060 0.00004 0.01109 0.01105 2.13136 A5 2.08293 -0.00048 -0.00002 -0.00598 -0.00599 2.07694 A6 2.07988 -0.00012 -0.00002 -0.00525 -0.00526 2.07461 A7 2.06923 -0.00091 -0.00004 -0.01708 -0.01725 2.05198 A8 2.10921 0.00045 0.00002 0.00729 0.00725 2.11646 A9 2.10465 0.00046 0.00003 0.00951 0.00950 2.11415 A10 2.13501 0.00148 0.00003 0.01788 0.01781 2.15282 A11 2.04801 0.00392 0.00006 0.04106 0.04115 2.08915 A12 2.09994 -0.00540 -0.00009 -0.05912 -0.05916 2.04077 A13 2.03343 -0.00149 -0.00001 -0.00996 -0.01008 2.02335 A14 2.17750 -0.00315 -0.00003 -0.03304 -0.03304 2.14445 A15 2.07208 0.00464 0.00005 0.04319 0.04326 2.11535 A16 2.13105 0.00084 -0.00001 0.00036 0.00019 2.13124 A17 2.04820 0.00045 -0.00001 -0.00175 -0.00177 2.04644 A18 2.10391 -0.00130 0.00002 0.00126 0.00127 2.10518 A19 2.04902 -0.00115 0.00002 0.00550 0.00185 2.05087 A20 2.03199 -0.00106 -0.00002 -0.00712 -0.01080 2.02118 A21 2.19616 0.00317 -0.00002 0.01792 0.01424 2.21039 A22 1.89347 -0.00170 -0.00008 -0.02401 -0.02409 1.86938 A23 2.05019 -0.00253 -0.00005 -0.03125 -0.03424 2.01595 A24 2.05458 0.00199 0.00004 0.02199 0.01909 2.07368 A25 2.17693 0.00080 0.00000 0.01650 0.01355 2.19047 A26 2.04392 -0.00004 0.00000 0.00050 -0.00002 2.04389 A27 2.04583 -0.00027 0.00001 -0.00002 -0.00055 2.04529 A28 2.19323 0.00035 -0.00001 0.00066 0.00012 2.19335 D1 0.02995 0.00064 0.00005 0.02702 0.02711 0.05706 D2 -3.12348 0.00039 0.00002 0.01386 0.01377 -3.10971 D3 -3.12214 0.00050 0.00005 0.02261 0.02280 -3.09934 D4 0.00762 0.00026 0.00002 0.00944 0.00947 0.01708 D5 -0.01157 -0.00029 -0.00002 -0.01117 -0.01103 -0.02260 D6 3.12224 -0.00079 -0.00005 -0.03095 -0.03086 3.09138 D7 3.14046 -0.00014 -0.00002 -0.00669 -0.00662 3.13384 D8 -0.00892 -0.00065 -0.00005 -0.02647 -0.02645 -0.03537 D9 -0.01534 -0.00030 -0.00002 -0.01112 -0.01131 -0.02665 D10 3.11142 -0.00069 -0.00007 -0.03288 -0.03318 3.07824 D11 3.13807 -0.00005 0.00001 0.00203 0.00201 3.14008 D12 -0.01835 -0.00044 -0.00004 -0.01974 -0.01986 -0.03821 D13 0.04069 -0.00118 0.00012 -0.03273 -0.03259 0.00810 D14 -3.12134 0.00114 -0.00013 0.02466 0.02452 -3.09683 D15 -3.11247 -0.00141 0.00010 -0.04547 -0.04537 3.12535 D16 0.00869 0.00091 -0.00016 0.01191 0.01174 0.02042 D17 -0.01818 -0.00045 -0.00004 -0.02143 -0.02159 -0.03978 D18 3.10023 -0.00069 -0.00006 -0.03101 -0.03141 3.06882 D19 3.13820 -0.00006 0.00001 0.00030 0.00026 3.13846 D20 -0.02657 -0.00030 -0.00001 -0.00929 -0.00956 -0.03613 D21 0.03497 0.00074 0.00007 0.03553 0.03568 0.07065 D22 -3.12685 0.00090 0.00010 0.04722 0.04727 -3.07958 D23 -3.08277 0.00086 0.00009 0.04406 0.04398 -3.03879 D24 0.03859 0.00102 0.00012 0.05575 0.05557 0.09417 D25 2.71844 0.00163 0.00075 0.24078 0.24158 2.96001 D26 -0.47897 0.00650 0.00033 0.37692 0.37707 -0.10190 D27 -0.44585 0.00149 0.00073 0.23244 0.23335 -0.21250 D28 2.63993 0.00636 0.00031 0.36858 0.36885 3.00878 D29 -0.01972 -0.00035 -0.00003 -0.01853 -0.01836 -0.03808 D30 3.12991 0.00016 0.00000 0.00188 0.00214 3.13204 D31 3.14082 -0.00041 -0.00006 -0.02861 -0.02883 3.11199 D32 0.00727 0.00010 -0.00004 -0.00820 -0.00833 -0.00107 D33 0.06267 0.00266 0.00029 0.14564 0.14583 0.20851 D34 -3.09956 0.00276 0.00032 0.15698 0.15740 -2.94217 D35 -2.29449 -0.00521 0.00046 -0.12913 -0.12859 -2.42308 D36 0.73635 0.00377 -0.00059 0.02136 0.02072 0.75707 D37 0.83944 -0.00570 0.00043 -0.14859 -0.14811 0.69133 D38 -2.41290 0.00329 -0.00062 0.00190 0.00120 -2.41171 Item Value Threshold Converged? Maximum Force 0.009300 0.000450 NO RMS Force 0.003123 0.000300 NO Maximum Displacement 0.618632 0.001800 NO RMS Displacement 0.116669 0.001200 NO Predicted change in Energy=-8.234628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045997 0.029849 -0.035167 2 6 0 -0.028608 -0.004575 1.367327 3 6 0 1.160744 0.006353 2.094246 4 6 0 2.357584 0.020391 1.375110 5 6 0 2.416768 -0.023221 -0.044019 6 6 0 1.164380 0.006804 -0.720568 7 7 0 1.105835 -0.021513 -2.190681 8 8 0 1.894725 -0.754452 -2.774180 9 8 0 0.286593 0.735342 -2.708446 10 8 0 3.550994 -0.078049 -0.710593 11 1 0 4.263705 -0.276549 -0.055686 12 7 0 3.622028 0.123927 2.083604 13 8 0 4.640356 -0.072335 1.394511 14 8 0 3.606919 0.305418 3.291781 15 1 0 1.157583 0.037866 3.171626 16 7 0 -1.300847 -0.021358 2.093099 17 8 0 -2.329974 -0.012881 1.420107 18 8 0 -1.247198 -0.002572 3.321608 19 1 0 -0.982283 0.059618 -0.570207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403025 0.000000 3 C 2.447688 1.393947 0.000000 4 C 2.786786 2.386335 1.396344 0.000000 5 C 2.463353 2.823493 2.480049 1.421032 0.000000 6 C 1.391157 2.404715 2.814816 2.411594 1.423762 7 N 2.444503 3.734524 4.285369 3.779352 2.515295 8 O 3.447277 4.627484 4.981879 4.246320 2.874197 9 O 2.784736 4.154366 4.935728 4.634176 3.494601 10 O 3.661447 4.139650 3.686128 2.405011 1.316737 11 H 4.320629 4.530219 3.785579 2.401801 1.864266 12 N 4.237034 3.722460 2.464114 1.453101 2.449711 13 O 4.900646 4.669535 3.550144 2.284738 2.648797 14 O 4.948568 4.125128 2.739946 2.305582 3.556968 15 H 3.425229 2.159710 1.077846 2.160504 3.453933 16 N 2.471192 1.464793 2.461748 3.728454 4.288116 17 O 2.708542 2.301986 3.555271 4.687892 4.967428 18 O 3.565372 2.303080 2.702718 4.096807 4.975190 19 H 1.078788 2.160475 3.419752 3.865295 3.440535 6 7 8 9 10 6 C 0.000000 7 N 1.471551 0.000000 8 O 2.308730 1.224752 0.000000 9 O 2.291928 1.229661 2.193147 0.000000 10 O 2.388143 2.858787 2.731143 3.912715 0.000000 11 H 3.182479 3.820391 3.637398 4.886561 0.988059 12 N 3.730567 4.962045 5.230028 5.870494 2.802387 13 O 4.069673 5.034782 5.038031 6.036709 2.370275 14 O 4.706816 6.034874 6.391465 6.871108 4.021091 15 H 3.892324 5.362885 6.043489 5.985010 4.562179 16 N 3.740971 4.913542 5.868519 5.113453 5.603951 17 O 4.097974 4.984240 5.999171 4.944817 6.255392 18 O 4.706908 5.993534 6.898959 6.265667 6.267933 19 H 2.152570 2.644381 3.714483 2.576570 4.537539 11 12 13 14 15 11 H 0.000000 12 N 2.269073 0.000000 13 O 1.512165 1.245134 0.000000 14 O 3.460577 1.221826 2.193245 0.000000 15 H 4.490256 2.695309 3.911521 2.466834 0.000000 16 N 5.970481 4.925028 5.982351 5.062588 2.685257 17 O 6.761959 5.990432 6.970631 6.233072 3.903005 18 O 6.469253 5.025736 6.195310 4.863970 2.409793 19 H 5.281867 5.314746 5.957482 6.003011 4.310546 16 17 18 19 16 N 0.000000 17 O 1.229672 0.000000 18 O 1.229823 2.188200 0.000000 19 H 2.683513 2.404762 3.901317 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905930 1.196658 0.013838 2 6 0 -1.568677 -0.038326 -0.049863 3 6 0 -0.880071 -1.250280 -0.040945 4 6 0 0.514748 -1.200778 0.001559 5 6 0 1.254095 0.012699 -0.011551 6 6 0 0.485149 1.210574 0.018711 7 7 0 1.145859 2.525458 0.020650 8 8 0 2.133024 2.663515 -0.691014 9 8 0 0.664550 3.365258 0.779032 10 8 0 2.570073 0.047427 -0.039696 11 1 0 2.880684 -0.868029 -0.243953 12 7 0 1.276121 -2.434172 0.104283 13 8 0 2.504416 -2.321791 -0.066077 14 8 0 0.674664 -3.486223 0.260159 15 1 0 -1.404794 -2.191736 -0.032122 16 7 0 -3.032620 -0.057094 -0.096092 17 8 0 -3.607525 1.029853 -0.084956 18 8 0 -3.580514 -1.158109 -0.102535 19 1 0 -1.466785 2.117685 0.044397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5703204 0.5148364 0.2762638 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1107.3709858730 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.73D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000270 0.000971 -0.003389 Ang= -0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.946563457 A.U. after 17 cycles NFock= 17 Conv=0.61D-08 -V/T= 2.0086 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 0.012646312 -0.000254503 0.004290016 2 6 0.005902971 -0.000701124 -0.000167736 3 6 -0.001511405 0.003289309 -0.012428593 4 6 -0.000183305 0.004396928 0.001504481 5 6 -0.005196209 -0.004478606 -0.005578898 6 6 -0.004708765 -0.002350742 0.006316831 7 7 0.007371510 0.007726823 0.000921225 8 8 -0.003499313 -0.001106110 -0.000526368 9 8 -0.002331443 -0.004012618 -0.001722459 10 8 -0.017335450 -0.001775279 -0.021979549 11 1 0.003176017 0.005830042 0.002723014 12 7 -0.019490769 -0.014933020 0.005178362 13 8 0.022630197 0.003584911 0.023351773 14 8 0.006797125 0.003699291 -0.004552173 15 1 0.000118101 -0.000551880 0.003067480 16 7 -0.001163665 0.005785637 0.000745789 17 8 0.000139534 -0.002003268 0.001338544 18 8 -0.001157899 -0.002234215 -0.000911294 19 1 -0.002203543 0.000088425 -0.001570445 ------------------------------------------------------------------- Cartesian Forces: Max 0.023351773 RMS 0.007707563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.058892481 RMS 0.012242120 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 2.48D-03 DEPred=-8.23D-03 R=-3.01D-01 Trust test=-3.01D-01 RLast= 7.17D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55589. Iteration 1 RMS(Cart)= 0.06491599 RMS(Int)= 0.00475914 Iteration 2 RMS(Cart)= 0.00529775 RMS(Int)= 0.00022527 Iteration 3 RMS(Cart)= 0.00005701 RMS(Int)= 0.00022031 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65133 -0.01070 -0.00548 0.00000 -0.00549 2.64585 R2 2.62891 -0.01169 -0.00087 0.00000 -0.00087 2.62804 R3 2.03861 0.00269 0.00345 0.00000 0.00345 2.04207 R4 2.63418 -0.01047 -0.00106 0.00000 -0.00106 2.63312 R5 2.76806 0.00246 0.01289 0.00000 0.01289 2.78095 R6 2.63871 -0.00208 -0.00277 0.00000 -0.00277 2.63594 R7 2.03683 0.00305 0.00441 0.00000 0.00441 2.04124 R8 2.68536 0.02710 -0.00013 0.00000 -0.00013 2.68523 R9 2.74596 0.01979 0.02703 0.00000 0.02703 2.77299 R10 2.69052 -0.00369 -0.00939 0.00000 -0.00938 2.68114 R11 2.48827 -0.00262 0.02171 0.00000 0.02171 2.50999 R12 2.78083 0.00121 0.01302 0.00000 0.01302 2.79385 R13 2.31445 -0.00134 -0.00099 0.00000 -0.00099 2.31346 R14 2.32372 -0.00019 -0.00260 0.00000 -0.00260 2.32112 R15 1.86716 0.00292 -0.01314 0.00000 -0.01314 1.85402 R16 2.35296 0.00502 -0.01103 0.00000 -0.01103 2.34193 R17 2.30892 -0.00404 0.00107 0.00000 0.00107 2.30998 R18 2.32374 -0.00086 -0.00304 0.00000 -0.00304 2.32070 R19 2.32403 -0.00099 -0.00291 0.00000 -0.00291 2.32112 A1 2.07294 0.00181 0.00206 0.00000 0.00207 2.07502 A2 2.10274 -0.00063 0.00299 0.00000 0.00298 2.10572 A3 2.10741 -0.00118 -0.00502 0.00000 -0.00502 2.10238 A4 2.13136 -0.00080 -0.00614 0.00000 -0.00612 2.12524 A5 2.07694 0.00024 0.00333 0.00000 0.00333 2.08027 A6 2.07461 0.00057 0.00293 0.00000 0.00293 2.07754 A7 2.05198 0.01187 0.00959 0.00000 0.00962 2.06160 A8 2.11646 -0.00576 -0.00403 0.00000 -0.00402 2.11244 A9 2.11415 -0.00607 -0.00528 0.00000 -0.00527 2.10888 A10 2.15282 -0.01540 -0.00990 0.00000 -0.00987 2.14294 A11 2.08915 -0.04349 -0.02287 0.00000 -0.02288 2.06627 A12 2.04077 0.05889 0.03289 0.00000 0.03288 2.07365 A13 2.02335 -0.00377 0.00560 0.00000 0.00563 2.02898 A14 2.14445 0.03132 0.01837 0.00000 0.01836 2.16282 A15 2.11535 -0.02757 -0.02405 0.00000 -0.02406 2.09129 A16 2.13124 0.00637 -0.00010 0.00000 -0.00007 2.13117 A17 2.04644 -0.00304 0.00098 0.00000 0.00098 2.04742 A18 2.10518 -0.00331 -0.00071 0.00000 -0.00070 2.10448 A19 2.05087 0.00068 -0.00103 0.00000 -0.00013 2.05074 A20 2.02118 0.00236 0.00600 0.00000 0.00690 2.02809 A21 2.21039 -0.00273 -0.00791 0.00000 -0.00701 2.20338 A22 1.86938 0.00050 0.01339 0.00000 0.01339 1.88277 A23 2.01595 0.04574 0.01903 0.00000 0.01976 2.03571 A24 2.07368 -0.01474 -0.01061 0.00000 -0.00988 2.06379 A25 2.19047 -0.03042 -0.00753 0.00000 -0.00680 2.18367 A26 2.04389 0.00082 0.00001 0.00000 0.00014 2.04404 A27 2.04529 0.00102 0.00030 0.00000 0.00043 2.04572 A28 2.19335 -0.00168 -0.00007 0.00000 0.00006 2.19342 D1 0.05706 -0.00047 -0.01507 0.00000 -0.01508 0.04198 D2 -3.10971 0.00000 -0.00766 0.00000 -0.00763 -3.11734 D3 -3.09934 -0.00009 -0.01267 0.00000 -0.01271 -3.11205 D4 0.01708 0.00038 -0.00526 0.00000 -0.00526 0.01182 D5 -0.02260 0.00019 0.00613 0.00000 0.00609 -0.01650 D6 3.09138 0.00083 0.01715 0.00000 0.01712 3.10850 D7 3.13384 -0.00020 0.00368 0.00000 0.00366 3.13750 D8 -0.03537 0.00045 0.01470 0.00000 0.01469 -0.02069 D9 -0.02665 0.00023 0.00629 0.00000 0.00633 -0.02032 D10 3.07824 0.00138 0.01844 0.00000 0.01850 3.09674 D11 3.14008 -0.00024 -0.00112 0.00000 -0.00111 3.13897 D12 -0.03821 0.00091 0.01104 0.00000 0.01106 -0.02715 D13 0.00810 0.00186 0.01812 0.00000 0.01812 0.02621 D14 -3.09683 -0.00252 -0.01363 0.00000 -0.01363 -3.11046 D15 3.12535 0.00230 0.02522 0.00000 0.02522 -3.13262 D16 0.02042 -0.00208 -0.00652 0.00000 -0.00652 0.01390 D17 -0.03978 0.00116 0.01200 0.00000 0.01203 -0.02774 D18 3.06882 0.00213 0.01746 0.00000 0.01754 3.08636 D19 3.13846 0.00000 -0.00015 0.00000 -0.00014 3.13833 D20 -0.03613 0.00097 0.00531 0.00000 0.00538 -0.03075 D21 0.07065 -0.00182 -0.01983 0.00000 -0.01986 0.05079 D22 -3.07958 -0.00386 -0.02628 0.00000 -0.02627 -3.10584 D23 -3.03879 -0.00101 -0.02445 0.00000 -0.02441 -3.06320 D24 0.09417 -0.00304 -0.03089 0.00000 -0.03082 0.06335 D25 2.96001 0.00068 -0.13429 0.00000 -0.13428 2.82574 D26 -0.10190 -0.00541 -0.20961 0.00000 -0.20959 -0.31149 D27 -0.21250 0.00035 -0.12972 0.00000 -0.12973 -0.34223 D28 3.00878 -0.00574 -0.20504 0.00000 -0.20505 2.80372 D29 -0.03808 0.00059 0.01021 0.00000 0.01015 -0.02792 D30 3.13204 -0.00008 -0.00119 0.00000 -0.00125 3.13079 D31 3.11199 0.00228 0.01603 0.00000 0.01607 3.12806 D32 -0.00107 0.00160 0.00463 0.00000 0.00466 0.00359 D33 0.20851 -0.00484 -0.08107 0.00000 -0.08104 0.12746 D34 -2.94217 -0.00684 -0.08749 0.00000 -0.08752 -3.02968 D35 -2.42308 0.00286 0.07148 0.00000 0.07150 -2.35158 D36 0.75707 -0.00509 -0.01152 0.00000 -0.01154 0.74553 D37 0.69133 0.00366 0.08233 0.00000 0.08236 0.77369 D38 -2.41171 -0.00429 -0.00067 0.00000 -0.00068 -2.41239 Item Value Threshold Converged? Maximum Force 0.058892 0.000450 NO RMS Force 0.012242 0.000300 NO Maximum Displacement 0.348493 0.001800 NO RMS Displacement 0.065251 0.001200 NO Predicted change in Energy=-3.547031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041570 0.026754 -0.035037 2 6 0 -0.025164 -0.003409 1.364664 3 6 0 1.167865 -0.001345 2.084524 4 6 0 2.366328 0.006935 1.370872 5 6 0 2.416498 -0.019854 -0.048952 6 6 0 1.167652 0.008496 -0.721685 7 7 0 1.108732 -0.002035 -2.198914 8 8 0 1.841525 -0.785868 -2.788285 9 8 0 0.286157 0.750630 -2.714226 10 8 0 3.544001 -0.052056 -0.750299 11 1 0 4.286895 -0.172074 -0.120798 12 7 0 3.624944 0.080417 2.121709 13 8 0 4.652994 -0.256750 1.517315 14 8 0 3.584476 0.459754 3.283048 15 1 0 1.166558 0.016687 3.164553 16 7 0 -1.301382 -0.015484 2.097310 17 8 0 -2.330941 -0.026763 1.427971 18 8 0 -1.244738 -0.008032 3.324262 19 1 0 -0.977523 0.052059 -0.574557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400122 0.000000 3 C 2.440505 1.393386 0.000000 4 C 2.788358 2.391522 1.394877 0.000000 5 C 2.458549 2.821399 2.472074 1.420963 0.000000 6 C 1.390696 2.403290 2.806226 2.411559 1.418798 7 N 2.450794 3.739627 4.283847 3.784838 2.516526 8 O 3.433187 4.619930 4.981322 4.266444 2.901951 9 O 2.794541 4.159668 4.936688 4.644160 3.497954 10 O 3.657065 4.149021 3.699300 2.426883 1.328227 11 H 4.333877 4.563869 3.823734 2.438381 1.877956 12 N 4.254146 3.728732 2.458720 1.467403 2.486397 13 O 4.952686 4.687500 3.540209 2.306474 2.740663 14 O 4.934104 4.113906 2.736618 2.312001 3.563204 15 H 3.420095 2.158752 1.080180 2.157970 3.448232 16 N 2.477058 1.471614 2.469321 3.739025 4.292912 17 O 2.717440 2.306764 3.559966 4.697737 4.971874 18 O 3.568433 2.308118 2.712499 4.105576 4.978289 19 H 1.080616 2.161166 3.417054 3.868858 3.435230 6 7 8 9 10 6 C 0.000000 7 N 1.478442 0.000000 8 O 2.314294 1.224229 0.000000 9 O 2.301743 1.228284 2.187574 0.000000 10 O 2.377292 2.833994 2.755048 3.887783 0.000000 11 H 3.181720 3.801078 3.670431 4.856249 0.981105 12 N 3.758769 5.000591 5.295194 5.914640 2.876202 13 O 4.151034 5.141696 5.169383 6.163605 2.532557 14 O 4.699207 6.032782 6.438209 6.850607 4.065892 15 H 3.886247 5.363812 6.044498 5.989477 4.580724 16 N 3.747457 4.926091 5.860068 5.124265 5.620316 17 O 4.106388 4.998626 5.980178 4.960982 6.265816 18 O 4.710582 6.003694 6.891537 6.275552 6.287767 19 H 2.150656 2.644603 3.680998 2.581293 4.526135 11 12 13 14 15 11 H 0.000000 12 N 2.351759 0.000000 13 O 1.680659 1.239298 0.000000 14 O 3.532529 1.222391 2.184701 0.000000 15 H 4.534938 2.671188 3.865669 2.461031 0.000000 16 N 6.014430 4.927320 5.987420 5.050093 2.689010 17 O 6.798202 5.997111 6.988293 6.218534 3.905139 18 O 6.518766 5.016749 6.173343 4.851993 2.416707 19 H 5.288688 5.334169 6.014484 5.988252 4.310369 16 17 18 19 16 N 0.000000 17 O 1.228061 0.000000 18 O 1.228282 2.185431 0.000000 19 H 2.692270 2.418279 3.908427 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888031 1.204245 0.010965 2 6 0 -1.559834 -0.022618 -0.050899 3 6 0 -0.873991 -1.235520 -0.047442 4 6 0 0.519848 -1.202529 -0.004961 5 6 0 1.260892 0.009885 0.001426 6 6 0 0.502572 1.208763 0.026461 7 7 0 1.176373 2.524546 0.048781 8 8 0 2.122824 2.687899 -0.710353 9 8 0 0.694538 3.367888 0.800639 10 8 0 2.587869 0.067511 0.002098 11 1 0 2.928943 -0.844107 -0.121145 12 7 0 1.245887 -2.475517 0.070160 13 8 0 2.446055 -2.449674 -0.237719 14 8 0 0.631588 -3.471970 0.422235 15 1 0 -1.405529 -2.175846 -0.054094 16 7 0 -3.030626 -0.033922 -0.098768 17 8 0 -3.598655 1.054815 -0.110147 18 8 0 -3.583527 -1.130548 -0.118486 19 1 0 -1.439117 2.133480 0.034591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5599127 0.5156567 0.2751075 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1103.7806110300 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.62D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000342 0.000683 0.001194 Ang= -0.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000059 -0.000348 0.004593 Ang= -0.53 deg. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.951621397 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0087 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 0.008669742 0.000278525 0.002003136 2 6 0.004039082 -0.000305959 0.000285149 3 6 -0.001862647 0.002925848 -0.008600970 4 6 0.000891052 0.001240943 0.002645121 5 6 0.002070552 -0.004870274 -0.005333957 6 6 -0.003230069 0.000830037 0.004135105 7 7 -0.000898515 -0.002085989 0.001878923 8 8 0.001138691 0.001173945 0.000591358 9 8 -0.000342142 0.000217991 0.000033419 10 8 -0.012799629 0.002091811 -0.006367852 11 1 0.004060119 -0.000206856 0.004862160 12 7 -0.017217010 0.000966949 0.002458688 13 8 0.012457064 0.000587464 0.003732583 14 8 0.003327398 -0.003340996 -0.002521888 15 1 0.000094595 -0.000028990 0.001536394 16 7 0.001990210 0.000626127 -0.001139661 17 8 -0.000667668 -0.000192824 -0.000015184 18 8 -0.000319894 -0.000425924 0.000417114 19 1 -0.001400931 0.000518172 -0.000599636 ------------------------------------------------------------------- Cartesian Forces: Max 0.017217010 RMS 0.004291100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014722638 RMS 0.003693198 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00575 0.00581 0.00624 0.00631 0.00810 Eigenvalues --- 0.02104 0.02177 0.02184 0.02296 0.02665 Eigenvalues --- 0.02788 0.02813 0.02816 0.02825 0.02935 Eigenvalues --- 0.11157 0.15584 0.15996 0.16005 0.22898 Eigenvalues --- 0.23537 0.24122 0.24972 0.24993 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25102 Eigenvalues --- 0.25508 0.30880 0.33430 0.33574 0.34150 Eigenvalues --- 0.34529 0.39831 0.48290 0.50310 0.53131 Eigenvalues --- 0.53845 0.55673 0.56111 0.57209 0.66495 Eigenvalues --- 0.91949 0.94668 0.94688 0.94735 0.94837 Eigenvalues --- 0.94999 RFO step: Lambda=-4.48396630D-03 EMin= 5.75017617D-03 Quartic linear search produced a step of 0.00611. Iteration 1 RMS(Cart)= 0.06971399 RMS(Int)= 0.00611646 Iteration 2 RMS(Cart)= 0.00676345 RMS(Int)= 0.00020819 Iteration 3 RMS(Cart)= 0.00008549 RMS(Int)= 0.00019503 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64585 -0.00605 0.00003 -0.00917 -0.00915 2.63669 R2 2.62804 -0.00815 0.00000 -0.01335 -0.01334 2.61469 R3 2.04207 0.00152 -0.00002 0.00309 0.00308 2.04515 R4 2.63312 -0.00763 0.00001 -0.01263 -0.01264 2.62048 R5 2.78095 -0.00124 -0.00006 -0.00723 -0.00729 2.77366 R6 2.63594 -0.00402 0.00001 -0.00561 -0.00560 2.63034 R7 2.04124 0.00154 -0.00002 0.00279 0.00277 2.04402 R8 2.68523 0.00475 0.00000 0.00763 0.00764 2.69287 R9 2.77299 0.00056 -0.00013 -0.00728 -0.00742 2.76558 R10 2.68114 -0.00395 0.00005 -0.00366 -0.00360 2.67754 R11 2.50999 -0.00667 -0.00011 -0.01790 -0.01800 2.49198 R12 2.79385 -0.00249 -0.00006 -0.01091 -0.01097 2.78288 R13 2.31346 -0.00036 0.00000 -0.00026 -0.00025 2.31320 R14 2.32112 0.00035 0.00001 0.00088 0.00089 2.32201 R15 1.85402 0.00622 0.00006 0.01425 0.01432 1.86834 R16 2.34193 0.00835 0.00005 0.01103 0.01109 2.35302 R17 2.30998 -0.00354 -0.00001 -0.00368 -0.00368 2.30630 R18 2.32070 0.00057 0.00001 0.00142 0.00144 2.32214 R19 2.32112 0.00040 0.00001 0.00122 0.00123 2.32235 A1 2.07502 0.00066 -0.00001 -0.00133 -0.00135 2.07366 A2 2.10572 -0.00051 -0.00001 -0.00152 -0.00153 2.10419 A3 2.10238 -0.00015 0.00002 0.00289 0.00292 2.10530 A4 2.12524 -0.00011 0.00003 -0.00183 -0.00182 2.12342 A5 2.08027 -0.00012 -0.00002 0.00020 0.00019 2.08046 A6 2.07754 0.00024 -0.00001 0.00160 0.00159 2.07913 A7 2.06160 0.00320 -0.00005 0.00911 0.00906 2.07066 A8 2.11244 -0.00150 0.00002 -0.00420 -0.00418 2.10826 A9 2.10888 -0.00170 0.00003 -0.00487 -0.00484 2.10404 A10 2.14294 -0.00393 0.00005 -0.00806 -0.00800 2.13495 A11 2.06627 -0.01080 0.00011 -0.03132 -0.03122 2.03505 A12 2.07365 0.01472 -0.00016 0.03928 0.03910 2.11275 A13 2.02898 -0.00198 -0.00003 -0.00595 -0.00600 2.02298 A14 2.16282 0.00737 -0.00009 0.01815 0.01799 2.18080 A15 2.09129 -0.00540 0.00012 -0.01244 -0.01238 2.07891 A16 2.13117 0.00217 0.00000 0.00778 0.00779 2.13896 A17 2.04742 -0.00047 0.00000 -0.00211 -0.00213 2.04529 A18 2.10448 -0.00169 0.00000 -0.00573 -0.00573 2.09875 A19 2.05074 -0.00066 0.00001 -0.00268 -0.00274 2.04800 A20 2.02809 0.00014 -0.00002 -0.00231 -0.00240 2.02569 A21 2.20338 0.00059 0.00004 0.00584 0.00581 2.20919 A22 1.88277 -0.00200 -0.00007 -0.01473 -0.01480 1.86797 A23 2.03571 0.01282 -0.00009 0.03817 0.03788 2.07359 A24 2.06379 -0.00238 0.00006 -0.00500 -0.00514 2.05865 A25 2.18367 -0.01044 0.00004 -0.03333 -0.03349 2.15018 A26 2.04404 0.00028 0.00000 0.00106 0.00006 2.04410 A27 2.04572 0.00026 0.00000 0.00088 -0.00011 2.04560 A28 2.19342 -0.00054 0.00000 -0.00156 -0.00255 2.19086 D1 0.04198 0.00013 0.00007 0.00749 0.00756 0.04954 D2 -3.11734 0.00017 0.00004 0.00536 0.00542 -3.11192 D3 -3.11205 0.00024 0.00006 0.01095 0.01098 -3.10107 D4 0.01182 0.00028 0.00003 0.00883 0.00884 0.02066 D5 -0.01650 -0.00004 -0.00003 -0.00221 -0.00228 -0.01879 D6 3.10850 -0.00008 -0.00008 -0.00641 -0.00657 3.10193 D7 3.13750 -0.00015 -0.00002 -0.00563 -0.00567 3.13183 D8 -0.02069 -0.00018 -0.00007 -0.00984 -0.00995 -0.03064 D9 -0.02032 -0.00013 -0.00003 -0.00747 -0.00748 -0.02780 D10 3.09674 0.00011 -0.00009 -0.00538 -0.00546 3.09129 D11 3.13897 -0.00016 0.00001 -0.00534 -0.00532 3.13365 D12 -0.02715 0.00007 -0.00005 -0.00325 -0.00330 -0.03045 D13 0.02621 0.00018 -0.00009 0.02718 0.02705 0.05326 D14 -3.11046 -0.00046 0.00007 -0.05128 -0.05119 3.12154 D15 -3.13262 0.00021 -0.00012 0.02508 0.02493 -3.10769 D16 0.01390 -0.00042 0.00003 -0.05338 -0.05331 -0.03941 D17 -0.02774 0.00020 -0.00006 0.00240 0.00230 -0.02544 D18 3.08636 0.00032 -0.00008 -0.00169 -0.00173 3.08463 D19 3.13833 -0.00003 0.00000 0.00031 0.00027 3.13860 D20 -0.03075 0.00009 -0.00003 -0.00378 -0.00375 -0.03451 D21 0.05079 -0.00023 0.00010 0.00226 0.00237 0.05316 D22 -3.10584 -0.00106 0.00013 -0.01689 -0.01692 -3.12277 D23 -3.06320 0.00004 0.00012 0.00743 0.00766 -3.05554 D24 0.06335 -0.00080 0.00015 -0.01172 -0.01163 0.05172 D25 2.82574 0.00116 0.00066 0.18273 0.18342 3.00916 D26 -0.31149 0.00207 0.00102 0.21858 0.21962 -0.09187 D27 -0.34223 0.00099 0.00063 0.17810 0.17871 -0.16352 D28 2.80372 0.00190 0.00100 0.21394 0.21491 3.01864 D29 -0.02792 0.00004 -0.00005 -0.00262 -0.00263 -0.03055 D30 3.13079 0.00007 0.00001 0.00169 0.00174 3.13253 D31 3.12806 0.00073 -0.00008 0.01542 0.01519 -3.13993 D32 0.00359 0.00075 -0.00002 0.01973 0.01956 0.02315 D33 0.12746 -0.00009 0.00040 0.02487 0.02532 0.15278 D34 -3.02968 -0.00092 0.00043 0.00514 0.00552 -3.02416 D35 -2.35158 -0.00165 -0.00035 -0.09201 -0.09237 -2.44395 D36 0.74553 -0.00009 0.00006 -0.07256 -0.07251 0.67302 D37 0.77369 -0.00164 -0.00040 -0.09602 -0.09641 0.67728 D38 -2.41239 -0.00009 0.00000 -0.07657 -0.07656 -2.48894 Item Value Threshold Converged? Maximum Force 0.014723 0.000450 NO RMS Force 0.003693 0.000300 NO Maximum Displacement 0.398622 0.001800 NO RMS Displacement 0.072338 0.001200 NO Predicted change in Energy=-2.707131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036151 0.041242 -0.036800 2 6 0 -0.012617 0.020293 1.358123 3 6 0 1.179731 0.020166 2.066104 4 6 0 2.377043 0.007628 1.356379 5 6 0 2.418430 -0.035666 -0.067368 6 6 0 1.163778 0.002312 -0.724625 7 7 0 1.095616 -0.025825 -2.195415 8 8 0 1.887200 -0.752976 -2.781122 9 8 0 0.223019 0.670453 -2.708848 10 8 0 3.520714 -0.069698 -0.790407 11 1 0 4.273860 -0.203186 -0.163952 12 7 0 3.607324 0.082511 2.145413 13 8 0 4.700304 -0.069184 1.568508 14 8 0 3.505046 0.248812 3.350139 15 1 0 1.181761 0.050513 3.147323 16 7 0 -1.281495 0.023267 2.095853 17 8 0 -2.315204 -0.013791 1.432470 18 8 0 -1.218311 -0.017538 3.322483 19 1 0 -0.976741 0.078730 -0.570782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395279 0.000000 3 C 2.429201 1.386698 0.000000 4 C 2.786680 2.389695 1.391914 0.000000 5 C 2.455976 2.818714 2.467630 1.425006 0.000000 6 C 1.383636 2.392084 2.790832 2.408863 1.416891 7 N 2.438239 3.722625 4.262597 3.776032 2.505697 8 O 3.444034 4.619589 4.959220 4.235254 2.856781 9 O 2.757339 4.125347 4.913079 4.648142 3.506544 10 O 3.637515 4.136267 3.694311 2.433650 1.318701 11 H 4.318808 4.554178 3.820559 2.440033 1.865478 12 N 4.247195 3.705087 2.429688 1.463479 2.514723 13 O 5.002320 4.718463 3.556687 2.334189 2.807875 14 O 4.904540 4.048988 2.666104 2.303397 3.597362 15 H 3.409111 2.151439 1.081646 2.153606 3.445434 16 N 2.469700 1.467756 2.461408 3.732556 4.286309 17 O 2.712170 2.304039 3.552072 4.692913 4.965610 18 O 3.561705 2.305177 2.707493 4.097899 4.971651 19 H 1.082244 2.157226 3.406901 3.868705 3.434196 6 7 8 9 10 6 C 0.000000 7 N 1.472637 0.000000 8 O 2.307158 1.224095 0.000000 9 O 2.295339 1.228756 2.191089 0.000000 10 O 2.358953 2.803047 2.664241 3.886261 0.000000 11 H 3.166890 3.776179 3.584409 4.863029 0.988683 12 N 3.770208 5.016293 5.284658 5.946683 2.941038 13 O 4.215517 5.211791 5.224978 6.236098 2.637406 14 O 4.705953 6.052598 6.419763 6.903680 4.152808 15 H 3.872290 5.343978 6.024094 5.966427 4.581579 16 N 3.732948 4.905920 5.867544 5.076177 5.603602 17 O 4.093486 4.979496 5.996745 4.905230 6.245177 18 O 4.696150 5.983438 6.887603 6.239209 6.275105 19 H 2.147401 2.635342 3.712075 2.522080 4.505260 11 12 13 14 15 11 H 0.000000 12 N 2.420549 0.000000 13 O 1.789198 1.245165 0.000000 14 O 3.625495 1.220443 2.168864 0.000000 15 H 4.537618 2.624539 3.858384 2.340536 0.000000 16 N 6.001664 4.889429 6.005711 4.953290 2.678426 17 O 6.782344 5.966062 7.017045 6.133655 3.895333 18 O 6.507968 4.968125 6.173257 4.730942 2.407418 19 H 5.273879 5.328357 6.068549 5.957262 4.299330 16 17 18 19 16 N 0.000000 17 O 1.228822 0.000000 18 O 1.228934 2.185255 0.000000 19 H 2.684567 2.411029 3.901941 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814512 1.251544 0.025763 2 6 0 -1.542443 0.062283 -0.024999 3 6 0 -0.916437 -1.175066 -0.021086 4 6 0 0.474607 -1.218913 0.001197 5 6 0 1.274393 -0.039571 -0.010584 6 6 0 0.567660 1.188069 0.021230 7 7 0 1.299888 2.465760 0.023842 8 8 0 2.300250 2.541908 -0.677503 9 8 0 0.821611 3.360686 0.716807 10 8 0 2.592962 -0.020967 -0.011043 11 1 0 2.895593 -0.952496 -0.145811 12 7 0 1.087230 -2.545720 0.078953 13 8 0 2.322538 -2.644285 -0.042442 14 8 0 0.350460 -3.508773 0.217447 15 1 0 -1.495519 -2.088617 -0.014127 16 7 0 -3.008639 0.121011 -0.058610 17 8 0 -3.523807 1.235931 -0.098083 18 8 0 -3.612339 -0.947364 -0.124932 19 1 0 -1.322437 2.206596 0.059520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5584886 0.5222608 0.2748586 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1105.1759233963 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.54D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999622 0.000901 0.001744 0.027422 Ang= 3.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.952605316 A.U. after 17 cycles NFock= 17 Conv=0.50D-08 -V/T= 2.0086 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 0.002350736 0.000444700 0.001264471 2 6 0.001419817 0.003075201 0.000254390 3 6 -0.002888425 0.001491930 -0.003430229 4 6 0.002238400 0.002192129 -0.000500353 5 6 -0.005038655 -0.000770015 0.001608431 6 6 -0.001904434 -0.000641282 0.001500018 7 7 0.000635829 0.000212419 0.001663727 8 8 -0.001097539 0.000386085 -0.002160885 9 8 -0.000317147 -0.000887738 -0.001776852 10 8 0.005641201 -0.002752537 0.003782639 11 1 0.002148723 0.004516489 0.000620636 12 7 -0.001260781 -0.007394982 0.002726824 13 8 -0.001544643 0.001004268 -0.007605289 14 8 0.000496527 0.002295520 0.001733528 15 1 0.000298547 -0.000315178 0.000067321 16 7 -0.000242069 -0.010943724 0.000453578 17 8 -0.000374669 0.003967182 0.000114144 18 8 -0.000441990 0.003926396 0.000112639 19 1 -0.000119428 0.000193137 -0.000428737 ------------------------------------------------------------------- Cartesian Forces: Max 0.010943724 RMS 0.002852989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012342760 RMS 0.003297159 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -9.84D-04 DEPred=-2.71D-03 R= 3.63D-01 Trust test= 3.63D-01 RLast= 4.54D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00488 0.00582 0.00638 0.00677 0.01177 Eigenvalues --- 0.02104 0.02176 0.02185 0.02508 0.02632 Eigenvalues --- 0.02773 0.02810 0.02816 0.02825 0.02966 Eigenvalues --- 0.10911 0.15788 0.15995 0.16016 0.23007 Eigenvalues --- 0.23499 0.23747 0.24908 0.24993 0.24996 Eigenvalues --- 0.24998 0.25000 0.25000 0.25052 0.25251 Eigenvalues --- 0.25780 0.31044 0.33423 0.33537 0.34071 Eigenvalues --- 0.34516 0.43249 0.49062 0.50289 0.52086 Eigenvalues --- 0.53840 0.55328 0.55915 0.56214 0.86111 Eigenvalues --- 0.91288 0.94644 0.94673 0.94729 0.94824 Eigenvalues --- 0.95580 RFO step: Lambda=-4.09573067D-03 EMin= 4.87521347D-03 Quartic linear search produced a step of -0.35856. Iteration 1 RMS(Cart)= 0.07478265 RMS(Int)= 0.00927093 Iteration 2 RMS(Cart)= 0.00944258 RMS(Int)= 0.00518198 Iteration 3 RMS(Cart)= 0.00015147 RMS(Int)= 0.00518058 Iteration 4 RMS(Cart)= 0.00000354 RMS(Int)= 0.00518058 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00518058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63669 0.00021 0.00328 -0.01394 -0.01066 2.62604 R2 2.61469 -0.00048 0.00478 -0.01771 -0.01293 2.60176 R3 2.04515 0.00032 -0.00110 0.00613 0.00502 2.05017 R4 2.62048 -0.00154 0.00453 -0.01806 -0.01352 2.60696 R5 2.77366 0.00125 0.00261 -0.00047 0.00215 2.77581 R6 2.63034 -0.00031 0.00201 -0.00867 -0.00666 2.62368 R7 2.04402 0.00006 -0.00099 0.00579 0.00480 2.04881 R8 2.69287 -0.00631 -0.00274 0.00406 0.00132 2.69419 R9 2.76558 -0.00385 0.00266 -0.00133 0.00133 2.76691 R10 2.67754 0.00117 0.00129 -0.00776 -0.00647 2.67106 R11 2.49198 0.00405 0.00645 -0.00754 -0.00109 2.49090 R12 2.78288 0.00231 0.00393 -0.00329 0.00064 2.78352 R13 2.31320 0.00009 0.00009 -0.00081 -0.00072 2.31248 R14 2.32201 0.00047 -0.00032 0.00009 -0.00023 2.32179 R15 1.86834 0.00142 -0.00513 0.01316 0.00803 1.87637 R16 2.35302 0.00205 -0.00398 0.00989 0.00592 2.35894 R17 2.30630 0.00198 0.00132 -0.00302 -0.00170 2.30460 R18 2.32214 0.00013 -0.00052 0.00036 -0.00016 2.32198 R19 2.32235 -0.00004 -0.00044 0.00006 -0.00039 2.32196 A1 2.07366 0.00129 0.00049 0.00340 0.00387 2.07753 A2 2.10419 -0.00033 0.00055 -0.00132 -0.00078 2.10341 A3 2.10530 -0.00097 -0.00105 -0.00201 -0.00306 2.10224 A4 2.12342 -0.00078 0.00065 -0.00676 -0.00611 2.11731 A5 2.08046 0.00030 -0.00007 0.00245 0.00237 2.08283 A6 2.07913 0.00049 -0.00057 0.00443 0.00385 2.08298 A7 2.07066 -0.00085 -0.00325 0.01439 0.01111 2.08177 A8 2.10826 0.00075 0.00150 -0.00516 -0.00372 2.10455 A9 2.10404 0.00011 0.00174 -0.00886 -0.00718 2.09686 A10 2.13495 0.00185 0.00287 -0.01185 -0.00902 2.12593 A11 2.03505 0.01052 0.01120 -0.02876 -0.01763 2.01742 A12 2.11275 -0.01234 -0.01402 0.04109 0.02701 2.13976 A13 2.02298 0.00090 0.00215 -0.00315 -0.00111 2.02187 A14 2.18080 -0.00963 -0.00645 0.01160 0.00503 2.18583 A15 2.07891 0.00871 0.00444 -0.00953 -0.00521 2.07370 A16 2.13896 -0.00237 -0.00279 0.00488 0.00206 2.14102 A17 2.04529 -0.00063 0.00076 -0.00390 -0.00316 2.04213 A18 2.09875 0.00300 0.00205 -0.00078 0.00125 2.10000 A19 2.04800 0.00236 0.00098 0.00170 0.00253 2.05053 A20 2.02569 0.00088 0.00086 0.00235 0.00305 2.02874 A21 2.20919 -0.00326 -0.00208 -0.00467 -0.00691 2.20228 A22 1.86797 0.00180 0.00531 -0.00642 -0.00111 1.86686 A23 2.07359 -0.01176 -0.01358 0.03575 0.01469 2.08828 A24 2.05865 0.00666 0.00184 0.00570 0.00007 2.05871 A25 2.15018 0.00525 0.01201 -0.03347 -0.02908 2.12110 A26 2.04410 0.00036 -0.00002 0.01068 -0.01482 2.02928 A27 2.04560 0.00072 0.00004 0.01147 -0.01396 2.03164 A28 2.19086 -0.00050 0.00092 0.00507 -0.02120 2.16966 D1 0.04954 -0.00030 -0.00271 -0.00267 -0.00539 0.04415 D2 -3.11192 -0.00005 -0.00194 0.00417 0.00216 -3.10976 D3 -3.10107 -0.00011 -0.00394 0.00500 0.00109 -3.09998 D4 0.02066 0.00015 -0.00317 0.01184 0.00864 0.02930 D5 -0.01879 -0.00020 0.00082 -0.00570 -0.00486 -0.02364 D6 3.10193 0.00031 0.00235 0.00473 0.00710 3.10903 D7 3.13183 -0.00041 0.00203 -0.01338 -0.01134 3.12048 D8 -0.03064 0.00011 0.00357 -0.00295 0.00061 -0.03003 D9 -0.02780 0.00011 0.00268 -0.00200 0.00059 -0.02720 D10 3.09129 0.00071 0.00196 0.01628 0.01814 3.10943 D11 3.13365 -0.00014 0.00191 -0.00881 -0.00694 3.12670 D12 -0.03045 0.00047 0.00118 0.00947 0.01061 -0.01985 D13 0.05326 -0.00424 -0.00970 -0.20663 -0.21208 -0.15882 D14 3.12154 0.00395 0.01835 0.17446 0.18856 -2.97308 D15 -3.10769 -0.00401 -0.00894 -0.20010 -0.20479 2.97070 D16 -0.03941 0.00418 0.01911 0.18099 0.19585 0.15644 D17 -0.02544 0.00056 -0.00082 0.01543 0.01466 -0.01079 D18 3.08463 0.00130 0.00062 0.03327 0.03363 3.11826 D19 3.13860 -0.00005 -0.00010 -0.00285 -0.00286 3.13574 D20 -0.03451 0.00069 0.00135 0.01499 0.01611 -0.01840 D21 0.05316 -0.00095 -0.00085 -0.02275 -0.02355 0.02961 D22 -3.12277 -0.00133 0.00607 -0.06046 -0.05433 3.10608 D23 -3.05554 -0.00214 -0.00275 -0.04009 -0.04301 -3.09855 D24 0.05172 -0.00252 0.00417 -0.07780 -0.07379 -0.02207 D25 3.00916 0.00166 -0.06577 0.23857 0.17211 -3.10192 D26 -0.09187 -0.00249 -0.07875 0.02685 -0.05135 -0.14321 D27 -0.16352 0.00266 -0.06408 0.25517 0.19053 0.02701 D28 3.01864 -0.00149 -0.07706 0.04345 -0.03292 2.98572 D29 -0.03055 0.00081 0.00094 0.01741 0.01839 -0.01217 D30 3.13253 0.00032 -0.00062 0.00670 0.00610 3.13863 D31 -3.13993 0.00154 -0.00545 0.05236 0.04687 -3.09306 D32 0.02315 0.00105 -0.00701 0.04165 0.03458 0.05773 D33 0.15278 -0.00395 -0.00908 -0.09567 -0.10478 0.04801 D34 -3.02416 -0.00450 -0.00198 -0.13436 -0.13631 3.12271 D35 -2.44395 0.00008 0.03312 -0.07876 -0.04563 -2.48958 D36 0.67302 -0.00102 0.02600 -0.10444 -0.07842 0.59460 D37 0.67728 0.00052 0.03457 -0.06851 -0.03396 0.64332 D38 -2.48894 -0.00058 0.02745 -0.09418 -0.06675 -2.55569 Item Value Threshold Converged? Maximum Force 0.012343 0.000450 NO RMS Force 0.003297 0.000300 NO Maximum Displacement 0.324060 0.001800 NO RMS Displacement 0.077157 0.001200 NO Predicted change in Energy=-3.119345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028420 0.002094 -0.035459 2 6 0 -0.005846 -0.024214 1.353747 3 6 0 1.184202 -0.027601 2.051535 4 6 0 2.382437 -0.037185 1.350271 5 6 0 2.418917 -0.056718 -0.074833 6 6 0 1.163568 -0.027980 -0.723801 7 7 0 1.086378 -0.040979 -2.194697 8 8 0 1.905449 -0.721796 -2.797264 9 8 0 0.158499 0.589695 -2.695536 10 8 0 3.513927 -0.028520 -0.808054 11 1 0 4.283206 -0.037614 -0.180329 12 7 0 3.595252 -0.009343 2.170113 13 8 0 4.713763 0.027244 1.617086 14 8 0 3.470521 0.173097 3.369463 15 1 0 1.187968 -0.018226 3.135673 16 7 0 -1.274483 -0.033139 2.094103 17 8 0 -2.291864 0.157694 1.432045 18 8 0 -1.198813 0.128230 3.309838 19 1 0 -0.971354 0.043324 -0.570427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389638 0.000000 3 C 2.413893 1.379542 0.000000 4 C 2.781011 2.388320 1.388390 0.000000 5 C 2.448360 2.814493 2.459026 1.425705 0.000000 6 C 1.376791 2.384062 2.775413 2.405723 1.413467 7 N 2.430420 3.712774 4.247380 3.774465 2.503944 8 O 3.448396 4.622830 4.951056 4.230633 2.849142 9 O 2.730609 4.098852 4.895692 4.659124 3.520714 10 O 3.625750 4.130642 3.688477 2.436947 1.318125 11 H 4.314242 4.555166 3.819050 2.440422 1.867369 12 N 4.242131 3.692504 2.414033 1.464185 2.534914 13 O 5.021935 4.727230 3.556620 2.347429 2.852360 14 O 4.885216 4.023329 2.646596 2.303320 3.608582 15 H 3.396482 2.144875 1.084185 2.148202 3.438613 16 N 2.467579 1.468893 2.459060 3.731804 4.283228 17 O 2.702029 2.294581 3.535695 4.679076 4.950567 18 O 3.546370 2.296236 2.699328 4.085659 4.957637 19 H 1.084903 2.153883 3.395017 3.865679 3.427763 6 7 8 9 10 6 C 0.000000 7 N 1.472977 0.000000 8 O 2.308899 1.223714 0.000000 9 O 2.297700 1.228637 2.186823 0.000000 10 O 2.351869 2.795698 2.650432 3.899189 0.000000 11 H 3.166638 3.778545 3.601414 4.871652 0.992931 12 N 3.779970 5.034582 5.295078 5.987041 2.979338 13 O 4.252845 5.262344 5.285279 6.298054 2.706292 14 O 4.702902 6.057215 6.424859 6.922952 4.182605 15 H 3.859563 5.331386 6.017435 5.952509 4.578555 16 N 3.726218 4.895665 5.874665 5.038055 5.599232 17 O 4.077028 4.960368 6.023122 4.819526 6.225747 18 O 4.677124 5.962435 6.903309 6.174120 6.260312 19 H 2.141611 2.622903 3.717554 2.468031 4.492145 11 12 13 14 15 11 H 0.000000 12 N 2.449215 0.000000 13 O 1.849402 1.248296 0.000000 14 O 3.647722 1.219543 2.153543 0.000000 15 H 4.536159 2.593724 3.839193 2.302458 0.000000 16 N 6.005079 4.870387 6.007519 4.917738 2.673716 17 O 6.772699 5.935553 7.009284 6.079384 3.878470 18 O 6.500869 4.929600 6.150947 4.669930 2.397604 19 H 5.269642 5.326089 6.091471 5.938841 4.289713 16 17 18 19 16 N 0.000000 17 O 1.228740 0.000000 18 O 1.228730 2.172955 0.000000 19 H 2.682807 2.401400 3.887853 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778905 1.263946 -0.026221 2 6 0 -1.528216 0.095335 -0.089261 3 6 0 -0.924349 -1.144979 -0.079165 4 6 0 0.461087 -1.225293 -0.037412 5 6 0 1.281118 -0.059193 -0.017615 6 6 0 0.594949 1.176490 -0.005460 7 7 0 1.345520 2.443654 0.019019 8 8 0 2.386023 2.496276 -0.622902 9 8 0 0.827230 3.370116 0.637560 10 8 0 2.596955 -0.055978 0.059955 11 1 0 2.889771 -1.004738 0.054830 12 7 0 1.015155 -2.580045 0.001223 13 8 0 2.250471 -2.739901 0.082966 14 8 0 0.240582 -3.510534 0.147894 15 1 0 -1.521756 -2.049509 -0.098852 16 7 0 -2.993172 0.182266 -0.152468 17 8 0 -3.480193 1.295763 0.028464 18 8 0 -3.609305 -0.872769 -0.021863 19 1 0 -1.268745 2.231505 0.003817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5562707 0.5278137 0.2748971 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1106.1254210728 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.42D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.000277 0.001280 0.010563 Ang= 1.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.944104983 A.U. after 17 cycles NFock= 17 Conv=0.61D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006248469 -0.001749149 -0.001340472 2 6 -0.000357303 -0.011741456 -0.000562124 3 6 -0.001875575 -0.003378018 0.004910714 4 6 0.002109724 -0.005603827 -0.000792565 5 6 -0.001482543 0.001367958 0.003858002 6 6 0.001019798 0.000915321 -0.003143163 7 7 -0.002637884 -0.002925147 0.000748949 8 8 0.001098215 0.000693980 -0.001764854 9 8 0.000203998 0.001181607 -0.001373656 10 8 0.012370341 -0.001443042 0.008822540 11 1 -0.000733335 0.000810915 -0.001733696 12 7 0.008780561 0.028038056 -0.000968819 13 8 -0.006709433 -0.010641177 -0.014503163 14 8 -0.004169994 -0.009957126 0.006927600 15 1 0.000255649 -0.000548518 -0.001702873 16 7 0.004004342 0.050998938 -0.001295896 17 8 -0.006509338 -0.017863651 -0.003237210 18 8 -0.000677933 -0.017986580 0.006767312 19 1 0.001559178 -0.000169083 0.000383373 ------------------------------------------------------------------- Cartesian Forces: Max 0.050998938 RMS 0.009654824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.025895648 RMS 0.007522790 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 7 DE= 8.50D-03 DEPred=-3.12D-03 R=-2.73D+00 Trust test=-2.73D+00 RLast= 5.43D-01 DXMaxT set to 6.31D-02 ITU= -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81119. Iteration 1 RMS(Cart)= 0.06293297 RMS(Int)= 0.00523051 Iteration 2 RMS(Cart)= 0.00585214 RMS(Int)= 0.00078597 Iteration 3 RMS(Cart)= 0.00004080 RMS(Int)= 0.00078524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62604 0.00596 0.00865 0.00000 0.00865 2.63468 R2 2.60176 0.00675 0.01049 0.00000 0.01049 2.61225 R3 2.05017 -0.00155 -0.00408 0.00000 -0.00408 2.04609 R4 2.60696 0.00507 0.01097 0.00000 0.01097 2.61793 R5 2.77581 0.00378 -0.00174 0.00000 -0.00174 2.77406 R6 2.62368 0.00370 0.00540 0.00000 0.00540 2.62908 R7 2.04881 -0.00171 -0.00389 0.00000 -0.00389 2.04492 R8 2.69419 -0.01032 -0.00107 0.00000 -0.00107 2.69312 R9 2.76691 -0.00638 -0.00108 0.00000 -0.00108 2.76583 R10 2.67106 0.00485 0.00525 0.00000 0.00525 2.67632 R11 2.49090 0.00571 0.00088 0.00000 0.00088 2.49178 R12 2.78352 0.00247 -0.00052 0.00000 -0.00052 2.78300 R13 2.31248 0.00122 0.00058 0.00000 0.00058 2.31307 R14 2.32179 0.00101 0.00018 0.00000 0.00018 2.32197 R15 1.87637 -0.00167 -0.00651 0.00000 -0.00651 1.86986 R16 2.35894 0.00010 -0.00480 0.00000 -0.00480 2.35414 R17 2.30460 0.00575 0.00138 0.00000 0.00138 2.30598 R18 2.32198 0.00436 0.00013 0.00000 0.00013 2.32211 R19 2.32196 0.00429 0.00031 0.00000 0.00031 2.32228 A1 2.07753 0.00027 -0.00314 0.00000 -0.00314 2.07439 A2 2.10341 0.00031 0.00063 0.00000 0.00063 2.10404 A3 2.10224 -0.00058 0.00249 0.00000 0.00249 2.10472 A4 2.11731 -0.00050 0.00496 0.00000 0.00496 2.12227 A5 2.08283 0.00037 -0.00192 0.00000 -0.00192 2.08091 A6 2.08298 0.00013 -0.00312 0.00000 -0.00312 2.07986 A7 2.08177 -0.00383 -0.00901 0.00000 -0.00901 2.07276 A8 2.10455 0.00219 0.00302 0.00000 0.00302 2.10757 A9 2.09686 0.00164 0.00583 0.00000 0.00583 2.10269 A10 2.12593 0.00565 0.00731 0.00000 0.00732 2.13325 A11 2.01742 0.02025 0.01430 0.00000 0.01431 2.03173 A12 2.13976 -0.02590 -0.02191 0.00000 -0.02190 2.11786 A13 2.02187 0.00199 0.00090 0.00000 0.00091 2.02279 A14 2.18583 -0.01549 -0.00408 0.00000 -0.00406 2.18177 A15 2.07370 0.01354 0.00422 0.00000 0.00424 2.07794 A16 2.14102 -0.00353 -0.00167 0.00000 -0.00167 2.13935 A17 2.04213 0.00066 0.00256 0.00000 0.00256 2.04470 A18 2.10000 0.00287 -0.00102 0.00000 -0.00101 2.09899 A19 2.05053 0.00125 -0.00205 0.00000 -0.00203 2.04851 A20 2.02874 0.00062 -0.00248 0.00000 -0.00245 2.02629 A21 2.20228 -0.00172 0.00560 0.00000 0.00563 2.20791 A22 1.86686 0.00169 0.00090 0.00000 0.00090 1.86776 A23 2.08828 -0.02218 -0.01191 0.00000 -0.01076 2.07752 A24 2.05871 0.00922 -0.00005 0.00000 0.00110 2.05981 A25 2.12110 0.01592 0.02359 0.00000 0.02475 2.14585 A26 2.02928 0.00611 0.01202 0.00000 0.01604 2.04532 A27 2.03164 0.00619 0.01133 0.00000 0.01534 2.04699 A28 2.16966 0.00053 0.01720 0.00000 0.02121 2.19088 D1 0.04415 -0.00112 0.00437 0.00000 0.00437 0.04852 D2 -3.10976 -0.00080 -0.00175 0.00000 -0.00175 -3.11150 D3 -3.09998 -0.00055 -0.00088 0.00000 -0.00088 -3.10087 D4 0.02930 -0.00023 -0.00701 0.00000 -0.00700 0.02229 D5 -0.02364 0.00019 0.00394 0.00000 0.00394 -0.01971 D6 3.10903 0.00036 -0.00576 0.00000 -0.00576 3.10327 D7 3.12048 -0.00038 0.00920 0.00000 0.00920 3.12969 D8 -0.03003 -0.00021 -0.00050 0.00000 -0.00049 -0.03052 D9 -0.02720 0.00135 -0.00048 0.00000 -0.00047 -0.02767 D10 3.10943 0.00070 -0.01472 0.00000 -0.01471 3.09472 D11 3.12670 0.00103 0.00563 0.00000 0.00564 3.13234 D12 -0.01985 0.00038 -0.00860 0.00000 -0.00860 -0.02844 D13 -0.15882 0.01916 0.17204 0.00000 0.17203 0.01321 D14 -2.97308 -0.01940 -0.15296 0.00000 -0.15296 -3.12604 D15 2.97070 0.01947 0.16613 0.00000 0.16612 3.13682 D16 0.15644 -0.01909 -0.15887 0.00000 -0.15887 -0.00242 D17 -0.01079 -0.00073 -0.01189 0.00000 -0.01190 -0.02268 D18 3.11826 -0.00042 -0.02728 0.00000 -0.02724 3.09102 D19 3.13574 -0.00009 0.00232 0.00000 0.00231 3.13805 D20 -0.01840 0.00022 -0.01307 0.00000 -0.01304 -0.03144 D21 0.02961 -0.00009 0.01911 0.00000 0.01910 0.04871 D22 3.10608 0.00106 0.04407 0.00000 0.04407 -3.13303 D23 -3.09855 -0.00077 0.03489 0.00000 0.03491 -3.06364 D24 -0.02207 0.00038 0.05986 0.00000 0.05989 0.03782 D25 -3.10192 -0.00981 -0.13961 0.00000 -0.13960 3.04166 D26 -0.14321 0.00974 0.04165 0.00000 0.04166 -0.10156 D27 0.02701 -0.00925 -0.15456 0.00000 -0.15457 -0.12756 D28 2.98572 0.01030 0.02670 0.00000 0.02669 3.01241 D29 -0.01217 0.00042 -0.01492 0.00000 -0.01492 -0.02709 D30 3.13863 0.00026 -0.00495 0.00000 -0.00495 3.13368 D31 -3.09306 0.00047 -0.03802 0.00000 -0.03801 -3.13107 D32 0.05773 0.00031 -0.02805 0.00000 -0.02804 0.02970 D33 0.04801 -0.00107 0.08499 0.00000 0.08500 0.13300 D34 3.12271 -0.00032 0.11057 0.00000 0.11057 -3.04990 D35 -2.48958 -0.00145 0.03701 0.00000 0.03701 -2.45257 D36 0.59460 0.00117 0.06361 0.00000 0.06361 0.65821 D37 0.64332 -0.00132 0.02755 0.00000 0.02755 0.67087 D38 -2.55569 0.00130 0.05414 0.00000 0.05415 -2.50154 Item Value Threshold Converged? Maximum Force 0.025896 0.000450 NO RMS Force 0.007523 0.000300 NO Maximum Displacement 0.263030 0.001800 NO RMS Displacement 0.062781 0.001200 NO Predicted change in Energy=-5.795995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034502 0.033853 -0.036728 2 6 0 -0.011218 0.011904 1.357119 3 6 0 1.180666 0.011155 2.063234 4 6 0 2.378195 -0.000820 1.355172 5 6 0 2.418729 -0.039655 -0.068860 6 6 0 1.163962 -0.003418 -0.724602 7 7 0 1.094175 -0.028706 -2.195431 8 8 0 1.891119 -0.747237 -2.784349 9 8 0 0.210741 0.655505 -2.706496 10 8 0 3.519846 -0.061954 -0.793932 11 1 0 4.277271 -0.172182 -0.166846 12 7 0 3.605255 0.065220 2.150234 13 8 0 4.704688 -0.050698 1.576022 14 8 0 3.499849 0.234444 3.354111 15 1 0 1.182967 0.037557 3.145035 16 7 0 -1.280092 0.012640 2.095291 17 8 0 -2.315028 0.018504 1.432843 18 8 0 -1.217809 0.009904 3.322604 19 1 0 -0.975508 0.072045 -0.570945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394214 0.000000 3 C 2.426311 1.385347 0.000000 4 C 2.785622 2.389448 1.391248 0.000000 5 C 2.454542 2.817928 2.466010 1.425137 0.000000 6 C 1.382344 2.390574 2.787923 2.408282 1.416245 7 N 2.436765 3.720774 4.259729 3.775747 2.505368 8 O 3.444930 4.620275 4.957717 4.234385 2.855333 9 O 2.752137 4.120250 4.909813 4.650351 3.509357 10 O 3.635371 4.135323 3.693306 2.434287 1.318592 11 H 4.318653 4.554942 3.820449 2.439752 1.865835 12 N 4.246365 3.702803 2.426752 1.463613 2.518575 13 O 5.006798 4.721399 3.558080 2.337484 2.816268 14 O 4.902005 4.045379 2.663612 2.304173 3.600094 15 H 3.406737 2.150204 1.082126 2.152592 3.444153 16 N 2.469301 1.467971 2.460967 3.732428 4.285739 17 O 2.713056 2.305063 3.552087 4.693905 4.966583 18 O 3.561727 2.306295 2.709003 4.099042 4.972815 19 H 1.082746 2.156595 3.404657 3.868146 3.432989 6 7 8 9 10 6 C 0.000000 7 N 1.472701 0.000000 8 O 2.307506 1.224023 0.000000 9 O 2.295804 1.228734 2.190300 0.000000 10 O 2.357630 2.801640 2.661602 3.888808 0.000000 11 H 3.167375 3.777280 3.588277 4.865342 0.989485 12 N 3.772174 5.019876 5.286630 5.954745 2.948149 13 O 4.222776 5.221125 5.235854 6.247739 2.649653 14 O 4.706255 6.054249 6.421246 6.908435 4.158667 15 H 3.869900 5.341615 6.022871 5.963849 4.581088 16 N 3.731682 4.903993 5.868976 5.068828 5.602908 17 O 4.093705 4.978882 6.005226 4.890747 6.245859 18 O 4.696050 5.982931 6.894460 6.229575 6.276656 19 H 2.146308 2.633000 3.713210 2.511611 4.502875 11 12 13 14 15 11 H 0.000000 12 N 2.424216 0.000000 13 O 1.798619 1.245756 0.000000 14 O 3.628617 1.220273 2.166689 0.000000 15 H 4.537319 2.618754 3.856437 2.334613 0.000000 16 N 6.002974 4.885938 6.007598 4.947894 2.677544 17 O 6.786293 5.963773 7.021517 6.127862 3.894603 18 O 6.511937 4.963815 6.174965 4.723103 2.407493 19 H 5.273957 5.328062 6.073644 5.954935 4.297524 16 17 18 19 16 N 0.000000 17 O 1.228807 0.000000 18 O 1.228895 2.185214 0.000000 19 H 2.684235 2.410881 3.901576 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813104 1.250338 0.015921 2 6 0 -1.539881 0.061719 -0.037122 3 6 0 -0.912588 -1.173458 -0.032045 4 6 0 0.477703 -1.218067 -0.006096 5 6 0 1.276183 -0.037638 -0.011961 6 6 0 0.567853 1.188424 0.016146 7 7 0 1.297951 2.467393 0.022864 8 8 0 2.305851 2.543645 -0.667466 9 8 0 0.807550 3.366177 0.702188 10 8 0 2.594522 -0.016086 0.002291 11 1 0 2.900591 -0.950531 -0.108223 12 7 0 1.085165 -2.547799 0.064373 13 8 0 2.323811 -2.651792 -0.018399 14 8 0 0.346343 -3.508845 0.204365 15 1 0 -1.491163 -2.087922 -0.030083 16 7 0 -3.006199 0.119287 -0.076291 17 8 0 -3.524604 1.233387 -0.074372 18 8 0 -3.611345 -0.949881 -0.105650 19 1 0 -1.321866 2.205538 0.048972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5580592 0.5228174 0.2746711 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1105.1638521947 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.52D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000249 -0.000253 Ang= 0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.000213 -0.001027 -0.010817 Ang= -1.25 deg. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.953085035 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0086 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 0.000754585 0.000026838 0.000732591 2 6 0.000511644 0.000343812 0.000503804 3 6 -0.002690101 0.000575874 -0.001827595 4 6 0.002344799 0.000682814 -0.000290921 5 6 -0.004211867 -0.000358641 0.001947038 6 6 -0.001401801 -0.000348115 0.000613231 7 7 -0.000015294 -0.000339605 0.001459320 8 8 -0.000684537 0.000430890 -0.002067054 9 8 -0.000193248 -0.000515610 -0.001678112 10 8 0.006779493 -0.002621759 0.004825728 11 1 0.001627324 0.003911966 0.000207758 12 7 0.001010513 -0.000763155 0.001826430 13 8 -0.003044824 -0.001113522 -0.008641217 14 8 -0.000469082 -0.000009800 0.002352508 15 1 0.000285145 -0.000361811 -0.000232368 16 7 -0.000708988 0.000796702 0.000714859 17 8 0.000063587 -0.000214783 0.000029265 18 8 -0.000134141 -0.000250390 -0.000202565 19 1 0.000176792 0.000128295 -0.000272699 ------------------------------------------------------------------- Cartesian Forces: Max 0.008641217 RMS 0.002074547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014966636 RMS 0.003575706 Search for a local minimum. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 7 9 ITU= 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00579 0.00592 0.00628 0.00795 0.02092 Eigenvalues --- 0.02130 0.02180 0.02184 0.02558 0.02694 Eigenvalues --- 0.02794 0.02814 0.02822 0.02825 0.10309 Eigenvalues --- 0.10990 0.15856 0.15993 0.16041 0.22898 Eigenvalues --- 0.23383 0.23666 0.24851 0.24995 0.24996 Eigenvalues --- 0.24998 0.25000 0.25016 0.25070 0.25196 Eigenvalues --- 0.25711 0.30914 0.33424 0.33534 0.34100 Eigenvalues --- 0.34503 0.43453 0.48999 0.50169 0.52304 Eigenvalues --- 0.54163 0.55591 0.55903 0.56339 0.90701 Eigenvalues --- 0.92858 0.94605 0.94670 0.94732 0.94840 Eigenvalues --- 0.98333 RFO step: Lambda=-2.78336939D-03 EMin= 5.79330267D-03 Quartic linear search produced a step of 0.00097. Iteration 1 RMS(Cart)= 0.05942364 RMS(Int)= 0.00309108 Iteration 2 RMS(Cart)= 0.00316300 RMS(Int)= 0.00008504 Iteration 3 RMS(Cart)= 0.00000659 RMS(Int)= 0.00008488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63468 0.00131 0.00000 -0.00279 -0.00280 2.63188 R2 2.61225 0.00084 0.00000 -0.00487 -0.00488 2.60737 R3 2.04609 -0.00001 0.00000 0.00219 0.00219 2.04828 R4 2.61793 -0.00033 0.00000 -0.00635 -0.00635 2.61158 R5 2.77406 0.00095 0.00000 0.00365 0.00365 2.77771 R6 2.62908 0.00039 0.00000 -0.00113 -0.00111 2.62796 R7 2.04492 -0.00024 0.00000 0.00178 0.00178 2.04670 R8 2.69312 -0.00708 0.00000 -0.00076 -0.00076 2.69236 R9 2.76583 -0.00461 0.00000 -0.00316 -0.00316 2.76267 R10 2.67632 0.00189 0.00000 0.00121 0.00120 2.67752 R11 2.49178 0.00423 0.00000 0.00348 0.00348 2.49526 R12 2.78300 0.00233 0.00000 0.00539 0.00539 2.78840 R13 2.31307 0.00029 0.00000 -0.00019 -0.00019 2.31288 R14 2.32197 0.00055 0.00000 0.00042 0.00042 2.32239 R15 1.86986 0.00094 0.00000 0.00565 0.00565 1.87551 R16 2.35414 0.00140 0.00000 0.00483 0.00483 2.35897 R17 2.30598 0.00236 0.00000 0.00048 0.00048 2.30646 R18 2.32211 -0.00007 0.00000 0.00007 0.00007 2.32218 R19 2.32228 -0.00021 0.00000 -0.00014 -0.00014 2.32214 A1 2.07439 0.00109 0.00000 0.00598 0.00594 2.08033 A2 2.10404 -0.00022 0.00000 -0.00101 -0.00101 2.10303 A3 2.10472 -0.00088 0.00000 -0.00491 -0.00491 2.09982 A4 2.12227 -0.00067 0.00000 -0.00416 -0.00419 2.11808 A5 2.08091 0.00029 0.00000 0.00169 0.00168 2.08259 A6 2.07986 0.00038 0.00000 0.00265 0.00263 2.08249 A7 2.07276 -0.00148 0.00000 0.00454 0.00451 2.07727 A8 2.10757 0.00105 0.00000 -0.00008 -0.00013 2.10744 A9 2.10269 0.00044 0.00000 -0.00418 -0.00423 2.09846 A10 2.13325 0.00261 0.00000 -0.00255 -0.00267 2.13058 A11 2.03173 0.01238 0.00000 0.00977 0.00964 2.04137 A12 2.11786 -0.01497 0.00000 -0.00649 -0.00662 2.11124 A13 2.02279 0.00111 0.00000 0.00136 0.00124 2.02403 A14 2.18177 -0.01077 0.00000 -0.01467 -0.01474 2.16703 A15 2.07794 0.00965 0.00000 0.01240 0.01229 2.09024 A16 2.13935 -0.00263 0.00000 -0.00376 -0.00384 2.13551 A17 2.04470 -0.00038 0.00000 -0.00354 -0.00357 2.04113 A18 2.09899 0.00301 0.00000 0.00758 0.00755 2.10654 A19 2.04851 0.00214 0.00000 0.00749 0.00749 2.05599 A20 2.02629 0.00080 0.00000 0.00514 0.00514 2.03143 A21 2.20791 -0.00295 0.00000 -0.01278 -0.01279 2.19512 A22 1.86776 0.00177 0.00000 0.00422 0.00422 1.87198 A23 2.07752 -0.01412 0.00000 -0.01201 -0.01202 2.06550 A24 2.05981 0.00677 0.00000 0.01605 0.01604 2.07585 A25 2.14585 0.00735 0.00000 -0.00406 -0.00408 2.14177 A26 2.04532 -0.00011 0.00000 0.00130 0.00102 2.04634 A27 2.04699 0.00020 0.00000 0.00263 0.00235 2.04934 A28 2.19088 -0.00009 0.00000 -0.00384 -0.00412 2.18676 D1 0.04852 -0.00046 0.00000 -0.01289 -0.01292 0.03561 D2 -3.11150 -0.00020 0.00000 -0.00105 -0.00108 -3.11258 D3 -3.10087 -0.00019 0.00000 -0.00416 -0.00414 -3.10500 D4 0.02229 0.00007 0.00000 0.00768 0.00770 0.03000 D5 -0.01971 -0.00013 0.00000 -0.00686 -0.00680 -0.02650 D6 3.10327 0.00032 0.00000 0.01026 0.01029 3.11357 D7 3.12969 -0.00041 0.00000 -0.01562 -0.01558 3.11411 D8 -0.03052 0.00005 0.00000 0.00151 0.00151 -0.02901 D9 -0.02767 0.00034 0.00000 0.01049 0.01046 -0.01721 D10 3.09472 0.00071 0.00000 0.02681 0.02686 3.12159 D11 3.13234 0.00008 0.00000 -0.00134 -0.00137 3.13098 D12 -0.02844 0.00044 0.00000 0.01498 0.01503 -0.01341 D13 0.01321 0.00009 -0.00004 0.00832 0.00826 0.02147 D14 -3.12604 -0.00038 0.00003 -0.03353 -0.03351 3.12364 D15 3.13682 0.00034 -0.00004 0.01980 0.01978 -3.12658 D16 -0.00242 -0.00013 0.00004 -0.02205 -0.02199 -0.02441 D17 -0.02268 0.00031 0.00000 0.01178 0.01180 -0.01088 D18 3.09102 0.00096 0.00001 0.04123 0.04140 3.13242 D19 3.13805 -0.00006 0.00000 -0.00454 -0.00455 3.13349 D20 -0.03144 0.00059 0.00000 0.02492 0.02505 -0.00639 D21 0.04871 -0.00078 0.00000 -0.02944 -0.02949 0.01921 D22 -3.13303 -0.00088 -0.00001 -0.05595 -0.05582 3.09434 D23 -3.06364 -0.00191 -0.00001 -0.06059 -0.06052 -3.12415 D24 0.03782 -0.00201 -0.00001 -0.08710 -0.08684 -0.04903 D25 3.04166 -0.00051 0.00003 0.02572 0.02572 3.06738 D26 -0.10156 -0.00012 -0.00001 0.01565 0.01560 -0.08595 D27 -0.12756 0.00043 0.00003 0.05496 0.05503 -0.07253 D28 3.01241 0.00082 -0.00001 0.04489 0.04492 3.05733 D29 -0.02709 0.00074 0.00000 0.02687 0.02687 -0.00022 D30 3.13368 0.00031 0.00000 0.00934 0.00927 -3.14023 D31 -3.13107 0.00132 0.00001 0.05235 0.05261 -3.07846 D32 0.02970 0.00089 0.00001 0.03483 0.03501 0.06471 D33 0.13300 -0.00345 -0.00002 -0.14745 -0.14748 -0.01448 D34 -3.04990 -0.00375 -0.00002 -0.17499 -0.17501 3.05828 D35 -2.45257 -0.00021 -0.00001 -0.05721 -0.05725 -2.50982 D36 0.65821 -0.00061 -0.00001 -0.06234 -0.06240 0.59581 D37 0.67087 0.00017 -0.00001 -0.04062 -0.04059 0.63028 D38 -2.50154 -0.00023 -0.00001 -0.04576 -0.04573 -2.54728 Item Value Threshold Converged? Maximum Force 0.014967 0.000450 NO RMS Force 0.003576 0.000300 NO Maximum Displacement 0.394189 0.001800 NO RMS Displacement 0.059333 0.001200 NO Predicted change in Energy=-1.528613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029936 0.028676 -0.035958 2 6 0 -0.012225 0.033520 1.356653 3 6 0 1.176929 0.027607 2.060761 4 6 0 2.376706 -0.004329 1.358303 5 6 0 2.419065 -0.044303 -0.065243 6 6 0 1.164801 -0.025125 -0.724035 7 7 0 1.086964 -0.064615 -2.197007 8 8 0 1.910616 -0.745095 -2.794107 9 8 0 0.166340 0.565503 -2.712506 10 8 0 3.532484 -0.023909 -0.774769 11 1 0 4.288490 0.036414 -0.134594 12 7 0 3.607280 0.002619 2.147549 13 8 0 4.696614 -0.106868 1.547846 14 8 0 3.530990 0.127076 3.359313 15 1 0 1.179406 0.050073 3.143592 16 7 0 -1.284406 0.053612 2.092699 17 8 0 -2.318577 0.041880 1.429068 18 8 0 -1.228296 0.037744 3.320138 19 1 0 -0.969938 0.067583 -0.574227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392733 0.000000 3 C 2.419248 1.381988 0.000000 4 C 2.781543 2.389232 1.390659 0.000000 5 C 2.450264 2.817627 2.463325 1.424737 0.000000 6 C 1.379762 2.391254 2.785322 2.409414 1.416881 7 N 2.434400 3.721069 4.259718 3.782499 2.513827 8 O 3.460036 4.640299 4.970424 4.243641 2.862923 9 O 2.736899 4.107669 4.908635 4.667109 3.529112 10 O 3.638604 4.136571 3.686668 2.426149 1.320433 11 H 4.319559 4.551920 3.808080 2.425967 1.872451 12 N 4.242372 3.705035 2.432028 1.461940 2.512072 13 O 4.986691 4.714810 3.559402 2.329896 2.791631 14 O 4.921152 4.071089 2.690303 2.313802 3.604626 15 H 3.401839 2.147885 1.083066 2.150289 3.441262 16 N 2.470930 1.469901 2.461680 3.734492 4.287424 17 O 2.717416 2.307504 3.552155 4.696044 4.968465 18 O 3.563640 2.309571 2.715003 4.104462 4.977026 19 H 1.083905 2.155614 3.399088 3.865213 3.428837 6 7 8 9 10 6 C 0.000000 7 N 1.475556 0.000000 8 O 2.315123 1.223922 0.000000 9 O 2.302126 1.228957 2.183306 0.000000 10 O 2.368226 2.829309 2.688548 3.928506 0.000000 11 H 3.179411 3.809662 3.652130 4.890571 0.992476 12 N 3.769942 5.023115 5.278040 5.981391 2.923395 13 O 4.200218 5.201470 5.198238 6.255083 2.599351 14 O 4.721837 6.073113 6.422684 6.955578 4.136838 15 H 3.868386 5.342630 6.035166 5.965388 4.571214 16 N 3.733471 4.902953 5.892959 5.045462 5.606318 17 O 4.095640 4.975688 6.028317 4.858150 6.252690 18 O 4.699596 5.984129 6.917340 6.214203 6.279895 19 H 2.141996 2.623306 3.726379 2.472101 4.507814 11 12 13 14 15 11 H 0.000000 12 N 2.381882 0.000000 13 O 1.737153 1.248311 0.000000 14 O 3.576229 1.220525 2.166754 0.000000 15 H 4.518085 2.624676 3.865461 2.362712 0.000000 16 N 6.001524 4.892259 6.007930 4.979733 2.678574 17 O 6.789580 5.969383 7.017773 6.160401 3.895581 18 O 6.509232 4.975841 6.185992 4.760285 2.414198 19 H 5.276865 5.325712 6.053382 5.977844 4.294434 16 17 18 19 16 N 0.000000 17 O 1.228843 0.000000 18 O 1.228823 2.182860 0.000000 19 H 2.685439 2.415094 3.903040 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879446 1.197633 0.010815 2 6 0 -1.542600 -0.026770 -0.016906 3 6 0 -0.847792 -1.221348 -0.006096 4 6 0 0.542455 -1.193010 0.012401 5 6 0 1.274363 0.029350 0.007440 6 6 0 0.500188 1.216028 0.006979 7 7 0 1.151277 2.540151 0.000295 8 8 0 2.185433 2.664497 -0.642391 9 8 0 0.576346 3.434735 0.616339 10 8 0 2.590809 0.105607 0.075971 11 1 0 2.936421 -0.822380 0.142311 12 7 0 1.231463 -2.482202 0.035208 13 8 0 2.478084 -2.489162 -0.029339 14 8 0 0.570070 -3.503723 0.128668 15 1 0 -1.373960 -2.168010 -0.009281 16 7 0 -3.011958 -0.049035 -0.050072 17 8 0 -3.590615 1.034747 -0.075119 18 8 0 -3.560392 -1.147826 -0.093491 19 1 0 -1.438835 2.125695 0.036045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5578512 0.5226713 0.2737498 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1104.8892445610 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.46D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999585 0.000305 0.000618 -0.028812 Ang= 3.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.953820231 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0086 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 -0.003114768 -0.000020060 -0.000299891 2 6 -0.001346016 0.001692227 0.000526272 3 6 -0.000036188 -0.000352579 0.002824862 4 6 0.001088215 -0.001200309 0.000573151 5 6 0.001773019 0.002414233 0.000340623 6 6 0.000538323 -0.000594703 -0.002145281 7 7 -0.000382416 -0.000750229 -0.000793477 8 8 0.001440067 -0.000143192 0.000735164 9 8 -0.000872338 0.000660367 0.000437807 10 8 0.001961741 0.001159352 0.002069060 11 1 -0.000476682 -0.003579900 -0.000110560 12 7 0.003029466 0.002804767 0.001006996 13 8 -0.002026869 0.000936227 -0.005118244 14 8 -0.002905472 -0.001586428 0.000523276 15 1 0.000151692 -0.000111086 -0.000443039 16 7 -0.001439215 -0.005487511 0.000767117 17 8 0.000689143 0.002052937 -0.000800352 18 8 0.001147196 0.002136956 -0.000222381 19 1 0.000781102 -0.000031070 0.000128897 ------------------------------------------------------------------- Cartesian Forces: Max 0.005487511 RMS 0.001744133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006882438 RMS 0.001873544 Search for a local minimum. Step number 10 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 8 7 9 10 DE= -7.35D-04 DEPred=-1.53D-03 R= 4.81D-01 Trust test= 4.81D-01 RLast= 3.12D-01 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00582 0.00587 0.00636 0.00794 0.02098 Eigenvalues --- 0.02170 0.02180 0.02545 0.02671 0.02776 Eigenvalues --- 0.02807 0.02815 0.02821 0.05201 0.10628 Eigenvalues --- 0.11652 0.15853 0.15994 0.16093 0.22928 Eigenvalues --- 0.23530 0.23971 0.24812 0.24990 0.24999 Eigenvalues --- 0.25000 0.25000 0.25025 0.25172 0.25466 Eigenvalues --- 0.26167 0.31277 0.33430 0.33565 0.34091 Eigenvalues --- 0.34526 0.43302 0.48893 0.50264 0.52842 Eigenvalues --- 0.54444 0.55721 0.56045 0.56460 0.90467 Eigenvalues --- 0.94120 0.94667 0.94709 0.94751 0.94838 Eigenvalues --- 1.03931 RFO step: Lambda=-7.37558746D-04 EMin= 5.81585765D-03 Quartic linear search produced a step of -0.32057. Iteration 1 RMS(Cart)= 0.02315248 RMS(Int)= 0.00068788 Iteration 2 RMS(Cart)= 0.00069387 RMS(Int)= 0.00013808 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00013808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63188 0.00221 0.00090 0.00288 0.00376 2.63564 R2 2.60737 0.00280 0.00156 0.00263 0.00419 2.61157 R3 2.04828 -0.00074 -0.00070 -0.00123 -0.00193 2.04635 R4 2.61158 0.00202 0.00203 0.00145 0.00347 2.61505 R5 2.77771 -0.00049 -0.00117 0.00041 -0.00076 2.77695 R6 2.62796 0.00117 0.00036 0.00311 0.00347 2.63143 R7 2.04670 -0.00044 -0.00057 -0.00083 -0.00140 2.04530 R8 2.69236 -0.00247 0.00024 0.00257 0.00282 2.69519 R9 2.76267 -0.00353 0.00101 -0.00313 -0.00212 2.76055 R10 2.67752 0.00106 -0.00039 0.00454 0.00417 2.68168 R11 2.49526 0.00016 -0.00111 0.00075 -0.00036 2.49489 R12 2.78840 -0.00038 -0.00173 0.00219 0.00046 2.78885 R13 2.31288 0.00069 0.00006 0.00061 0.00067 2.31354 R14 2.32239 0.00081 -0.00014 0.00110 0.00096 2.32335 R15 1.87551 -0.00065 -0.00181 0.00105 -0.00076 1.87474 R16 2.35897 0.00061 -0.00155 0.00227 0.00073 2.35969 R17 2.30646 0.00054 -0.00015 0.00082 0.00066 2.30712 R18 2.32218 -0.00017 -0.00002 0.00008 0.00006 2.32223 R19 2.32214 -0.00020 0.00004 0.00001 0.00005 2.32219 A1 2.08033 -0.00023 -0.00190 0.00173 -0.00016 2.08017 A2 2.10303 0.00040 0.00032 0.00079 0.00111 2.10415 A3 2.09982 -0.00016 0.00157 -0.00252 -0.00095 2.09887 A4 2.11808 0.00007 0.00134 -0.00034 0.00099 2.11908 A5 2.08259 0.00007 -0.00054 0.00033 -0.00020 2.08239 A6 2.08249 -0.00014 -0.00084 0.00004 -0.00079 2.08170 A7 2.07727 -0.00155 -0.00145 0.00009 -0.00135 2.07592 A8 2.10744 0.00094 0.00004 0.00115 0.00120 2.10865 A9 2.09846 0.00062 0.00135 -0.00124 0.00012 2.09859 A10 2.13058 0.00216 0.00086 0.00034 0.00126 2.13183 A11 2.04137 0.00472 -0.00309 0.00431 0.00124 2.04261 A12 2.11124 -0.00688 0.00212 -0.00466 -0.00251 2.10873 A13 2.02403 0.00031 -0.00040 0.00040 -0.00002 2.02401 A14 2.16703 -0.00341 0.00473 -0.00492 -0.00029 2.16674 A15 2.09024 0.00318 -0.00394 0.00552 0.00149 2.09173 A16 2.13551 -0.00075 0.00123 -0.00191 -0.00063 2.13488 A17 2.04113 0.00120 0.00114 0.00028 0.00142 2.04255 A18 2.10654 -0.00046 -0.00242 0.00163 -0.00079 2.10575 A19 2.05599 -0.00129 -0.00240 0.00065 -0.00188 2.05412 A20 2.03143 -0.00034 -0.00165 0.00151 -0.00026 2.03117 A21 2.19512 0.00166 0.00410 -0.00319 0.00079 2.19591 A22 1.87198 -0.00040 -0.00135 0.00204 0.00069 1.87267 A23 2.06550 -0.00636 0.00385 -0.00906 -0.00584 2.05966 A24 2.07585 -0.00002 -0.00514 0.00155 -0.00422 2.07163 A25 2.14177 0.00638 0.00131 0.00817 0.00885 2.15062 A26 2.04634 -0.00064 -0.00033 -0.00073 -0.00138 2.04496 A27 2.04934 -0.00089 -0.00075 -0.00074 -0.00182 2.04752 A28 2.18676 0.00169 0.00132 0.00289 0.00388 2.19064 D1 0.03561 -0.00003 0.00414 -0.00963 -0.00548 0.03012 D2 -3.11258 -0.00012 0.00035 -0.00498 -0.00462 -3.11720 D3 -3.10500 -0.00013 0.00133 -0.00652 -0.00521 -3.11021 D4 0.03000 -0.00022 -0.00247 -0.00187 -0.00435 0.02565 D5 -0.02650 -0.00011 0.00218 -0.00388 -0.00172 -0.02823 D6 3.11357 -0.00044 -0.00330 -0.00199 -0.00531 3.10826 D7 3.11411 -0.00001 0.00499 -0.00698 -0.00200 3.11211 D8 -0.02901 -0.00034 -0.00048 -0.00509 -0.00559 -0.03459 D9 -0.01721 0.00027 -0.00335 0.01192 0.00857 -0.00864 D10 3.12159 -0.00016 -0.00861 0.01130 0.00267 3.12426 D11 3.13098 0.00037 0.00044 0.00726 0.00771 3.13868 D12 -0.01341 -0.00007 -0.00482 0.00665 0.00181 -0.01160 D13 0.02147 -0.00206 -0.00265 -0.01965 -0.02229 -0.00082 D14 3.12364 0.00224 0.01074 0.01782 0.02857 -3.13098 D15 -3.12658 -0.00215 -0.00634 -0.01509 -0.02144 3.13516 D16 -0.02441 0.00215 0.00705 0.02238 0.02941 0.00500 D17 -0.01088 -0.00041 -0.00378 -0.00085 -0.00465 -0.01552 D18 3.13242 -0.00085 -0.01327 0.00113 -0.01221 3.12021 D19 3.13349 0.00002 0.00146 -0.00025 0.00122 3.13471 D20 -0.00639 -0.00042 -0.00803 0.00173 -0.00635 -0.01274 D21 0.01921 0.00028 0.00945 -0.01159 -0.00212 0.01709 D22 3.09434 0.00185 0.01789 0.00600 0.02383 3.11817 D23 -3.12415 0.00074 0.01940 -0.01365 0.00573 -3.11843 D24 -0.04903 0.00232 0.02784 0.00394 0.03168 -0.01735 D25 3.06738 0.00158 -0.00824 0.01874 0.01052 3.07790 D26 -0.08595 0.00200 -0.00500 0.07979 0.07478 -0.01117 D27 -0.07253 0.00114 -0.01764 0.02069 0.00306 -0.06947 D28 3.05733 0.00156 -0.01440 0.08175 0.06732 3.12465 D29 -0.00022 0.00001 -0.00861 0.01398 0.00536 0.00515 D30 -3.14023 0.00034 -0.00297 0.01203 0.00908 -3.13116 D31 -3.07846 -0.00123 -0.01687 -0.00238 -0.01934 -3.09779 D32 0.06471 -0.00089 -0.01122 -0.00433 -0.01562 0.04909 D33 -0.01448 0.00242 0.04728 -0.02169 0.02559 0.01111 D34 3.05828 0.00393 0.05610 -0.00367 0.05244 3.11071 D35 -2.50982 -0.00056 0.01835 -0.03480 -0.01643 -2.52625 D36 0.59581 0.00013 0.02000 -0.06407 -0.04404 0.55177 D37 0.63028 -0.00088 0.01301 -0.03295 -0.01995 0.61032 D38 -2.54728 -0.00019 0.01466 -0.06222 -0.04757 -2.59484 Item Value Threshold Converged? Maximum Force 0.006882 0.000450 NO RMS Force 0.001874 0.000300 NO Maximum Displacement 0.109828 0.001800 NO RMS Displacement 0.023166 0.001200 NO Predicted change in Energy=-5.905814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031339 0.028683 -0.036768 2 6 0 -0.013547 0.029970 1.357840 3 6 0 1.176520 0.022719 2.064000 4 6 0 2.377745 0.003441 1.359924 5 6 0 2.421557 -0.027822 -0.065292 6 6 0 1.165688 -0.016361 -0.725948 7 7 0 1.090158 -0.059475 -2.199182 8 8 0 1.932280 -0.720628 -2.792947 9 8 0 0.137267 0.521902 -2.714529 10 8 0 3.536236 -0.021299 -0.772740 11 1 0 4.292670 -0.002099 -0.131143 12 7 0 3.608665 0.024235 2.146305 13 8 0 4.695233 -0.062655 1.537159 14 8 0 3.525960 0.068958 3.363555 15 1 0 1.179219 0.039904 3.146185 16 7 0 -1.285515 0.046570 2.093534 17 8 0 -2.318501 0.059580 1.428025 18 8 0 -1.226900 0.058759 3.320925 19 1 0 -0.970089 0.063682 -0.575429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394723 0.000000 3 C 2.423259 1.383825 0.000000 4 C 2.784794 2.391440 1.392493 0.000000 5 C 2.453712 2.821059 2.467094 1.426232 0.000000 6 C 1.381981 2.394768 2.790243 2.412538 1.419086 7 N 2.437532 3.725396 4.264848 3.785376 2.515375 8 O 3.466091 4.645285 4.971284 4.238992 2.856479 9 O 2.728021 4.104745 4.915645 4.678644 3.540993 10 O 3.643041 4.140406 3.690161 2.427132 1.320241 11 H 4.325148 4.556490 3.811779 2.426984 1.872448 12 N 4.244462 3.707037 2.433538 1.460818 2.510596 13 O 4.982577 4.713103 3.558959 2.325194 2.781846 14 O 4.921199 4.068479 2.685303 2.310244 3.603618 15 H 3.405402 2.149643 1.082325 2.151400 3.444063 16 N 2.472138 1.469498 2.462328 3.736244 4.290506 17 O 2.716189 2.306213 3.552604 4.697075 4.970491 18 O 3.564319 2.307976 2.712487 4.103906 4.978473 19 H 1.082881 2.157230 3.402380 3.867456 3.431017 6 7 8 9 10 6 C 0.000000 7 N 1.475798 0.000000 8 O 2.314333 1.224275 0.000000 9 O 2.302570 1.229465 2.184515 0.000000 10 O 2.371015 2.831870 2.672633 3.952038 0.000000 11 H 3.183082 3.812631 3.629451 4.920958 0.992072 12 N 3.770891 5.023259 5.268898 5.993829 2.920298 13 O 4.193028 5.191995 5.178480 6.260480 2.584689 14 O 4.722521 6.074016 6.408259 6.973630 4.137293 15 H 3.872565 5.347032 6.034798 5.972098 4.573537 16 N 3.736554 4.907390 5.900889 5.036638 5.609761 17 O 4.096942 4.978931 6.041065 4.837901 6.255226 18 O 4.701840 5.987847 6.925842 6.205011 6.281080 19 H 2.142570 2.626092 3.735810 2.451929 4.511443 11 12 13 14 15 11 H 0.000000 12 N 2.378093 0.000000 13 O 1.717253 1.248694 0.000000 14 O 3.578521 1.220877 2.172612 0.000000 15 H 4.520644 2.627206 3.868053 2.356966 0.000000 16 N 6.005640 4.894516 6.007564 4.976319 2.680118 17 O 6.792819 5.970634 7.015648 6.156630 3.896987 18 O 6.510463 4.976305 6.186131 4.753062 2.412529 19 H 5.281889 5.326761 6.047715 5.977465 4.297732 16 17 18 19 16 N 0.000000 17 O 1.228874 0.000000 18 O 1.228850 2.185101 0.000000 19 H 2.687591 2.414965 3.904811 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884591 1.195302 0.008550 2 6 0 -1.543913 -0.033343 -0.022685 3 6 0 -0.844764 -1.227529 -0.013509 4 6 0 0.546967 -1.193345 0.017345 5 6 0 1.276040 0.032451 0.021063 6 6 0 0.497185 1.218675 0.013186 7 7 0 1.145566 2.544373 0.002875 8 8 0 2.192918 2.660649 -0.620329 9 8 0 0.540901 3.452596 0.569530 10 8 0 2.592803 0.111322 0.075370 11 1 0 2.943078 -0.816517 0.100432 12 7 0 1.242015 -2.477702 0.053784 13 8 0 2.489977 -2.470534 0.011631 14 8 0 0.579083 -3.502825 0.067356 15 1 0 -1.366675 -2.175667 -0.021880 16 7 0 -3.012705 -0.060898 -0.058933 17 8 0 -3.594379 1.021593 -0.058941 18 8 0 -3.555807 -1.163115 -0.074178 19 1 0 -1.446034 2.121017 0.030138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5585619 0.5227012 0.2734587 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1104.8068287650 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000289 0.000399 -0.001937 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.954272049 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0087 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 -0.000517247 0.000146497 0.000604470 2 6 0.000172384 -0.000579813 -0.000273163 3 6 -0.000064047 0.000361039 0.000120255 4 6 -0.000203284 0.001837159 -0.000214765 5 6 0.000739489 0.000446943 0.000370186 6 6 0.001095206 0.000911979 -0.000556100 7 7 -0.003133218 -0.004288820 -0.000032312 8 8 0.001494041 0.001419264 0.000112021 9 8 0.000680089 0.001573776 0.000155515 10 8 0.000497875 0.000627636 0.001475872 11 1 -0.000326923 -0.001016610 0.000637256 12 7 -0.000118957 -0.007772530 0.000621534 13 8 -0.000558919 0.003464652 -0.002143093 14 8 -0.000148413 0.002379649 -0.000575946 15 1 0.000067070 -0.000094023 -0.000047523 16 7 -0.000514009 0.001999227 0.000164422 17 8 0.000406140 -0.000672083 0.000067894 18 8 0.000206049 -0.000654573 -0.000342399 19 1 0.000226676 -0.000089371 -0.000144122 ------------------------------------------------------------------- Cartesian Forces: Max 0.007772530 RMS 0.001550682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004748911 RMS 0.001298464 Search for a local minimum. Step number 11 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 8 7 9 10 11 DE= -4.52D-04 DEPred=-5.91D-04 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.0607D-01 4.6753D-01 Trust test= 7.65D-01 RLast= 1.56D-01 DXMaxT set to 1.06D-01 ITU= 1 0 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00582 0.00714 0.02097 0.02158 Eigenvalues --- 0.02180 0.02434 0.02560 0.02767 0.02791 Eigenvalues --- 0.02815 0.02820 0.04493 0.06883 0.10650 Eigenvalues --- 0.11122 0.15907 0.15985 0.16387 0.23086 Eigenvalues --- 0.23528 0.24225 0.24660 0.24969 0.24999 Eigenvalues --- 0.25000 0.25007 0.25082 0.25444 0.25536 Eigenvalues --- 0.26057 0.30994 0.33422 0.33560 0.34117 Eigenvalues --- 0.34530 0.41288 0.48906 0.50303 0.52742 Eigenvalues --- 0.53972 0.55720 0.55995 0.56241 0.76266 Eigenvalues --- 0.91459 0.94616 0.94668 0.94728 0.94821 Eigenvalues --- 0.95291 RFO step: Lambda=-2.27692997D-03 EMin= 2.05992492D-03 Quartic linear search produced a step of -0.18500. Iteration 1 RMS(Cart)= 0.07865142 RMS(Int)= 0.01268717 Iteration 2 RMS(Cart)= 0.01640087 RMS(Int)= 0.00099435 Iteration 3 RMS(Cart)= 0.00056758 RMS(Int)= 0.00081743 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00081743 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63564 0.00022 -0.00070 0.00665 0.00590 2.64155 R2 2.61157 0.00052 -0.00078 0.00633 0.00554 2.61711 R3 2.04635 -0.00013 0.00036 -0.00326 -0.00290 2.04345 R4 2.61505 0.00014 -0.00064 0.00141 0.00073 2.61578 R5 2.77695 -0.00013 0.00014 0.00177 0.00191 2.77886 R6 2.63143 -0.00043 -0.00064 0.00830 0.00766 2.63909 R7 2.04530 -0.00005 0.00026 -0.00146 -0.00120 2.04410 R8 2.69519 -0.00280 -0.00052 0.00628 0.00581 2.70100 R9 2.76055 -0.00185 0.00039 -0.01217 -0.01178 2.74877 R10 2.68168 -0.00010 -0.00077 0.01275 0.01203 2.69372 R11 2.49489 -0.00099 0.00007 0.00214 0.00221 2.49710 R12 2.78885 -0.00015 -0.00008 0.00705 0.00697 2.79582 R13 2.31354 0.00021 -0.00012 0.00224 0.00212 2.31566 R14 2.32335 0.00015 -0.00018 0.00397 0.00379 2.32715 R15 1.87474 0.00014 0.00014 0.00456 0.00470 1.87945 R16 2.35969 0.00032 -0.00013 0.00889 0.00875 2.36844 R17 2.30712 -0.00048 -0.00012 0.00235 0.00223 2.30935 R18 2.32223 -0.00039 -0.00001 -0.00010 -0.00011 2.32213 R19 2.32219 -0.00034 -0.00001 -0.00038 -0.00039 2.32180 A1 2.08017 0.00004 0.00003 0.00674 0.00652 2.08669 A2 2.10415 0.00022 -0.00021 0.00390 0.00380 2.10794 A3 2.09887 -0.00027 0.00018 -0.01065 -0.01037 2.08849 A4 2.11908 0.00004 -0.00018 -0.00273 -0.00322 2.11585 A5 2.08239 0.00000 0.00004 0.00189 0.00203 2.08442 A6 2.08170 -0.00004 0.00015 0.00091 0.00116 2.08287 A7 2.07592 -0.00095 0.00025 0.00183 0.00185 2.07777 A8 2.10865 0.00055 -0.00022 0.00405 0.00394 2.11259 A9 2.09859 0.00040 -0.00002 -0.00590 -0.00581 2.09278 A10 2.13183 0.00126 -0.00023 0.00046 0.00010 2.13193 A11 2.04261 0.00348 -0.00023 0.01229 0.01213 2.05474 A12 2.10873 -0.00475 0.00047 -0.01275 -0.01222 2.09651 A13 2.02401 0.00039 0.00000 0.00081 0.00017 2.02418 A14 2.16674 -0.00318 0.00005 -0.01815 -0.01860 2.14814 A15 2.09173 0.00280 -0.00028 0.01972 0.01890 2.11063 A16 2.13488 -0.00079 0.00012 -0.00641 -0.00641 2.12847 A17 2.04255 0.00016 -0.00026 0.00153 0.00133 2.04387 A18 2.10575 0.00063 0.00015 0.00489 0.00510 2.11084 A19 2.05412 -0.00022 0.00035 0.00334 0.00204 2.05616 A20 2.03117 -0.00017 0.00005 0.00827 0.00667 2.03784 A21 2.19591 0.00063 -0.00015 -0.00562 -0.00741 2.18850 A22 1.87267 -0.00130 -0.00013 0.00460 0.00447 1.87714 A23 2.05966 -0.00283 0.00108 -0.02769 -0.03048 2.02919 A24 2.07163 0.00134 0.00078 0.00454 0.00145 2.07308 A25 2.15062 0.00179 -0.00164 0.03032 0.02479 2.17541 A26 2.04496 -0.00007 0.00026 -0.00473 -0.00446 2.04050 A27 2.04752 -0.00022 0.00034 -0.00526 -0.00491 2.04261 A28 2.19064 0.00031 -0.00072 0.01011 0.00940 2.20004 D1 0.03012 -0.00007 0.00101 -0.03646 -0.03534 -0.00522 D2 -3.11720 -0.00010 0.00086 -0.02047 -0.01954 -3.13675 D3 -3.11021 -0.00010 0.00096 -0.02537 -0.02440 -3.13461 D4 0.02565 -0.00013 0.00080 -0.00938 -0.00860 0.01705 D5 -0.02823 -0.00003 0.00032 -0.01350 -0.01331 -0.04153 D6 3.10826 -0.00012 0.00098 -0.00946 -0.00873 3.09953 D7 3.11211 0.00001 0.00037 -0.02454 -0.02412 3.08799 D8 -0.03459 -0.00009 0.00103 -0.02050 -0.01954 -0.05413 D9 -0.00864 0.00008 -0.00159 0.04385 0.04234 0.03370 D10 3.12426 0.00002 -0.00049 0.04134 0.04074 -3.11819 D11 3.13868 0.00011 -0.00143 0.02787 0.02655 -3.11795 D12 -0.01160 0.00005 -0.00033 0.02535 0.02495 0.01335 D13 -0.00082 0.00070 0.00412 0.00124 0.00536 0.00454 D14 -3.13098 -0.00065 -0.00528 -0.00933 -0.01461 3.13759 D15 3.13516 0.00067 0.00397 0.01688 0.02085 -3.12718 D16 0.00500 -0.00068 -0.00544 0.00631 0.00087 0.00587 D17 -0.01552 -0.00002 0.00086 -0.00190 -0.00124 -0.01677 D18 3.12021 -0.00020 0.00226 -0.00160 0.00037 3.12058 D19 3.13471 0.00005 -0.00022 0.00055 0.00029 3.13500 D20 -0.01274 -0.00014 0.00117 0.00085 0.00190 -0.01084 D21 0.01709 -0.00007 0.00039 -0.04411 -0.04372 -0.02664 D22 3.11817 0.00038 -0.00441 0.02502 0.01991 3.13808 D23 -3.11843 0.00009 -0.00106 -0.04449 -0.04546 3.11930 D24 -0.01735 0.00054 -0.00586 0.02463 0.01818 0.00083 D25 3.07790 0.00379 -0.00195 0.26483 0.26273 -2.94256 D26 -0.01117 -0.00230 -0.01384 0.11645 0.10286 0.09169 D27 -0.06947 0.00363 -0.00057 0.26517 0.26435 0.19488 D28 3.12465 -0.00246 -0.01245 0.11678 0.10448 -3.05406 D29 0.00515 0.00010 -0.00099 0.05178 0.05085 0.05599 D30 -3.13116 0.00020 -0.00168 0.04761 0.04611 -3.08505 D31 -3.09779 -0.00018 0.00358 -0.01326 -0.01040 -3.10819 D32 0.04909 -0.00008 0.00289 -0.01743 -0.01513 0.03395 D33 0.01111 0.00071 -0.00473 -0.05776 -0.06250 -0.05139 D34 3.11071 0.00112 -0.00970 0.01343 0.00373 3.11444 D35 -2.52625 -0.00200 0.00304 -0.20983 -0.20671 -2.73296 D36 0.55177 0.00178 0.00815 -0.11383 -0.10566 0.44610 D37 0.61032 -0.00210 0.00369 -0.20590 -0.20222 0.40810 D38 -2.59484 0.00168 0.00880 -0.10989 -0.10117 -2.69602 Item Value Threshold Converged? Maximum Force 0.004749 0.000450 NO RMS Force 0.001298 0.000300 NO Maximum Displacement 0.432710 0.001800 NO RMS Displacement 0.085919 0.001200 NO Predicted change in Energy=-1.509988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035389 0.027036 -0.032848 2 6 0 -0.019698 0.048554 1.364744 3 6 0 1.170731 0.006423 2.069827 4 6 0 2.375962 -0.017614 1.364718 5 6 0 2.421470 -0.020427 -0.063860 6 6 0 1.160597 -0.031321 -0.728690 7 7 0 1.079135 -0.106901 -2.203997 8 8 0 2.032700 -0.587199 -2.805344 9 8 0 0.067018 0.359486 -2.728048 10 8 0 3.550965 -0.039103 -0.749434 11 1 0 4.299386 -0.001136 -0.095541 12 7 0 3.610115 -0.034737 2.134389 13 8 0 4.667269 0.166325 1.491872 14 8 0 3.543393 -0.125579 3.351235 15 1 0 1.178503 0.001557 3.151478 16 7 0 -1.291502 0.104340 2.100813 17 8 0 -2.321434 0.124548 1.430871 18 8 0 -1.226555 0.117071 3.327672 19 1 0 -0.969361 0.066739 -0.576383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397846 0.000000 3 C 2.424127 1.384210 0.000000 4 C 2.787435 2.396574 1.396545 0.000000 5 C 2.457514 2.829306 2.473396 1.429306 0.000000 6 C 1.384913 2.404567 2.798789 2.420672 1.425454 7 N 2.444175 3.737314 4.276307 3.798086 2.527751 8 O 3.512978 4.691072 4.986248 4.222757 2.826324 9 O 2.717557 4.105502 4.935832 4.714251 3.575706 10 O 3.657842 4.150551 3.689962 2.418829 1.321408 11 H 4.335320 4.559539 3.804912 2.414993 1.878282 12 N 4.241513 3.711447 2.440585 1.454586 2.499076 13 O 4.945620 4.690170 3.547587 2.302192 2.738392 14 O 4.927777 4.083147 2.699807 2.306686 3.596198 15 H 3.407948 2.151816 1.081690 2.150996 3.447295 16 N 2.477156 1.470508 2.464374 3.742592 4.299714 17 O 2.716244 2.303939 3.552103 4.700012 4.974975 18 O 3.566522 2.305273 2.709501 4.104809 4.982919 19 H 1.081346 2.161057 3.403830 3.868614 3.430454 6 7 8 9 10 6 C 0.000000 7 N 1.479486 0.000000 8 O 2.319926 1.225395 0.000000 9 O 2.312159 1.231473 2.183138 0.000000 10 O 2.390471 2.868849 2.613868 4.026372 0.000000 11 H 3.202153 3.850557 3.581113 4.997307 0.994561 12 N 3.767940 5.023212 5.214827 6.029282 2.884433 13 O 4.155322 5.158372 5.096549 6.245586 2.512327 14 O 4.725715 6.077295 6.356001 7.019840 4.101588 15 H 3.880348 5.357494 6.046487 5.994359 4.565889 16 N 3.746635 4.918935 5.966483 5.022805 5.620852 17 O 4.100310 4.982941 6.116420 4.801720 6.266226 18 O 4.708990 5.997143 6.980876 6.197084 6.282666 19 H 2.137647 2.622139 3.795823 2.406126 4.524875 11 12 13 14 15 11 H 0.000000 12 N 2.334269 0.000000 13 O 1.638066 1.253327 0.000000 14 O 3.530903 1.222055 2.192153 0.000000 15 H 4.503670 2.636005 3.866901 2.376714 0.000000 16 N 6.007755 4.903704 5.990125 4.999263 2.686147 17 O 6.795660 5.975247 6.989094 6.176290 3.901945 18 O 6.501414 4.984009 6.173309 4.776174 2.414269 19 H 5.291078 5.322611 6.004930 5.985659 4.302850 16 17 18 19 16 N 0.000000 17 O 1.228816 0.000000 18 O 1.228644 2.190130 0.000000 19 H 2.696769 2.420850 3.912842 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887548 1.194365 0.001296 2 6 0 -1.554683 -0.033942 -0.011572 3 6 0 -0.857112 -1.229294 -0.035352 4 6 0 0.538815 -1.200471 -0.005449 5 6 0 1.273723 0.024950 0.028728 6 6 0 0.497123 1.219841 -0.003604 7 7 0 1.146746 2.548439 -0.044804 8 8 0 2.290089 2.612477 -0.480987 9 8 0 0.500400 3.495828 0.403771 10 8 0 2.593837 0.073569 0.061218 11 1 0 2.927446 -0.862327 0.105422 12 7 0 1.242161 -2.473705 -0.004531 13 8 0 2.469731 -2.429005 0.244274 14 8 0 0.595362 -3.503224 -0.127652 15 1 0 -1.376421 -2.177646 -0.066945 16 7 0 -3.025000 -0.057596 -0.012530 17 8 0 -3.598744 1.029038 -0.006693 18 8 0 -3.565736 -1.160735 -0.028437 19 1 0 -1.439790 2.123725 0.026355 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5623872 0.5204738 0.2725461 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1104.6841648249 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.54D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000864 0.001225 0.001198 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.952699868 A.U. after 17 cycles NFock= 17 Conv=0.74D-08 -V/T= 2.0087 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 0.002177982 0.001242238 0.001786720 2 6 0.001308746 -0.000606536 -0.003014433 3 6 0.003728869 0.000033342 -0.001139941 4 6 -0.006664577 -0.002593242 -0.001672302 5 6 0.003403904 -0.005637223 -0.001007581 6 6 0.000874333 -0.000799214 0.000626354 7 7 0.004486446 0.008705115 -0.002284984 8 8 -0.003071837 -0.002765063 0.001266358 9 8 -0.000686035 -0.003356746 0.002916008 10 8 -0.005832396 0.000473146 -0.002107234 11 1 -0.002621882 0.001860687 0.000559759 12 7 -0.005148193 0.015556015 -0.002340096 13 8 0.004078657 -0.007240765 0.011175734 14 8 0.005207147 -0.004004623 -0.004600311 15 1 -0.000426784 0.000216760 0.000533263 16 7 0.002175533 -0.001573464 -0.001962499 17 8 -0.000234286 0.000534623 0.002019355 18 8 -0.001778832 0.000539247 -0.000350537 19 1 -0.000976796 -0.000584297 -0.000403633 ------------------------------------------------------------------- Cartesian Forces: Max 0.015556015 RMS 0.003926127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016087421 RMS 0.003672612 Search for a local minimum. Step number 12 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 8 7 9 10 12 11 DE= 1.57D-03 DEPred=-1.51D-03 R=-1.04D+00 Trust test=-1.04D+00 RLast= 5.40D-01 DXMaxT set to 5.30D-02 ITU= -1 1 0 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71511. Iteration 1 RMS(Cart)= 0.06104868 RMS(Int)= 0.00443286 Iteration 2 RMS(Cart)= 0.00481326 RMS(Int)= 0.00017305 Iteration 3 RMS(Cart)= 0.00003324 RMS(Int)= 0.00017170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64155 -0.00439 -0.00422 0.00000 -0.00421 2.63734 R2 2.61711 -0.00282 -0.00396 0.00000 -0.00396 2.61315 R3 2.04345 0.00103 0.00207 0.00000 0.00207 2.04552 R4 2.61578 -0.00156 -0.00052 0.00000 -0.00051 2.61527 R5 2.77886 -0.00031 -0.00136 0.00000 -0.00136 2.77749 R6 2.63909 -0.00360 -0.00548 0.00000 -0.00548 2.63361 R7 2.04410 0.00053 0.00086 0.00000 0.00086 2.04496 R8 2.70100 0.00298 -0.00415 0.00000 -0.00416 2.69683 R9 2.74877 0.00570 0.00842 0.00000 0.00842 2.75719 R10 2.69372 -0.00256 -0.00860 0.00000 -0.00862 2.68510 R11 2.49710 -0.00646 -0.00158 0.00000 -0.00158 2.49552 R12 2.79582 -0.00206 -0.00498 0.00000 -0.00498 2.79084 R13 2.31566 -0.00193 -0.00151 0.00000 -0.00151 2.31415 R14 2.32715 -0.00195 -0.00271 0.00000 -0.00271 2.32443 R15 1.87945 -0.00154 -0.00336 0.00000 -0.00336 1.87608 R16 2.36844 -0.00345 -0.00626 0.00000 -0.00626 2.36218 R17 2.30935 -0.00457 -0.00159 0.00000 -0.00159 2.30776 R18 2.32213 -0.00090 0.00008 0.00000 0.00008 2.32220 R19 2.32180 -0.00044 0.00028 0.00000 0.00028 2.32208 A1 2.08669 -0.00009 -0.00466 0.00000 -0.00461 2.08208 A2 2.10794 -0.00009 -0.00271 0.00000 -0.00273 2.10521 A3 2.08849 0.00018 0.00742 0.00000 0.00740 2.09589 A4 2.11585 0.00060 0.00230 0.00000 0.00237 2.11822 A5 2.08442 -0.00045 -0.00145 0.00000 -0.00147 2.08295 A6 2.08287 -0.00015 -0.00083 0.00000 -0.00085 2.08201 A7 2.07777 0.00080 -0.00132 0.00000 -0.00128 2.07650 A8 2.11259 -0.00084 -0.00282 0.00000 -0.00284 2.10975 A9 2.09278 0.00005 0.00415 0.00000 0.00413 2.09691 A10 2.13193 -0.00140 -0.00007 0.00000 -0.00005 2.13189 A11 2.05474 -0.00916 -0.00867 0.00000 -0.00868 2.04605 A12 2.09651 0.01055 0.00874 0.00000 0.00873 2.10523 A13 2.02418 -0.00093 -0.00012 0.00000 0.00001 2.02419 A14 2.14814 0.00556 0.01330 0.00000 0.01342 2.16156 A15 2.11063 -0.00459 -0.01352 0.00000 -0.01341 2.09722 A16 2.12847 0.00106 0.00459 0.00000 0.00461 2.13308 A17 2.04387 -0.00345 -0.00095 0.00000 -0.00096 2.04291 A18 2.11084 0.00239 -0.00364 0.00000 -0.00366 2.10719 A19 2.05616 0.00158 -0.00146 0.00000 -0.00112 2.05504 A20 2.03784 -0.00303 -0.00477 0.00000 -0.00443 2.03341 A21 2.18850 0.00172 0.00530 0.00000 0.00564 2.19414 A22 1.87714 -0.00413 -0.00320 0.00000 -0.00320 1.87394 A23 2.02919 0.01609 0.02179 0.00000 0.02261 2.05180 A24 2.07308 -0.00177 -0.00104 0.00000 -0.00022 2.07286 A25 2.17541 -0.01301 -0.01773 0.00000 -0.01691 2.15850 A26 2.04050 0.00148 0.00319 0.00000 0.00320 2.04370 A27 2.04261 0.00133 0.00351 0.00000 0.00353 2.04614 A28 2.20004 -0.00280 -0.00672 0.00000 -0.00671 2.19333 D1 -0.00522 0.00035 0.02527 0.00000 0.02526 0.02003 D2 -3.13675 0.00017 0.01398 0.00000 0.01396 -3.12279 D3 -3.13461 0.00013 0.01745 0.00000 0.01745 -3.11716 D4 0.01705 -0.00005 0.00615 0.00000 0.00616 0.02321 D5 -0.04153 0.00026 0.00952 0.00000 0.00954 -0.03199 D6 3.09953 0.00051 0.00624 0.00000 0.00630 3.10582 D7 3.08799 0.00047 0.01724 0.00000 0.01723 3.10523 D8 -0.05413 0.00072 0.01397 0.00000 0.01399 -0.04014 D9 0.03370 -0.00047 -0.03028 0.00000 -0.03029 0.00341 D10 -3.11819 -0.00023 -0.02913 0.00000 -0.02911 3.13589 D11 -3.11795 -0.00029 -0.01899 0.00000 -0.01901 -3.13696 D12 0.01335 -0.00004 -0.01784 0.00000 -0.01783 -0.00448 D13 0.00454 -0.00042 -0.00383 0.00000 -0.00383 0.00071 D14 3.13759 0.00060 0.01045 0.00000 0.01045 -3.13514 D15 -3.12718 -0.00061 -0.01491 0.00000 -0.01491 3.14110 D16 0.00587 0.00041 -0.00062 0.00000 -0.00062 0.00525 D17 -0.01677 -0.00002 0.00089 0.00000 0.00093 -0.01584 D18 3.12058 0.00058 -0.00026 0.00000 -0.00020 3.12038 D19 3.13500 -0.00026 -0.00020 0.00000 -0.00020 3.13480 D20 -0.01084 0.00035 -0.00136 0.00000 -0.00133 -0.01217 D21 -0.02664 0.00065 0.03127 0.00000 0.03127 0.00464 D22 3.13808 -0.00114 -0.01424 0.00000 -0.01410 3.12399 D23 3.11930 0.00008 0.03251 0.00000 0.03249 -3.13140 D24 0.00083 -0.00171 -0.01300 0.00000 -0.01288 -0.01205 D25 -2.94256 -0.00695 -0.18788 0.00000 -0.18789 -3.13045 D26 0.09169 0.00493 -0.07356 0.00000 -0.07356 0.01813 D27 0.19488 -0.00639 -0.18904 0.00000 -0.18903 0.00585 D28 -3.05406 0.00549 -0.07471 0.00000 -0.07470 -3.12876 D29 0.05599 -0.00075 -0.03636 0.00000 -0.03637 0.01962 D30 -3.08505 -0.00101 -0.03297 0.00000 -0.03301 -3.11806 D31 -3.10819 0.00114 0.00744 0.00000 0.00758 -3.10061 D32 0.03395 0.00089 0.01082 0.00000 0.01095 0.04490 D33 -0.05139 -0.00070 0.04469 0.00000 0.04469 -0.00669 D34 3.11444 -0.00263 -0.00267 0.00000 -0.00267 3.11177 D35 -2.73296 0.00381 0.14782 0.00000 0.14782 -2.58515 D36 0.44610 -0.00373 0.07556 0.00000 0.07554 0.52165 D37 0.40810 0.00405 0.14461 0.00000 0.14463 0.55273 D38 -2.69602 -0.00349 0.07235 0.00000 0.07235 -2.62366 Item Value Threshold Converged? Maximum Force 0.016087 0.000450 NO RMS Force 0.003673 0.000300 NO Maximum Displacement 0.311323 0.001800 NO RMS Displacement 0.061477 0.001200 NO Predicted change in Energy=-1.982160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032837 0.028302 -0.035498 2 6 0 -0.015845 0.035323 1.359998 3 6 0 1.174359 0.018210 2.065983 4 6 0 2.376799 -0.002359 1.361733 5 6 0 2.421215 -0.025497 -0.064490 6 6 0 1.163967 -0.020415 -0.726490 7 7 0 1.086877 -0.072681 -2.200399 8 8 0 1.964749 -0.684573 -2.795848 9 8 0 0.116125 0.476438 -2.719148 10 8 0 3.540280 -0.026060 -0.765637 11 1 0 4.294340 -0.001620 -0.120339 12 7 0 3.608645 0.007573 2.143564 13 8 0 4.690798 0.001580 1.517908 14 8 0 3.531171 0.013690 3.362301 15 1 0 1.178465 0.029114 3.148064 16 7 0 -1.287955 0.063001 2.095688 17 8 0 -2.319998 0.078033 1.428791 18 8 0 -1.227668 0.075377 3.322937 19 1 0 -0.970180 0.064623 -0.575641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395618 0.000000 3 C 2.423561 1.383940 0.000000 4 C 2.785595 2.392941 1.393647 0.000000 5 C 2.454813 2.823495 2.468902 1.427102 0.000000 6 C 1.382817 2.397602 2.792759 2.414945 1.420894 7 N 2.439416 3.728818 4.268246 3.789146 2.518887 8 O 3.481102 4.659620 4.975542 4.233282 2.846587 9 O 2.724884 4.105050 4.922124 4.689721 3.551420 10 O 3.647358 4.143443 3.690205 2.424862 1.320573 11 H 4.328113 4.557462 3.809814 2.423531 1.874110 12 N 4.243718 3.708325 2.435546 1.459043 2.507307 13 O 4.972576 4.709411 3.558933 2.319267 2.766898 14 O 4.924166 4.073205 2.689800 2.309785 3.602282 15 H 3.406218 2.150254 1.082144 2.151273 3.444984 16 N 2.473556 1.469786 2.462900 3.738099 4.293267 17 O 2.716196 2.305575 3.552481 4.697963 4.971891 18 O 3.564958 2.307217 2.711630 4.104211 4.979878 19 H 1.082444 2.158313 3.402848 3.867838 3.430883 6 7 8 9 10 6 C 0.000000 7 N 1.476849 0.000000 8 O 2.316161 1.224594 0.000000 9 O 2.305542 1.230037 2.184317 0.000000 10 O 2.376642 2.842517 2.652865 3.974110 0.000000 11 H 3.188575 3.823548 3.612723 4.943666 0.992781 12 N 3.770205 5.023522 5.251596 6.005290 2.910199 13 O 4.180471 5.178761 5.148849 6.253460 2.557154 14 O 4.724725 6.076649 6.392500 6.990043 4.128140 15 H 3.874897 5.350215 6.038020 5.979368 4.571463 16 N 3.739461 4.910662 5.921661 5.032397 5.613107 17 O 4.097918 4.980012 6.065327 4.826885 6.258530 18 O 4.703930 5.990516 6.943240 6.202695 6.281724 19 H 2.141161 2.624914 3.755585 2.438088 4.515370 11 12 13 14 15 11 H 0.000000 12 N 2.365486 0.000000 13 O 1.685540 1.250014 0.000000 14 O 3.565312 1.221212 2.178685 0.000000 15 H 4.515760 2.629688 3.872292 2.362490 0.000000 16 N 6.006411 4.897148 6.006920 4.983042 2.681766 17 O 6.793792 5.971991 7.011778 6.162692 3.898401 18 O 6.508046 4.978498 6.188038 4.759401 2.412922 19 H 5.284587 5.325690 6.036024 5.980982 4.299292 16 17 18 19 16 N 0.000000 17 O 1.228857 0.000000 18 O 1.228791 2.186546 0.000000 19 H 2.690164 2.416596 3.907087 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887068 1.194217 0.006431 2 6 0 -1.547665 -0.034880 -0.019637 3 6 0 -0.847923 -1.228887 -0.019634 4 6 0 0.544973 -1.195087 0.011191 5 6 0 1.274723 0.031261 0.023652 6 6 0 0.495519 1.219350 0.008648 7 7 0 1.143167 2.546480 -0.010332 8 8 0 2.221330 2.646558 -0.582329 9 8 0 0.525190 3.466571 0.523079 10 8 0 2.592482 0.102588 0.072007 11 1 0 2.938704 -0.827366 0.102502 12 7 0 1.243436 -2.475813 0.037589 13 8 0 2.492593 -2.452608 0.077644 14 8 0 0.585795 -3.504511 0.012164 15 1 0 -1.368288 -2.177587 -0.034652 16 7 0 -3.016953 -0.062488 -0.046111 17 8 0 -3.597237 1.020729 -0.044605 18 8 0 -3.558486 -1.165408 -0.061540 19 1 0 -1.446658 2.120522 0.028875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5600051 0.5218702 0.2730981 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1104.7911435991 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000287 0.000404 -0.000130 Ang= 0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000568 -0.000840 -0.001326 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.954601776 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0087 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 0.000309593 0.000457188 0.000884749 2 6 0.000544718 -0.000581441 -0.000959038 3 6 0.000899142 0.000307526 -0.000268231 4 6 -0.001857640 0.000665507 -0.000252976 5 6 0.001893178 -0.001264508 -0.000252242 6 6 0.000799322 0.000499454 -0.000307717 7 7 -0.000527483 -0.000910378 -0.000712219 8 8 -0.000078873 0.000406601 0.000500556 9 8 0.000218326 0.000202516 0.000995912 10 8 -0.001890018 0.000684737 0.000220285 11 1 -0.000885567 -0.000191113 0.000913523 12 7 -0.001198984 -0.001256553 -0.001204583 13 8 0.000460773 0.000568666 0.002514972 14 8 0.001376913 0.000311694 -0.001815266 15 1 -0.000072764 -0.000009669 0.000122645 16 7 0.000260834 0.000987380 -0.000431785 17 8 0.000227237 -0.000333258 0.000628988 18 8 -0.000367857 -0.000320396 -0.000354923 19 1 -0.000110848 -0.000223956 -0.000222650 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514972 RMS 0.000853959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002953430 RMS 0.000762000 Search for a local minimum. Step number 13 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 10 12 11 13 ITU= 0 -1 1 0 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00582 0.00720 0.02098 0.02168 Eigenvalues --- 0.02178 0.02551 0.02611 0.02768 0.02791 Eigenvalues --- 0.02815 0.02822 0.04883 0.09885 0.10733 Eigenvalues --- 0.11080 0.15893 0.15935 0.16030 0.22850 Eigenvalues --- 0.23483 0.24203 0.24708 0.24938 0.25000 Eigenvalues --- 0.25000 0.25006 0.25097 0.25205 0.25818 Eigenvalues --- 0.26013 0.31291 0.33432 0.33558 0.34052 Eigenvalues --- 0.34513 0.41086 0.49197 0.50277 0.52166 Eigenvalues --- 0.54418 0.55806 0.56006 0.57595 0.68672 Eigenvalues --- 0.90723 0.94565 0.94668 0.94738 0.94835 Eigenvalues --- 0.96038 RFO step: Lambda=-1.68397202D-04 EMin= 3.04958412D-03 Quartic linear search produced a step of 0.00139. Iteration 1 RMS(Cart)= 0.01006057 RMS(Int)= 0.00009264 Iteration 2 RMS(Cart)= 0.00010177 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63734 -0.00110 0.00000 -0.00121 -0.00121 2.63613 R2 2.61315 -0.00051 0.00000 -0.00051 -0.00051 2.61263 R3 2.04552 0.00020 0.00000 0.00028 0.00028 2.04581 R4 2.61527 -0.00044 0.00000 -0.00070 -0.00070 2.61456 R5 2.77749 -0.00018 0.00000 -0.00076 -0.00076 2.77673 R6 2.63361 -0.00124 0.00000 -0.00140 -0.00140 2.63221 R7 2.04496 0.00012 0.00000 0.00008 0.00008 2.04504 R8 2.69683 -0.00092 0.00000 -0.00087 -0.00087 2.69596 R9 2.75719 0.00027 0.00000 -0.00091 -0.00091 2.75628 R10 2.68510 -0.00068 0.00000 0.00017 0.00018 2.68528 R11 2.49552 -0.00295 0.00000 -0.00576 -0.00576 2.48976 R12 2.79084 -0.00075 0.00000 -0.00192 -0.00192 2.78892 R13 2.31415 -0.00050 0.00000 -0.00034 -0.00034 2.31381 R14 2.32443 -0.00050 0.00000 -0.00014 -0.00014 2.32429 R15 1.87608 -0.00009 0.00000 0.00073 0.00073 1.87681 R16 2.36218 -0.00086 0.00000 0.00025 0.00025 2.36243 R17 2.30776 -0.00190 0.00000 -0.00169 -0.00169 2.30606 R18 2.32220 -0.00054 0.00000 -0.00036 -0.00036 2.32184 R19 2.32208 -0.00037 0.00000 -0.00023 -0.00023 2.32185 A1 2.08208 0.00002 0.00000 0.00066 0.00066 2.08274 A2 2.10521 0.00013 0.00000 0.00072 0.00072 2.10593 A3 2.09589 -0.00016 0.00000 -0.00137 -0.00137 2.09452 A4 2.11822 0.00020 0.00000 0.00073 0.00072 2.11895 A5 2.08295 -0.00013 0.00000 -0.00047 -0.00047 2.08248 A6 2.08201 -0.00008 0.00000 -0.00026 -0.00026 2.08175 A7 2.07650 -0.00034 0.00000 -0.00152 -0.00151 2.07498 A8 2.10975 0.00010 0.00000 0.00062 0.00062 2.11037 A9 2.09691 0.00024 0.00000 0.00090 0.00090 2.09780 A10 2.13189 0.00037 0.00000 0.00157 0.00157 2.13346 A11 2.04605 -0.00050 0.00000 -0.00035 -0.00034 2.04571 A12 2.10523 0.00013 0.00000 -0.00121 -0.00122 2.10401 A13 2.02419 -0.00002 0.00000 -0.00033 -0.00033 2.02386 A14 2.16156 -0.00054 -0.00001 -0.00390 -0.00392 2.15763 A15 2.09722 0.00056 0.00001 0.00406 0.00405 2.10127 A16 2.13308 -0.00023 0.00000 -0.00112 -0.00112 2.13196 A17 2.04291 -0.00094 0.00000 -0.00375 -0.00375 2.03916 A18 2.10719 0.00116 0.00000 0.00488 0.00488 2.11207 A19 2.05504 0.00021 0.00000 0.00140 0.00139 2.05643 A20 2.03341 -0.00112 0.00000 -0.00393 -0.00393 2.02948 A21 2.19414 0.00093 0.00000 0.00272 0.00271 2.19685 A22 1.87394 -0.00238 0.00000 -0.01323 -0.01322 1.86072 A23 2.05180 0.00283 -0.00001 0.00794 0.00792 2.05972 A24 2.07286 0.00005 0.00000 0.00120 0.00119 2.07405 A25 2.15850 -0.00287 0.00001 -0.00909 -0.00909 2.14941 A26 2.04370 0.00036 0.00000 0.00117 0.00116 2.04486 A27 2.04614 0.00022 0.00000 0.00070 0.00069 2.04683 A28 2.19333 -0.00058 0.00000 -0.00183 -0.00184 2.19149 D1 0.02003 0.00007 -0.00001 0.00095 0.00093 0.02096 D2 -3.12279 -0.00001 -0.00001 -0.00135 -0.00136 -3.12414 D3 -3.11716 -0.00002 -0.00001 -0.00139 -0.00140 -3.11856 D4 0.02321 -0.00010 0.00000 -0.00368 -0.00368 0.01952 D5 -0.03199 0.00004 -0.00001 -0.00010 -0.00010 -0.03209 D6 3.10582 0.00005 0.00000 0.00103 0.00103 3.10685 D7 3.10523 0.00014 -0.00001 0.00222 0.00221 3.10744 D8 -0.04014 0.00014 -0.00001 0.00335 0.00334 -0.03680 D9 0.00341 -0.00009 0.00002 -0.00055 -0.00054 0.00287 D10 3.13589 -0.00006 0.00002 0.00032 0.00034 3.13623 D11 -3.13696 -0.00001 0.00001 0.00174 0.00175 -3.13521 D12 -0.00448 0.00002 0.00001 0.00262 0.00263 -0.00185 D13 0.00071 0.00039 0.00000 0.00631 0.00631 0.00702 D14 -3.13514 -0.00029 -0.00001 -0.00133 -0.00134 -3.13648 D15 3.14110 0.00031 0.00001 0.00406 0.00407 -3.13801 D16 0.00525 -0.00037 0.00000 -0.00358 -0.00358 0.00167 D17 -0.01584 0.00000 0.00000 -0.00067 -0.00067 -0.01650 D18 3.12038 -0.00001 0.00000 0.00151 0.00152 3.12190 D19 3.13480 -0.00003 0.00000 -0.00154 -0.00154 3.13326 D20 -0.01217 -0.00004 0.00000 0.00064 0.00065 -0.01153 D21 0.00464 0.00010 -0.00002 0.00142 0.00140 0.00603 D22 3.12399 -0.00021 0.00001 -0.00755 -0.00752 3.11647 D23 -3.13140 0.00011 -0.00002 -0.00084 -0.00086 -3.13226 D24 -0.01205 -0.00020 0.00001 -0.00980 -0.00978 -0.02183 D25 -3.13045 0.00058 0.00010 0.02698 0.02709 -3.10336 D26 0.01813 -0.00032 0.00004 0.01852 0.01856 0.03668 D27 0.00585 0.00057 0.00010 0.02914 0.02924 0.03509 D28 -3.12876 -0.00033 0.00004 0.02067 0.02071 -3.10805 D29 0.01962 -0.00012 0.00002 -0.00103 -0.00101 0.01861 D30 -3.11806 -0.00012 0.00002 -0.00218 -0.00217 -3.12022 D31 -3.10061 0.00019 0.00000 0.00769 0.00771 -3.09290 D32 0.04490 0.00019 -0.00001 0.00654 0.00655 0.05145 D33 -0.00669 0.00035 -0.00002 0.00319 0.00317 -0.00353 D34 3.11177 0.00001 0.00000 -0.00619 -0.00619 3.10559 D35 -2.58515 -0.00026 -0.00008 -0.01584 -0.01592 -2.60107 D36 0.52165 0.00022 -0.00004 -0.01037 -0.01042 0.51123 D37 0.55273 -0.00026 -0.00008 -0.01474 -0.01482 0.53791 D38 -2.62366 0.00022 -0.00004 -0.00928 -0.00931 -2.63298 Item Value Threshold Converged? Maximum Force 0.002953 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.044627 0.001800 NO RMS Displacement 0.010064 0.001200 NO Predicted change in Energy=-8.452292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030487 0.027882 -0.037045 2 6 0 -0.013465 0.036648 1.357802 3 6 0 1.175899 0.019070 2.064456 4 6 0 2.377095 -0.004424 1.359638 5 6 0 2.422537 -0.030893 -0.066034 6 6 0 1.165511 -0.024196 -0.728645 7 7 0 1.081867 -0.076627 -2.201174 8 8 0 1.963855 -0.676139 -2.802731 9 8 0 0.102943 0.466403 -2.710717 10 8 0 3.542170 -0.025910 -0.760490 11 1 0 4.284808 0.002116 -0.101641 12 7 0 3.608904 0.003123 2.140657 13 8 0 4.695621 0.024481 1.523036 14 8 0 3.533642 -0.009926 3.358580 15 1 0 1.179926 0.031025 3.146570 16 7 0 -1.285460 0.069659 2.092666 17 8 0 -2.317890 0.080502 1.426643 18 8 0 -1.226575 0.081980 3.319861 19 1 0 -0.967595 0.063290 -0.577956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394978 0.000000 3 C 2.423170 1.383567 0.000000 4 C 2.783562 2.390914 1.392908 0.000000 5 C 2.453900 2.822407 2.468925 1.426642 0.000000 6 C 1.382546 2.397279 2.793455 2.414384 1.420990 7 N 2.435511 3.725439 4.267740 3.789751 2.521569 8 O 3.481676 4.661319 4.979328 4.236424 2.848902 9 O 2.712680 4.092810 4.914634 4.686282 3.552769 10 O 3.645565 4.139277 3.685320 2.419257 1.317524 11 H 4.315855 4.539418 3.789139 2.403070 1.862903 12 N 4.241245 3.706149 2.434249 1.458560 2.505615 13 O 4.976943 4.712001 3.561124 2.324456 2.774008 14 O 4.922877 4.072746 2.689712 2.309416 3.600414 15 H 3.405952 2.150327 1.082187 2.151185 3.445104 16 N 2.472320 1.469382 2.462041 3.735924 4.291776 17 O 2.716130 2.305870 3.552062 4.696232 4.971131 18 O 3.564038 2.307242 2.711436 4.103216 4.979262 19 H 1.082594 2.158294 3.402773 3.865981 3.429859 6 7 8 9 10 6 C 0.000000 7 N 1.475835 0.000000 8 O 2.316078 1.224413 0.000000 9 O 2.301815 1.229963 2.185603 0.000000 10 O 2.376873 2.851531 2.661695 3.984224 0.000000 11 H 3.181798 3.830544 3.625292 4.950842 0.993166 12 N 3.768793 5.024318 5.254014 6.003517 2.902060 13 O 4.187376 5.190297 5.163882 6.262001 2.558805 14 O 4.723733 6.076720 6.392952 6.988059 4.119110 15 H 3.875635 5.349726 6.042252 5.971370 4.566022 16 N 3.738430 4.905375 5.922767 5.015731 5.608533 17 O 4.097598 4.974344 6.065761 4.809064 6.255811 18 O 4.703589 5.986309 6.945482 6.187348 6.277088 19 H 2.140210 2.618150 3.753635 2.420170 4.514338 11 12 13 14 15 11 H 0.000000 12 N 2.341954 0.000000 13 O 1.675961 1.250147 0.000000 14 O 3.540837 1.220317 2.172695 0.000000 15 H 4.493551 2.629177 3.872469 2.363600 0.000000 16 N 5.987272 4.895051 6.008315 4.983234 2.681480 17 O 6.777714 5.970150 7.014398 6.162872 3.898117 18 O 6.487557 4.977810 6.189047 4.761262 2.413270 19 H 5.274310 5.323421 6.040504 5.980202 4.299416 16 17 18 19 16 N 0.000000 17 O 1.228665 0.000000 18 O 1.228669 2.185234 0.000000 19 H 2.689480 2.417025 3.906456 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914188 1.171557 0.005931 2 6 0 -1.543706 -0.073058 -0.018671 3 6 0 -0.815486 -1.249474 -0.018992 4 6 0 0.575394 -1.179901 0.009374 5 6 0 1.275156 0.063300 0.018841 6 6 0 0.467034 1.232047 0.005263 7 7 0 1.075005 2.576702 -0.013811 8 8 0 2.156552 2.707040 -0.572789 9 8 0 0.422855 3.476755 0.512890 10 8 0 2.587921 0.161174 0.073054 11 1 0 2.940666 -0.766634 0.106545 12 7 0 1.305950 -2.442082 0.033582 13 8 0 2.553453 -2.397242 0.101342 14 8 0 0.677179 -3.486981 -0.011193 15 1 0 -1.312187 -2.210836 -0.033193 16 7 0 -3.011554 -0.136605 -0.040304 17 8 0 -3.619223 0.931265 -0.043160 18 8 0 -3.526667 -1.251969 -0.056074 19 1 0 -1.496079 2.084219 0.027342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5596961 0.5226944 0.2731611 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1105.1390355931 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.000099 0.000160 -0.012646 Ang= -1.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.954654116 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0086 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 0.000028487 0.000087882 0.000794679 2 6 0.000109727 -0.000045673 -0.000598073 3 6 0.000724333 0.000058723 0.000056085 4 6 -0.001112650 0.000091906 -0.000066273 5 6 -0.000956120 -0.000188462 -0.000112829 6 6 0.000470010 0.000046480 0.000146525 7 7 -0.000002821 0.000060971 -0.000001300 8 8 -0.000133832 0.000244384 0.000244641 9 8 0.000259751 -0.000174808 -0.000164178 10 8 -0.000357961 0.000011821 -0.000237431 11 1 0.001501795 0.000074279 0.000021917 12 7 0.000296842 -0.000079001 0.000493701 13 8 -0.000448647 -0.000110043 -0.000438556 14 8 -0.000264099 0.000056305 -0.000203724 15 1 -0.000077005 0.000012506 0.000081127 16 7 -0.000234742 -0.000212595 -0.000044707 17 8 0.000166972 0.000077702 0.000082642 18 8 0.000041605 0.000091672 -0.000033407 19 1 -0.000011643 -0.000104050 -0.000020840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001501795 RMS 0.000368728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001843245 RMS 0.000361330 Search for a local minimum. Step number 14 out of a maximum of 95 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 8 7 9 10 12 11 13 14 DE= -5.23D-05 DEPred=-8.45D-05 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 6.28D-02 DXNew= 8.9191D-02 1.8842D-01 Trust test= 6.19D-01 RLast= 6.28D-02 DXMaxT set to 8.92D-02 ITU= 1 0 -1 1 0 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00283 0.00581 0.00752 0.02098 0.02153 Eigenvalues --- 0.02179 0.02503 0.02604 0.02781 0.02783 Eigenvalues --- 0.02813 0.02817 0.04975 0.09823 0.10775 Eigenvalues --- 0.11104 0.15889 0.15982 0.18846 0.21833 Eigenvalues --- 0.23248 0.24234 0.24660 0.24920 0.24999 Eigenvalues --- 0.25000 0.25010 0.25098 0.25393 0.25965 Eigenvalues --- 0.29292 0.32198 0.33435 0.33613 0.34170 Eigenvalues --- 0.34470 0.41355 0.49246 0.50445 0.52470 Eigenvalues --- 0.55161 0.55792 0.55974 0.58661 0.68558 Eigenvalues --- 0.90522 0.94564 0.94669 0.94737 0.94789 Eigenvalues --- 0.95528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.72141314D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76533 0.23467 Iteration 1 RMS(Cart)= 0.00407518 RMS(Int)= 0.00001348 Iteration 2 RMS(Cart)= 0.00001400 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63613 -0.00047 0.00028 -0.00113 -0.00084 2.63528 R2 2.61263 0.00019 0.00012 0.00009 0.00021 2.61284 R3 2.04581 0.00002 -0.00007 0.00016 0.00010 2.04590 R4 2.61456 -0.00007 0.00017 -0.00026 -0.00010 2.61446 R5 2.77673 0.00002 0.00018 -0.00011 0.00007 2.77680 R6 2.63221 -0.00067 0.00033 -0.00152 -0.00119 2.63102 R7 2.04504 0.00008 -0.00002 0.00023 0.00021 2.04525 R8 2.69596 -0.00018 0.00020 -0.00075 -0.00055 2.69541 R9 2.75628 -0.00043 0.00021 -0.00087 -0.00065 2.75563 R10 2.68528 -0.00073 -0.00004 -0.00119 -0.00124 2.68405 R11 2.48976 0.00109 0.00135 -0.00033 0.00103 2.49079 R12 2.78892 -0.00009 0.00045 -0.00090 -0.00045 2.78847 R13 2.31381 -0.00034 0.00008 -0.00045 -0.00037 2.31344 R14 2.32429 -0.00021 0.00003 -0.00032 -0.00029 2.32401 R15 1.87681 0.00114 -0.00017 0.00155 0.00138 1.87819 R16 2.36243 -0.00017 -0.00006 -0.00035 -0.00041 2.36202 R17 2.30606 -0.00019 0.00040 -0.00078 -0.00039 2.30568 R18 2.32184 -0.00019 0.00009 -0.00032 -0.00023 2.32161 R19 2.32185 -0.00003 0.00005 -0.00013 -0.00008 2.32177 A1 2.08274 0.00006 -0.00015 0.00046 0.00030 2.08304 A2 2.10593 -0.00002 -0.00017 0.00018 0.00001 2.10594 A3 2.09452 -0.00004 0.00032 -0.00063 -0.00031 2.09421 A4 2.11895 -0.00001 -0.00017 0.00035 0.00018 2.11913 A5 2.08248 0.00004 0.00011 -0.00010 0.00001 2.08249 A6 2.08175 -0.00003 0.00006 -0.00026 -0.00020 2.08155 A7 2.07498 -0.00033 0.00036 -0.00167 -0.00131 2.07367 A8 2.11037 0.00009 -0.00015 0.00037 0.00022 2.11060 A9 2.09780 0.00024 -0.00021 0.00131 0.00110 2.09890 A10 2.13346 0.00056 -0.00037 0.00222 0.00185 2.13531 A11 2.04571 0.00001 0.00008 -0.00032 -0.00024 2.04547 A12 2.10401 -0.00057 0.00029 -0.00189 -0.00161 2.10241 A13 2.02386 -0.00030 0.00008 -0.00099 -0.00092 2.02294 A14 2.15763 0.00055 0.00092 0.00058 0.00151 2.15914 A15 2.10127 -0.00026 -0.00095 0.00030 -0.00065 2.10063 A16 2.13196 0.00001 0.00026 -0.00031 -0.00005 2.13191 A17 2.03916 0.00055 0.00088 0.00029 0.00117 2.04033 A18 2.11207 -0.00056 -0.00115 0.00002 -0.00112 2.11095 A19 2.05643 -0.00037 -0.00033 -0.00071 -0.00103 2.05540 A20 2.02948 0.00051 0.00092 -0.00005 0.00088 2.03036 A21 2.19685 -0.00014 -0.00064 0.00083 0.00019 2.19704 A22 1.86072 0.00184 0.00310 0.00367 0.00678 1.86750 A23 2.05972 -0.00074 -0.00186 0.00103 -0.00083 2.05890 A24 2.07405 0.00006 -0.00028 0.00032 0.00005 2.07410 A25 2.14941 0.00069 0.00213 -0.00136 0.00078 2.15019 A26 2.04486 0.00001 -0.00027 0.00049 0.00022 2.04508 A27 2.04683 -0.00006 -0.00016 0.00012 -0.00004 2.04679 A28 2.19149 0.00005 0.00043 -0.00061 -0.00018 2.19132 D1 0.02096 -0.00002 -0.00022 0.00033 0.00011 0.02108 D2 -3.12414 -0.00003 0.00032 -0.00127 -0.00095 -3.12510 D3 -3.11856 -0.00003 0.00033 -0.00098 -0.00066 -3.11921 D4 0.01952 -0.00004 0.00086 -0.00258 -0.00172 0.01780 D5 -0.03209 0.00006 0.00002 0.00211 0.00213 -0.02996 D6 3.10685 0.00003 -0.00024 0.00093 0.00069 3.10754 D7 3.10744 0.00007 -0.00052 0.00341 0.00289 3.11033 D8 -0.03680 0.00004 -0.00078 0.00224 0.00145 -0.03535 D9 0.00287 -0.00005 0.00013 -0.00205 -0.00192 0.00094 D10 3.13623 0.00001 -0.00008 -0.00046 -0.00054 3.13569 D11 -3.13521 -0.00004 -0.00041 -0.00045 -0.00086 -3.13607 D12 -0.00185 0.00002 -0.00062 0.00114 0.00052 -0.00133 D13 0.00702 -0.00008 -0.00148 0.00245 0.00097 0.00798 D14 -3.13648 0.00010 0.00031 0.00199 0.00231 -3.13417 D15 -3.13801 -0.00009 -0.00095 0.00088 -0.00007 -3.13809 D16 0.00167 0.00009 0.00084 0.00043 0.00127 0.00294 D17 -0.01650 0.00007 0.00016 0.00141 0.00156 -0.01494 D18 3.12190 0.00010 -0.00036 0.00268 0.00232 3.12422 D19 3.13326 0.00001 0.00036 -0.00017 0.00019 3.13345 D20 -0.01153 0.00005 -0.00015 0.00110 0.00095 -0.01058 D21 0.00603 -0.00002 -0.00033 0.00087 0.00054 0.00657 D22 3.11647 -0.00006 0.00176 -0.00323 -0.00147 3.11500 D23 -3.13226 -0.00006 0.00020 -0.00045 -0.00025 -3.13251 D24 -0.02183 -0.00010 0.00229 -0.00454 -0.00225 -0.02408 D25 -3.10336 -0.00013 -0.00636 -0.00072 -0.00707 -3.11044 D26 0.03668 -0.00008 -0.00435 -0.00331 -0.00766 0.02902 D27 0.03509 -0.00009 -0.00686 0.00054 -0.00632 0.02877 D28 -3.10805 -0.00004 -0.00486 -0.00205 -0.00691 -3.11496 D29 0.01861 -0.00004 0.00024 -0.00264 -0.00240 0.01621 D30 -3.12022 0.00000 0.00051 -0.00142 -0.00091 -3.12113 D31 -3.09290 -0.00003 -0.00181 0.00130 -0.00051 -3.09342 D32 0.05145 0.00001 -0.00154 0.00252 0.00098 0.05243 D33 -0.00353 -0.00002 -0.00074 0.00423 0.00349 -0.00004 D34 3.10559 -0.00006 0.00145 -0.00006 0.00140 3.10698 D35 -2.60107 -0.00010 0.00374 -0.01025 -0.00651 -2.60758 D36 0.51123 0.00001 0.00244 -0.00768 -0.00523 0.50600 D37 0.53791 -0.00014 0.00348 -0.01141 -0.00794 0.52997 D38 -2.63298 -0.00003 0.00219 -0.00884 -0.00665 -2.63963 Item Value Threshold Converged? Maximum Force 0.001843 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.018436 0.001800 NO RMS Displacement 0.004077 0.001200 NO Predicted change in Energy=-1.563273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030660 0.027402 -0.035947 2 6 0 -0.013836 0.036206 1.358455 3 6 0 1.175283 0.020128 2.065456 4 6 0 2.375219 -0.004205 1.359768 5 6 0 2.421851 -0.031147 -0.065566 6 6 0 1.165375 -0.023325 -0.727806 7 7 0 1.083292 -0.074983 -2.200210 8 8 0 1.970548 -0.667627 -2.800428 9 8 0 0.102003 0.462212 -2.711024 10 8 0 3.541466 -0.025382 -0.761074 11 1 0 4.289582 0.000280 -0.107247 12 7 0 3.607322 0.001947 2.139689 13 8 0 4.692982 0.014725 1.520412 14 8 0 3.532947 -0.003266 3.357522 15 1 0 1.179208 0.032603 3.147676 16 7 0 -1.285962 0.069001 2.093177 17 8 0 -2.318375 0.078585 1.427332 18 8 0 -1.227137 0.083886 3.320304 19 1 0 -0.967804 0.061023 -0.577013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394531 0.000000 3 C 2.422859 1.383515 0.000000 4 C 2.781596 2.389397 1.392277 0.000000 5 C 2.453389 2.822223 2.469377 1.426351 0.000000 6 C 1.382658 2.397200 2.793618 2.412893 1.420336 7 N 2.436269 3.725607 4.267719 3.787813 2.519993 8 O 3.482852 4.661487 4.978181 4.232153 2.843985 9 O 2.713429 4.093355 4.915499 4.685766 3.552963 10 O 3.645364 4.139609 3.686485 2.420444 1.318067 11 H 4.320916 4.546315 3.797353 2.411833 1.868460 12 N 4.238980 3.704630 2.433240 1.458215 2.503914 13 O 4.973450 4.709653 3.559678 2.323400 2.770463 14 O 4.920962 4.071547 2.688598 2.308972 3.599006 15 H 3.405769 2.150507 1.082299 2.151375 3.445744 16 N 2.471979 1.469421 2.461886 3.734635 4.291630 17 O 2.716145 2.305957 3.551938 4.694810 4.970969 18 O 3.563589 2.307211 2.711148 4.102247 4.979203 19 H 1.082645 2.157940 3.402519 3.864088 3.429261 6 7 8 9 10 6 C 0.000000 7 N 1.475595 0.000000 8 O 2.314993 1.224218 0.000000 9 O 2.302099 1.229812 2.185403 0.000000 10 O 2.376325 2.848893 2.653155 3.983712 0.000000 11 H 3.185329 3.829681 3.616248 4.952661 0.993894 12 N 3.766467 5.021093 5.247106 6.002376 2.901639 13 O 4.183293 5.184683 5.152370 6.259583 2.555930 14 O 4.721832 6.074071 6.387708 6.986794 4.118664 15 H 3.875910 5.349828 6.041232 5.972378 4.567489 16 N 3.738385 4.905841 5.924090 5.016115 5.608896 17 O 4.097745 4.975337 6.068413 4.809510 6.256010 18 O 4.703488 5.986601 6.946461 6.187621 6.277671 19 H 2.140165 2.619211 3.756117 2.420629 4.513852 11 12 13 14 15 11 H 0.000000 12 N 2.348234 0.000000 13 O 1.676965 1.249930 0.000000 14 O 3.546425 1.220113 2.172781 0.000000 15 H 4.502221 2.629205 3.872327 2.363347 0.000000 16 N 5.994438 4.893965 6.006561 4.982537 2.681484 17 O 6.784258 5.968853 7.012265 6.162004 3.898049 18 O 6.495327 4.977204 6.188069 4.761027 2.413074 19 H 5.278681 5.321253 6.037038 5.978415 4.299276 16 17 18 19 16 N 0.000000 17 O 1.228542 0.000000 18 O 1.228626 2.184988 0.000000 19 H 2.689089 2.416970 3.906002 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907610 1.176161 0.004968 2 6 0 -1.544519 -0.064192 -0.019318 3 6 0 -0.823775 -1.245140 -0.017840 4 6 0 0.566820 -1.182506 0.009716 5 6 0 1.274906 0.055644 0.018467 6 6 0 0.474053 1.228600 0.005702 7 7 0 1.091338 2.568747 -0.012854 8 8 0 2.177441 2.688787 -0.564833 9 8 0 0.443274 3.475081 0.507731 10 8 0 2.588677 0.146619 0.073519 11 1 0 2.943145 -0.781378 0.105168 12 7 0 1.290646 -2.448179 0.032903 13 8 0 2.538549 -2.408752 0.092141 14 8 0 0.656182 -3.489709 -0.003790 15 1 0 -1.326367 -2.203571 -0.031315 16 7 0 -3.012762 -0.118786 -0.041215 17 8 0 -3.614061 0.952539 -0.045618 18 8 0 -3.534643 -1.230988 -0.054176 19 1 0 -1.483934 2.092455 0.024350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5605286 0.5225671 0.2732479 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1105.3730261342 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000071 0.000046 0.003037 Ang= 0.35 deg. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -920.954670258 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0086 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 -0.000061124 0.000010071 0.000389665 2 6 -0.000112770 0.000037563 -0.000336132 3 6 0.000347275 -0.000064552 0.000063343 4 6 -0.000314617 -0.000004729 -0.000003830 5 6 0.000039521 0.000061331 -0.000143502 6 6 0.000171311 -0.000037616 -0.000053680 7 7 0.000037890 0.000083033 0.000185686 8 8 -0.000142734 0.000023560 -0.000181720 9 8 0.000037021 -0.000081809 -0.000182531 10 8 -0.000142838 0.000009359 -0.000142367 11 1 -0.000028793 -0.000018546 0.000167629 12 7 0.000290132 0.000117680 0.000124133 13 8 0.000079459 -0.000068345 0.000002495 14 8 -0.000129480 -0.000043020 0.000139719 15 1 -0.000026357 0.000019601 -0.000020503 16 7 -0.000193191 -0.000019877 -0.000017537 17 8 0.000059463 0.000004233 -0.000038293 18 8 0.000080517 0.000012410 0.000061292 19 1 0.000009314 -0.000040345 -0.000013867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389665 RMS 0.000132303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000345554 RMS 0.000109982 Search for a local minimum. Step number 15 out of a maximum of 95 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 8 7 9 10 12 11 13 14 15 DE= -1.61D-05 DEPred=-1.56D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 1.5000D-01 6.8238D-02 Trust test= 1.03D+00 RLast= 2.27D-02 DXMaxT set to 8.92D-02 ITU= 1 1 0 -1 1 0 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00287 0.00580 0.00734 0.02085 0.02151 Eigenvalues --- 0.02181 0.02456 0.02630 0.02731 0.02783 Eigenvalues --- 0.02812 0.02820 0.04984 0.09819 0.10722 Eigenvalues --- 0.11384 0.15865 0.15946 0.19261 0.21625 Eigenvalues --- 0.23130 0.24306 0.24803 0.24948 0.25000 Eigenvalues --- 0.25001 0.25094 0.25297 0.25882 0.26451 Eigenvalues --- 0.29175 0.32756 0.33435 0.33803 0.34430 Eigenvalues --- 0.35243 0.41185 0.48739 0.50393 0.52264 Eigenvalues --- 0.52874 0.55816 0.56306 0.57999 0.75721 Eigenvalues --- 0.90565 0.94488 0.94573 0.94735 0.94803 Eigenvalues --- 0.95573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.57831716D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87555 0.09295 0.03150 Iteration 1 RMS(Cart)= 0.00127043 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000116 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 2.63528 -0.00026 0.00014 -0.00067 -0.00053 2.63475 R2 2.61284 0.00014 -0.00001 0.00024 0.00023 2.61307 R3 2.04590 0.00000 -0.00002 0.00004 0.00002 2.04592 R4 2.61446 0.00013 0.00003 0.00011 0.00015 2.61461 R5 2.77680 0.00005 0.00001 0.00015 0.00016 2.77697 R6 2.63102 -0.00018 0.00019 -0.00064 -0.00045 2.63057 R7 2.04525 -0.00002 -0.00003 0.00002 -0.00001 2.04524 R8 2.69541 0.00023 0.00010 0.00010 0.00020 2.69561 R9 2.75563 0.00035 0.00011 0.00060 0.00071 2.75634 R10 2.68405 0.00005 0.00015 -0.00023 -0.00008 2.68397 R11 2.49079 -0.00016 0.00005 -0.00013 -0.00007 2.49071 R12 2.78847 0.00018 0.00012 0.00034 0.00046 2.78893 R13 2.31344 -0.00003 0.00006 -0.00012 -0.00006 2.31338 R14 2.32401 0.00001 0.00004 -0.00006 -0.00002 2.32399 R15 1.87819 0.00009 -0.00019 0.00050 0.00030 1.87849 R16 2.36202 0.00007 0.00004 -0.00002 0.00003 2.36205 R17 2.30568 0.00014 0.00010 0.00000 0.00010 2.30578 R18 2.32161 -0.00003 0.00004 -0.00011 -0.00007 2.32154 R19 2.32177 0.00007 0.00002 0.00002 0.00004 2.32181 A1 2.08304 0.00008 -0.00006 0.00043 0.00037 2.08341 A2 2.10594 -0.00003 -0.00002 -0.00002 -0.00004 2.10589 A3 2.09421 -0.00006 0.00008 -0.00041 -0.00032 2.09388 A4 2.11913 0.00002 -0.00005 0.00002 -0.00003 2.11910 A5 2.08249 0.00000 0.00001 0.00004 0.00005 2.08255 A6 2.08155 -0.00002 0.00003 -0.00005 -0.00002 2.08153 A7 2.07367 0.00003 0.00021 -0.00034 -0.00013 2.07354 A8 2.11060 -0.00004 -0.00005 -0.00004 -0.00009 2.11050 A9 2.09890 0.00001 -0.00016 0.00039 0.00022 2.09912 A10 2.13531 -0.00003 -0.00028 0.00046 0.00018 2.13549 A11 2.04547 -0.00028 0.00004 -0.00076 -0.00072 2.04475 A12 2.10241 0.00031 0.00024 0.00030 0.00054 2.10294 A13 2.02294 0.00000 0.00012 -0.00010 0.00002 2.02297 A14 2.15914 -0.00004 -0.00006 -0.00021 -0.00027 2.15887 A15 2.10063 0.00004 -0.00005 0.00031 0.00027 2.10089 A16 2.13191 -0.00010 0.00004 -0.00044 -0.00040 2.13151 A17 2.04033 -0.00010 -0.00003 -0.00014 -0.00017 2.04015 A18 2.11095 0.00020 -0.00001 0.00058 0.00057 2.11152 A19 2.05540 0.00020 0.00008 0.00047 0.00055 2.05595 A20 2.03036 0.00013 0.00001 0.00059 0.00060 2.03096 A21 2.19704 -0.00033 -0.00011 -0.00107 -0.00117 2.19587 A22 1.86750 -0.00027 -0.00043 -0.00025 -0.00067 1.86683 A23 2.05890 0.00015 -0.00015 0.00021 0.00006 2.05895 A24 2.07410 -0.00021 -0.00004 -0.00056 -0.00061 2.07349 A25 2.15019 0.00006 0.00019 0.00036 0.00055 2.15073 A26 2.04508 -0.00003 -0.00006 -0.00005 -0.00012 2.04496 A27 2.04679 -0.00008 -0.00002 -0.00029 -0.00030 2.04648 A28 2.19132 0.00011 0.00008 0.00034 0.00042 2.19174 D1 0.02108 -0.00002 -0.00004 -0.00078 -0.00082 0.02025 D2 -3.12510 -0.00001 0.00016 -0.00063 -0.00047 -3.12557 D3 -3.11921 -0.00002 0.00013 -0.00116 -0.00103 -3.12024 D4 0.01780 -0.00002 0.00033 -0.00101 -0.00068 0.01712 D5 -0.02996 0.00001 -0.00026 0.00082 0.00055 -0.02941 D6 3.10754 0.00001 -0.00012 0.00042 0.00030 3.10784 D7 3.11033 0.00002 -0.00043 0.00119 0.00076 3.11109 D8 -0.03535 0.00002 -0.00029 0.00079 0.00051 -0.03484 D9 0.00094 0.00001 0.00026 0.00006 0.00031 0.00125 D10 3.13569 0.00001 0.00006 0.00035 0.00040 3.13609 D11 -3.13607 0.00000 0.00005 -0.00009 -0.00004 -3.13611 D12 -0.00133 0.00000 -0.00015 0.00020 0.00005 -0.00128 D13 0.00798 -0.00001 -0.00032 0.00090 0.00058 0.00857 D14 -3.13417 0.00001 -0.00025 0.00088 0.00063 -3.13354 D15 -3.13809 0.00000 -0.00012 0.00105 0.00093 -3.13716 D16 0.00294 0.00002 -0.00005 0.00102 0.00098 0.00391 D17 -0.01494 0.00001 -0.00017 0.00067 0.00049 -0.01445 D18 3.12422 0.00002 -0.00034 0.00143 0.00109 3.12531 D19 3.13345 0.00001 0.00002 0.00038 0.00040 3.13385 D20 -0.01058 0.00003 -0.00014 0.00114 0.00100 -0.00958 D21 0.00657 -0.00002 -0.00011 -0.00063 -0.00074 0.00583 D22 3.11500 0.00000 0.00042 -0.00039 0.00003 3.11503 D23 -3.13251 -0.00003 0.00006 -0.00141 -0.00135 -3.13386 D24 -0.02408 -0.00001 0.00059 -0.00117 -0.00058 -0.02466 D25 -3.11044 -0.00008 0.00003 -0.00094 -0.00092 -3.11135 D26 0.02902 0.00003 0.00037 -0.00061 -0.00024 0.02878 D27 0.02877 -0.00007 -0.00013 -0.00020 -0.00033 0.02844 D28 -3.11496 0.00005 0.00021 0.00013 0.00034 -3.11462 D29 0.01621 0.00001 0.00033 -0.00013 0.00020 0.01641 D30 -3.12113 0.00001 0.00018 0.00028 0.00047 -3.12067 D31 -3.09342 -0.00001 -0.00018 -0.00035 -0.00053 -3.09395 D32 0.05243 -0.00001 -0.00033 0.00006 -0.00027 0.05216 D33 -0.00004 0.00001 -0.00053 0.00113 0.00060 0.00056 D34 3.10698 0.00003 0.00002 0.00137 0.00139 3.10838 D35 -2.60758 0.00005 0.00131 -0.00258 -0.00127 -2.60885 D36 0.50600 -0.00004 0.00098 -0.00293 -0.00195 0.50405 D37 0.52997 0.00004 0.00145 -0.00297 -0.00152 0.52845 D38 -2.63963 -0.00004 0.00112 -0.00332 -0.00220 -2.64183 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.004701 0.001800 NO RMS Displacement 0.001270 0.001200 NO Predicted change in Energy=-1.410384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030334 0.027205 -0.035778 2 6 0 -0.013490 0.036567 1.358339 3 6 0 1.175728 0.020680 2.065331 4 6 0 2.375338 -0.003647 1.359558 5 6 0 2.421998 -0.030183 -0.065888 6 6 0 1.165574 -0.022902 -0.728145 7 7 0 1.082697 -0.074788 -2.200741 8 8 0 1.970365 -0.665657 -2.802033 9 8 0 0.099990 0.459724 -2.711620 10 8 0 3.541782 -0.024429 -0.761050 11 1 0 4.289403 0.000334 -0.106380 12 7 0 3.607320 0.001317 2.140382 13 8 0 4.693393 0.013083 1.521782 14 8 0 3.531510 -0.004582 3.358176 15 1 0 1.179598 0.033217 3.147546 16 7 0 -1.285648 0.069311 2.093183 17 8 0 -2.318013 0.077707 1.427316 18 8 0 -1.226353 0.085383 3.320294 19 1 0 -0.967554 0.059723 -0.576797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394250 0.000000 3 C 2.422661 1.383593 0.000000 4 C 2.781219 2.389167 1.392039 0.000000 5 C 2.453188 2.822141 2.469386 1.426457 0.000000 6 C 1.382779 2.397319 2.793834 2.412966 1.420295 7 N 2.436454 3.725731 4.268154 3.788365 2.520577 8 O 3.483536 4.662348 4.979330 4.233332 2.845046 9 O 2.713703 4.093470 4.916221 4.686833 3.554099 10 O 3.645367 4.139504 3.686282 2.420331 1.318029 11 H 4.320398 4.545504 3.796276 2.410941 1.868094 12 N 4.238971 3.704471 2.432827 1.458592 2.504718 13 O 4.973911 4.709778 3.559419 2.323784 2.771607 14 O 4.920027 4.070389 2.687339 2.308941 3.599429 15 H 3.405514 2.150519 1.082295 2.151291 3.445829 16 N 2.471854 1.469508 2.462014 3.734481 4.291634 17 O 2.716002 2.305922 3.551977 4.694545 4.970815 18 O 3.563294 2.307095 2.710924 4.101779 4.978960 19 H 1.082654 2.157667 3.402356 3.863731 3.429019 6 7 8 9 10 6 C 0.000000 7 N 1.475839 0.000000 8 O 2.315563 1.224186 0.000000 9 O 2.302731 1.229802 2.184711 0.000000 10 O 2.376437 2.849972 2.654455 3.985606 0.000000 11 H 3.185191 3.830790 3.617737 4.954745 0.994054 12 N 3.767116 5.022436 5.248994 6.004450 2.902287 13 O 4.184373 5.186716 5.154701 6.262629 2.557135 14 O 4.721865 6.074798 6.389238 6.988084 4.119287 15 H 3.876122 5.350254 6.042451 5.973046 4.567314 16 N 3.738567 4.905875 5.924942 5.015829 5.608878 17 O 4.097744 4.975026 6.068787 4.808687 6.255924 18 O 4.703498 5.986584 6.947370 6.187349 6.277303 19 H 2.140086 2.618934 3.756224 2.420148 4.513884 11 12 13 14 15 11 H 0.000000 12 N 2.348016 0.000000 13 O 1.677582 1.249944 0.000000 14 O 3.546488 1.220165 2.173161 0.000000 15 H 4.501111 2.628541 3.871727 2.361627 0.000000 16 N 5.993666 4.893668 6.006545 4.981031 2.681496 17 O 6.783521 5.968574 7.012340 6.160512 3.898006 18 O 6.494066 4.976309 6.187347 4.758863 2.412709 19 H 5.278297 5.321274 6.037593 5.977435 4.299034 16 17 18 19 16 N 0.000000 17 O 1.228506 0.000000 18 O 1.228647 2.185210 0.000000 19 H 2.688879 2.416720 3.905759 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906096 1.176779 0.004669 2 6 0 -1.544214 -0.062648 -0.019017 3 6 0 -0.824662 -1.244414 -0.017241 4 6 0 0.565749 -1.183054 0.010387 5 6 0 1.275235 0.054413 0.019515 6 6 0 0.475725 1.228228 0.006104 7 7 0 1.093857 2.568249 -0.012740 8 8 0 2.180921 2.687825 -0.562854 9 8 0 0.445623 3.476054 0.505039 10 8 0 2.589089 0.143585 0.074620 11 1 0 2.941754 -0.785298 0.105407 12 7 0 1.287721 -2.450241 0.032469 13 8 0 2.535747 -2.412942 0.090758 14 8 0 0.650909 -3.490374 -0.004926 15 1 0 -1.328338 -2.202273 -0.030630 16 7 0 -3.012597 -0.115749 -0.041047 17 8 0 -3.612641 0.956232 -0.046727 18 8 0 -3.535301 -1.227601 -0.052774 19 1 0 -1.481478 2.093700 0.022863 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5602782 0.5227091 0.2732030 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1105.3205505439 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000018 0.000537 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -920.954672052 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0086 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 -0.000089235 0.000014826 0.000127613 2 6 -0.000098186 0.000022062 -0.000170335 3 6 0.000141706 -0.000040857 0.000061531 4 6 -0.000131113 -0.000001434 0.000038047 5 6 0.000005231 -0.000005998 -0.000119642 6 6 0.000094511 0.000010368 -0.000074082 7 7 -0.000014609 -0.000015567 -0.000023444 8 8 0.000079250 -0.000025454 0.000007730 9 8 -0.000061293 0.000037890 0.000054479 10 8 0.000022819 0.000016406 0.000014849 11 1 -0.000030594 -0.000011729 0.000020956 12 7 0.000105515 0.000051895 0.000032930 13 8 -0.000020981 -0.000034269 0.000034256 14 8 0.000053339 -0.000009882 0.000025532 15 1 -0.000017620 0.000012499 -0.000030032 16 7 -0.000031558 -0.000026548 -0.000048541 17 8 0.000007980 0.000007255 0.000031679 18 8 -0.000021640 0.000011145 0.000027924 19 1 0.000006477 -0.000012610 -0.000011450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170335 RMS 0.000056957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166302 RMS 0.000041128 Search for a local minimum. Step number 16 out of a maximum of 95 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 8 7 9 10 12 11 13 14 15 16 DE= -1.79D-06 DEPred=-1.41D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-03 DXNew= 1.5000D-01 1.7781D-02 Trust test= 1.27D+00 RLast= 5.93D-03 DXMaxT set to 8.92D-02 ITU= 1 1 1 0 -1 1 0 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00293 0.00565 0.00640 0.02064 0.02149 Eigenvalues --- 0.02176 0.02377 0.02632 0.02678 0.02784 Eigenvalues --- 0.02810 0.02818 0.04985 0.09825 0.10734 Eigenvalues --- 0.11225 0.15740 0.15914 0.19297 0.21613 Eigenvalues --- 0.22990 0.24314 0.24812 0.24858 0.24993 Eigenvalues --- 0.25000 0.25102 0.25248 0.25823 0.28523 Eigenvalues --- 0.30254 0.32711 0.33434 0.33665 0.34162 Eigenvalues --- 0.38332 0.41036 0.48892 0.50574 0.51457 Eigenvalues --- 0.53709 0.55749 0.57088 0.57936 0.74949 Eigenvalues --- 0.90644 0.94470 0.94584 0.94736 0.95430 Eigenvalues --- 0.95889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-2.57889400D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08909 -0.06826 -0.01136 -0.00947 Iteration 1 RMS(Cart)= 0.00134324 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63475 -0.00008 -0.00008 -0.00030 -0.00037 2.63438 R2 2.61307 0.00010 0.00002 0.00027 0.00029 2.61336 R3 2.04592 0.00000 0.00001 -0.00001 0.00000 2.04592 R4 2.61461 0.00015 0.00000 0.00035 0.00036 2.61497 R5 2.77697 0.00004 0.00001 0.00015 0.00016 2.77713 R6 2.63057 -0.00001 -0.00008 -0.00017 -0.00025 2.63032 R7 2.04524 -0.00003 0.00000 -0.00011 -0.00011 2.04513 R8 2.69561 0.00009 0.00000 0.00015 0.00015 2.69576 R9 2.75634 0.00017 0.00004 0.00064 0.00069 2.75703 R10 2.68397 0.00000 -0.00003 -0.00007 -0.00010 2.68387 R11 2.49071 -0.00002 -0.00004 -0.00006 -0.00010 2.49062 R12 2.78893 -0.00004 0.00001 -0.00007 -0.00006 2.78887 R13 2.31338 0.00006 -0.00002 0.00005 0.00003 2.31341 R14 2.32399 0.00004 -0.00001 0.00003 0.00002 2.32401 R15 1.87849 -0.00001 0.00006 0.00006 0.00013 1.87862 R16 2.36205 -0.00003 0.00000 -0.00008 -0.00008 2.36197 R17 2.30578 0.00002 -0.00002 0.00004 0.00002 2.30580 R18 2.32154 -0.00003 -0.00001 -0.00005 -0.00006 2.32148 R19 2.32181 0.00003 0.00000 0.00005 0.00005 2.32185 A1 2.08341 0.00001 0.00005 0.00008 0.00013 2.08353 A2 2.10589 0.00001 0.00000 0.00004 0.00004 2.10594 A3 2.09388 -0.00001 -0.00005 -0.00012 -0.00017 2.09372 A4 2.11910 0.00000 0.00001 0.00001 0.00002 2.11912 A5 2.08255 0.00001 0.00000 0.00002 0.00002 2.08257 A6 2.08153 0.00000 -0.00001 -0.00003 -0.00004 2.08149 A7 2.07354 0.00001 -0.00005 -0.00008 -0.00014 2.07340 A8 2.11050 -0.00002 0.00000 -0.00013 -0.00013 2.11037 A9 2.09912 0.00001 0.00005 0.00022 0.00027 2.09939 A10 2.13549 -0.00002 0.00007 0.00009 0.00016 2.13565 A11 2.04475 0.00006 -0.00007 0.00021 0.00014 2.04488 A12 2.10294 -0.00005 0.00000 -0.00030 -0.00030 2.10265 A13 2.02297 0.00000 -0.00002 -0.00001 -0.00003 2.02294 A14 2.15887 -0.00006 -0.00003 -0.00031 -0.00034 2.15853 A15 2.10089 0.00006 0.00005 0.00032 0.00037 2.10126 A16 2.13151 0.00000 -0.00005 -0.00007 -0.00012 2.13139 A17 2.04015 -0.00005 -0.00003 -0.00020 -0.00022 2.03993 A18 2.11152 0.00004 0.00007 0.00027 0.00034 2.11186 A19 2.05595 -0.00001 0.00004 0.00004 0.00008 2.05604 A20 2.03096 -0.00009 0.00003 -0.00027 -0.00023 2.03073 A21 2.19587 0.00010 -0.00007 0.00023 0.00016 2.19602 A22 1.86683 -0.00006 -0.00004 -0.00038 -0.00042 1.86640 A23 2.05895 -0.00002 0.00006 -0.00017 -0.00011 2.05885 A24 2.07349 0.00008 -0.00004 0.00018 0.00014 2.07364 A25 2.15073 -0.00006 -0.00002 -0.00001 -0.00003 2.15070 A26 2.04496 0.00002 0.00001 0.00008 0.00009 2.04505 A27 2.04648 0.00001 -0.00002 -0.00002 -0.00004 2.04644 A28 2.19174 -0.00004 0.00002 -0.00006 -0.00005 2.19169 D1 0.02025 -0.00001 -0.00006 -0.00028 -0.00035 0.01991 D2 -3.12557 0.00000 -0.00007 -0.00023 -0.00030 -3.12587 D3 -3.12024 -0.00001 -0.00012 -0.00041 -0.00052 -3.12077 D4 0.01712 0.00000 -0.00013 -0.00035 -0.00048 0.01664 D5 -0.02941 0.00001 0.00009 0.00049 0.00058 -0.02883 D6 3.10784 0.00001 0.00005 0.00034 0.00039 3.10823 D7 3.11109 0.00001 0.00015 0.00061 0.00076 3.11186 D8 -0.03484 0.00001 0.00011 0.00047 0.00057 -0.03427 D9 0.00125 0.00000 -0.00002 -0.00004 -0.00006 0.00120 D10 3.13609 0.00000 0.00003 -0.00028 -0.00025 3.13584 D11 -3.13611 0.00000 0.00000 -0.00010 -0.00010 -3.13622 D12 -0.00128 -0.00001 0.00004 -0.00034 -0.00030 -0.00157 D13 0.00857 -0.00001 0.00013 0.00029 0.00042 0.00899 D14 -3.13354 0.00001 0.00009 0.00091 0.00100 -3.13254 D15 -3.13716 -0.00001 0.00012 0.00035 0.00047 -3.13669 D16 0.00391 0.00001 0.00008 0.00096 0.00104 0.00496 D17 -0.01445 0.00000 0.00007 0.00017 0.00024 -0.01421 D18 3.12531 0.00000 0.00016 0.00024 0.00040 3.12570 D19 3.13385 0.00001 0.00003 0.00041 0.00044 3.13429 D20 -0.00958 0.00001 0.00011 0.00048 0.00059 -0.00898 D21 0.00583 0.00000 -0.00004 0.00002 -0.00002 0.00581 D22 3.11503 0.00000 -0.00010 0.00009 -0.00001 3.11503 D23 -3.13386 0.00000 -0.00013 -0.00005 -0.00018 -3.13404 D24 -0.02466 0.00000 -0.00019 0.00002 -0.00017 -0.02483 D25 -3.11135 -0.00004 0.00003 -0.00332 -0.00330 -3.11465 D26 0.02878 0.00001 -0.00001 -0.00268 -0.00269 0.02609 D27 0.02844 -0.00003 0.00012 -0.00326 -0.00314 0.02530 D28 -3.11462 0.00001 0.00008 -0.00262 -0.00253 -3.11715 D29 0.01641 0.00000 -0.00004 -0.00036 -0.00040 0.01601 D30 -3.12067 0.00000 0.00000 -0.00020 -0.00020 -3.12087 D31 -3.09395 0.00000 0.00001 -0.00041 -0.00040 -3.09435 D32 0.05216 0.00000 0.00006 -0.00026 -0.00020 0.05196 D33 0.00056 0.00001 0.00016 0.00165 0.00180 0.00236 D34 3.10838 0.00001 0.00009 0.00171 0.00181 3.11019 D35 -2.60885 -0.00002 -0.00040 -0.00155 -0.00195 -2.61080 D36 0.50405 -0.00001 -0.00038 -0.00147 -0.00185 0.50220 D37 0.52845 -0.00001 -0.00044 -0.00170 -0.00214 0.52631 D38 -2.64183 -0.00001 -0.00042 -0.00161 -0.00204 -2.64387 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.006841 0.001800 NO RMS Displacement 0.001343 0.001200 NO Predicted change in Energy=-3.957895D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030292 0.026951 -0.035777 2 6 0 -0.013542 0.036465 1.358143 3 6 0 1.175784 0.020844 2.065330 4 6 0 2.375244 -0.003431 1.359559 5 6 0 2.422058 -0.029896 -0.065962 6 6 0 1.165729 -0.022623 -0.728290 7 7 0 1.082470 -0.074168 -2.200843 8 8 0 1.971226 -0.662812 -2.802743 9 8 0 0.098339 0.458490 -2.710946 10 8 0 3.542107 -0.024072 -0.760599 11 1 0 4.289238 -0.001037 -0.105204 12 7 0 3.607678 0.001297 2.140348 13 8 0 4.693557 0.009463 1.521435 14 8 0 3.532250 -0.001950 3.358187 15 1 0 1.179429 0.033737 3.147486 16 7 0 -1.285809 0.069025 2.092975 17 8 0 -2.318188 0.076678 1.427182 18 8 0 -1.226495 0.086331 3.320093 19 1 0 -0.967476 0.058770 -0.576899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394053 0.000000 3 C 2.422666 1.383783 0.000000 4 C 2.781095 2.389119 1.391907 0.000000 5 C 2.453194 2.822167 2.469449 1.426535 0.000000 6 C 1.382931 2.397368 2.793976 2.412966 1.420244 7 N 2.436386 3.725569 4.268251 3.788500 2.520749 8 O 3.483956 4.662753 4.979784 4.233530 2.844961 9 O 2.712803 4.092445 4.915815 4.686862 3.554452 10 O 3.645546 4.139490 3.686106 2.420138 1.317978 11 H 4.320178 4.544965 3.795430 2.410168 1.867815 12 N 4.239223 3.704905 2.433129 1.458955 2.504890 13 O 4.973929 4.710009 3.559590 2.323994 2.771478 14 O 4.920522 4.071154 2.687923 2.309368 3.599737 15 H 3.405383 2.150566 1.082239 2.151287 3.445928 16 N 2.471776 1.469592 2.462220 3.734495 4.291744 17 O 2.716099 2.306030 3.552210 4.694603 4.970993 18 O 3.563185 2.307160 2.711026 4.101740 4.979037 19 H 1.082654 2.157516 3.402408 3.863614 3.428973 6 7 8 9 10 6 C 0.000000 7 N 1.475806 0.000000 8 O 2.315605 1.224203 0.000000 9 O 2.302546 1.229815 2.184823 0.000000 10 O 2.376598 2.850724 2.654432 3.987011 0.000000 11 H 3.185123 3.831503 3.617712 4.956278 0.994121 12 N 3.767329 5.022780 5.249111 6.004960 2.901799 13 O 4.184240 5.186743 5.153791 6.263442 2.556295 14 O 4.722303 6.075316 6.389882 6.988429 4.118857 15 H 3.876209 5.350296 6.042958 5.972470 4.567135 16 N 3.738713 4.905723 5.925531 5.014500 5.608951 17 O 4.097999 4.974917 6.069447 4.807233 6.256165 18 O 4.703616 5.986469 6.948075 6.186042 6.277244 19 H 2.140119 2.618616 3.756466 2.418656 4.514084 11 12 13 14 15 11 H 0.000000 12 N 2.346707 0.000000 13 O 1.676168 1.249901 0.000000 14 O 3.545153 1.220177 2.173113 0.000000 15 H 4.500235 2.629026 3.872174 2.362507 0.000000 16 N 5.993167 4.894185 6.006915 4.981917 2.681536 17 O 6.783238 5.969102 7.012701 6.161379 3.898027 18 O 6.493350 4.976772 6.187737 4.759716 2.412680 19 H 5.278173 5.321539 6.037610 5.977970 4.298938 16 17 18 19 16 N 0.000000 17 O 1.228473 0.000000 18 O 1.228672 2.185177 0.000000 19 H 2.688804 2.416833 3.905687 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908947 1.174510 0.004286 2 6 0 -1.544039 -0.066251 -0.019218 3 6 0 -0.821615 -1.246486 -0.017145 4 6 0 0.568506 -1.181669 0.010533 5 6 0 1.275143 0.057517 0.019712 6 6 0 0.472893 1.229398 0.006264 7 7 0 1.087388 2.571060 -0.012282 8 8 0 2.175322 2.693285 -0.560125 9 8 0 0.435390 3.477289 0.503559 10 8 0 2.588763 0.149304 0.074884 11 1 0 2.942982 -0.779115 0.103937 12 7 0 1.293989 -2.447270 0.032429 13 8 0 2.542028 -2.406534 0.087126 14 8 0 0.659933 -3.489191 -0.002283 15 1 0 -1.323140 -2.205414 -0.030162 16 7 0 -3.012372 -0.122867 -0.041438 17 8 0 -3.615047 0.947594 -0.047892 18 8 0 -3.532398 -1.236016 -0.051906 19 1 0 -1.486456 2.090107 0.021760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5602729 0.5226976 0.2731742 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1105.3063370463 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 0.000022 -0.001234 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -920.954671609 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0086 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 -0.000029144 -0.000000328 -0.000009063 2 6 -0.000033113 -0.000004136 0.000007922 3 6 0.000004131 -0.000006504 -0.000005262 4 6 0.000051941 -0.000000665 0.000106096 5 6 -0.000003208 -0.000017201 -0.000103718 6 6 0.000001105 0.000011101 -0.000016158 7 7 0.000006133 -0.000018098 0.000024879 8 8 0.000039614 -0.000000789 -0.000007673 9 8 -0.000032365 0.000020957 -0.000011729 10 8 -0.000006385 -0.000005019 -0.000012469 11 1 0.000012869 0.000000520 -0.000032153 12 7 -0.000078403 -0.000010692 0.000040492 13 8 0.000044234 0.000013976 0.000061194 14 8 0.000012518 0.000000961 -0.000048699 15 1 -0.000000890 0.000000283 0.000013855 16 7 0.000015497 0.000053557 -0.000008051 17 8 -0.000001482 -0.000021217 0.000001306 18 8 -0.000011984 -0.000022837 0.000005590 19 1 0.000008931 0.000006133 -0.000006356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106096 RMS 0.000030853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000163131 RMS 0.000037203 Search for a local minimum. Step number 17 out of a maximum of 95 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 8 7 9 10 12 11 13 14 15 16 17 DE= 4.42D-07 DEPred=-3.96D-07 R=-1.12D+00 Trust test=-1.12D+00 RLast= 8.06D-03 DXMaxT set to 5.00D-02 ITU= -1 1 1 1 0 -1 1 0 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00248 0.00578 0.00688 0.02070 0.02157 Eigenvalues --- 0.02172 0.02432 0.02649 0.02662 0.02784 Eigenvalues --- 0.02809 0.02818 0.04990 0.10267 0.10719 Eigenvalues --- 0.11472 0.15585 0.15934 0.19253 0.22434 Eigenvalues --- 0.22846 0.24323 0.24524 0.24854 0.24989 Eigenvalues --- 0.25028 0.25106 0.25159 0.25745 0.28031 Eigenvalues --- 0.31661 0.32800 0.33416 0.33726 0.34668 Eigenvalues --- 0.38096 0.41913 0.48006 0.50394 0.50960 Eigenvalues --- 0.53628 0.55736 0.56733 0.60684 0.77729 Eigenvalues --- 0.90828 0.94371 0.94585 0.94752 0.95462 Eigenvalues --- 0.97740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.56364109D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75758 0.39010 -0.11482 -0.02046 -0.01240 Iteration 1 RMS(Cart)= 0.00121683 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63438 0.00001 -0.00003 -0.00011 -0.00014 2.63424 R2 2.61336 0.00002 -0.00003 0.00015 0.00012 2.61348 R3 2.04592 0.00000 0.00001 -0.00001 0.00000 2.04592 R4 2.61497 0.00002 -0.00008 0.00017 0.00010 2.61507 R5 2.77713 0.00000 -0.00002 0.00010 0.00008 2.77720 R6 2.63032 0.00002 -0.00006 0.00000 -0.00006 2.63026 R7 2.04513 0.00001 0.00003 -0.00002 0.00001 2.04514 R8 2.69576 0.00016 -0.00004 0.00032 0.00029 2.69605 R9 2.75703 0.00001 -0.00009 0.00030 0.00021 2.75723 R10 2.68387 0.00002 -0.00003 0.00006 0.00003 2.68390 R11 2.49062 0.00003 -0.00002 0.00006 0.00004 2.49066 R12 2.78887 -0.00001 0.00004 -0.00001 0.00004 2.78890 R13 2.31341 0.00003 -0.00003 0.00007 0.00003 2.31344 R14 2.32401 0.00004 -0.00002 0.00007 0.00005 2.32406 R15 1.87862 -0.00001 0.00007 0.00003 0.00009 1.87871 R16 2.36197 0.00001 0.00001 0.00003 0.00004 2.36201 R17 2.30580 -0.00005 -0.00002 0.00000 -0.00003 2.30577 R18 2.32148 0.00000 -0.00001 -0.00003 -0.00003 2.32144 R19 2.32185 0.00001 -0.00001 0.00002 0.00001 2.32187 A1 2.08353 0.00000 0.00004 0.00005 0.00009 2.08362 A2 2.10594 0.00001 -0.00001 0.00008 0.00007 2.10601 A3 2.09372 -0.00001 -0.00003 -0.00013 -0.00016 2.09355 A4 2.11912 0.00000 0.00001 -0.00007 -0.00006 2.11905 A5 2.08257 0.00001 0.00000 0.00008 0.00007 2.08265 A6 2.08149 -0.00001 0.00000 -0.00001 -0.00001 2.08148 A7 2.07340 0.00004 -0.00005 0.00014 0.00009 2.07349 A8 2.11037 -0.00002 0.00003 -0.00011 -0.00008 2.11030 A9 2.09939 -0.00002 0.00002 -0.00003 -0.00001 2.09938 A10 2.13565 -0.00004 0.00007 -0.00011 -0.00004 2.13561 A11 2.04488 -0.00011 -0.00015 -0.00011 -0.00026 2.04462 A12 2.10265 0.00015 0.00008 0.00023 0.00031 2.10296 A13 2.02294 -0.00003 -0.00002 -0.00004 -0.00006 2.02288 A14 2.15853 0.00010 0.00004 -0.00001 0.00004 2.15857 A15 2.10126 -0.00007 -0.00002 0.00005 0.00003 2.10129 A16 2.13139 0.00003 -0.00005 0.00003 -0.00001 2.13138 A17 2.03993 -0.00001 0.00002 -0.00012 -0.00009 2.03984 A18 2.11186 -0.00002 0.00002 0.00008 0.00011 2.11196 A19 2.05604 -0.00001 0.00005 0.00000 0.00005 2.05608 A20 2.03073 0.00000 0.00013 -0.00013 -0.00001 2.03072 A21 2.19602 0.00001 -0.00017 0.00013 -0.00004 2.19598 A22 1.86640 0.00007 0.00006 0.00015 0.00021 1.86661 A23 2.05885 0.00010 0.00011 0.00001 0.00012 2.05897 A24 2.07364 -0.00004 -0.00011 0.00009 -0.00002 2.07362 A25 2.15070 -0.00007 0.00000 -0.00010 -0.00010 2.15060 A26 2.04505 0.00000 -0.00002 0.00002 0.00000 2.04506 A27 2.04644 0.00001 -0.00003 0.00001 -0.00002 2.04642 A28 2.19169 -0.00001 0.00004 -0.00003 0.00001 2.19171 D1 0.01991 0.00000 -0.00002 -0.00037 -0.00039 0.01952 D2 -3.12587 0.00000 -0.00004 -0.00014 -0.00019 -3.12606 D3 -3.12077 0.00000 -0.00006 -0.00025 -0.00032 -3.12109 D4 0.01664 0.00000 -0.00009 -0.00003 -0.00012 0.01653 D5 -0.02883 0.00000 0.00001 0.00012 0.00013 -0.02870 D6 3.10823 0.00000 -0.00002 0.00019 0.00017 3.10841 D7 3.11186 0.00000 0.00005 0.00001 0.00006 3.11191 D8 -0.03427 0.00000 0.00003 0.00008 0.00010 -0.03417 D9 0.00120 0.00000 -0.00001 0.00031 0.00030 0.00150 D10 3.13584 0.00000 0.00011 0.00013 0.00024 3.13608 D11 -3.13622 0.00000 0.00001 0.00009 0.00010 -3.13612 D12 -0.00157 0.00000 0.00013 -0.00009 0.00004 -0.00154 D13 0.00899 0.00002 0.00009 0.00027 0.00037 0.00936 D14 -3.13254 -0.00002 -0.00009 0.00000 -0.00009 -3.13263 D15 -3.13669 0.00002 0.00007 0.00049 0.00057 -3.13613 D16 0.00496 -0.00002 -0.00011 0.00022 0.00011 0.00507 D17 -0.01421 0.00000 0.00006 -0.00001 0.00005 -0.01416 D18 3.12570 -0.00001 0.00016 0.00007 0.00023 3.12593 D19 3.13429 0.00000 -0.00006 0.00017 0.00011 3.13440 D20 -0.00898 0.00000 0.00004 0.00025 0.00029 -0.00870 D21 0.00581 0.00000 -0.00007 -0.00022 -0.00029 0.00552 D22 3.11503 0.00000 -0.00013 0.00002 -0.00012 3.11491 D23 -3.13404 0.00001 -0.00017 -0.00030 -0.00047 -3.13452 D24 -0.02483 0.00001 -0.00024 -0.00006 -0.00030 -0.02513 D25 -3.11465 0.00002 0.00077 0.00058 0.00135 -3.11330 D26 0.02609 0.00000 0.00059 0.00069 0.00129 0.02737 D27 0.02530 0.00001 0.00087 0.00065 0.00152 0.02682 D28 -3.11715 0.00000 0.00069 0.00076 0.00146 -3.11570 D29 0.01601 0.00000 0.00003 0.00016 0.00020 0.01621 D30 -3.12087 0.00000 0.00006 0.00009 0.00015 -3.12072 D31 -3.09435 0.00000 0.00010 -0.00007 0.00003 -3.09432 D32 0.05196 0.00000 0.00012 -0.00014 -0.00002 0.05195 D33 0.00236 0.00000 -0.00020 -0.00031 -0.00050 0.00186 D34 3.11019 0.00000 -0.00026 -0.00006 -0.00032 3.10986 D35 -2.61080 -0.00002 -0.00013 -0.00317 -0.00329 -2.61409 D36 0.50220 0.00000 -0.00014 -0.00318 -0.00332 0.49888 D37 0.52631 -0.00002 -0.00015 -0.00310 -0.00325 0.52307 D38 -2.64387 0.00000 -0.00017 -0.00311 -0.00328 -2.64715 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.006330 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-1.916786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030254 0.026981 -0.035775 2 6 0 -0.013516 0.036825 1.358069 3 6 0 1.175887 0.020988 2.065223 4 6 0 2.375343 -0.003480 1.359518 5 6 0 2.422154 -0.029870 -0.066157 6 6 0 1.165765 -0.022681 -0.728407 7 7 0 1.082249 -0.074344 -2.200961 8 8 0 1.972732 -0.660022 -2.803237 9 8 0 0.096199 0.455140 -2.710727 10 8 0 3.542193 -0.024100 -0.760851 11 1 0 4.289521 -0.000684 -0.105618 12 7 0 3.607629 0.000740 2.140749 13 8 0 4.693786 0.010221 1.522300 14 8 0 3.531807 -0.004116 3.358544 15 1 0 1.179504 0.033919 3.147383 16 7 0 -1.285766 0.069719 2.092996 17 8 0 -2.318183 0.076938 1.427288 18 8 0 -1.226350 0.087214 3.320114 19 1 0 -0.967395 0.058675 -0.576977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393979 0.000000 3 C 2.422603 1.383834 0.000000 4 C 2.781127 2.389199 1.391874 0.000000 5 C 2.453255 2.822296 2.469524 1.426688 0.000000 6 C 1.382992 2.397421 2.793990 2.413064 1.420260 7 N 2.436382 3.725554 4.268276 3.788684 2.520855 8 O 3.484648 4.663394 4.980023 4.233399 2.844411 9 O 2.711951 4.091714 4.915680 4.687401 3.555144 10 O 3.645645 4.139638 3.686208 2.420316 1.317999 11 H 4.320428 4.545318 3.795753 2.410541 1.868012 12 N 4.239356 3.704940 2.432999 1.459064 2.505339 13 O 4.974378 4.710241 3.559564 2.324191 2.772205 14 O 4.920432 4.070982 2.687689 2.309441 3.600080 15 H 3.405299 2.150570 1.082243 2.151253 3.446025 16 N 2.471802 1.469633 2.462292 3.734577 4.291915 17 O 2.716186 2.306055 3.552269 4.694703 4.971175 18 O 3.563182 2.307190 2.711066 4.101750 4.979168 19 H 1.082653 2.157490 3.402396 3.863647 3.428967 6 7 8 9 10 6 C 0.000000 7 N 1.475825 0.000000 8 O 2.315668 1.224220 0.000000 9 O 2.302581 1.229841 2.184839 0.000000 10 O 2.376650 2.850924 2.653101 3.988304 0.000000 11 H 3.185310 3.831772 3.616542 4.957652 0.994171 12 N 3.767665 5.023308 5.249046 6.006117 2.902443 13 O 4.184937 5.187777 5.153991 6.265324 2.557366 14 O 4.722464 6.075637 6.389716 6.989304 4.119457 15 H 3.876228 5.350323 6.043231 5.972305 4.567270 16 N 3.738832 4.905744 5.926503 5.013396 5.609139 17 O 4.098151 4.974939 6.070618 4.805772 6.256370 18 O 4.703702 5.986484 6.948950 6.185107 6.277393 19 H 2.140075 2.618408 3.757274 2.416879 4.514094 11 12 13 14 15 11 H 0.000000 12 N 2.347582 0.000000 13 O 1.677399 1.249922 0.000000 14 O 3.546063 1.220163 2.173061 0.000000 15 H 4.500602 2.628727 3.871903 2.362068 0.000000 16 N 5.993554 4.894114 6.007019 4.981574 2.681524 17 O 6.783625 5.969093 7.012930 6.161063 3.897998 18 O 6.493704 4.976518 6.187574 4.759188 2.412635 19 H 5.278339 5.321676 6.038069 5.977883 4.298912 16 17 18 19 16 N 0.000000 17 O 1.228455 0.000000 18 O 1.228680 2.185176 0.000000 19 H 2.688911 2.417031 3.905789 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909370 1.174126 0.004258 2 6 0 -1.543919 -0.066837 -0.018914 3 6 0 -0.820900 -1.246768 -0.016972 4 6 0 0.569165 -1.181413 0.010597 5 6 0 1.275339 0.058212 0.019859 6 6 0 0.472503 1.229710 0.006237 7 7 0 1.086204 2.571754 -0.012439 8 8 0 2.175713 2.693930 -0.557195 9 8 0 0.432052 3.478342 0.500097 10 8 0 2.588935 0.150616 0.075059 11 1 0 2.943784 -0.777602 0.104553 12 7 0 1.294867 -2.447021 0.032056 13 8 0 2.542867 -2.406302 0.088142 14 8 0 0.660989 -3.488979 -0.004281 15 1 0 -1.322043 -2.205902 -0.029952 16 7 0 -3.012269 -0.124175 -0.040894 17 8 0 -3.615455 0.945975 -0.047856 18 8 0 -3.531735 -1.237594 -0.051167 19 1 0 -1.487191 2.089528 0.021546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5602229 0.5227280 0.2731392 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1105.2798321745 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000029 -0.000210 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -920.954671556 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0086 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 -0.000025607 0.000001409 -0.000038254 2 6 -0.000006819 0.000000590 0.000042234 3 6 -0.000033270 0.000005310 -0.000009126 4 6 0.000062000 -0.000011671 0.000059859 5 6 0.000017024 -0.000009675 -0.000013856 6 6 -0.000004459 0.000018126 -0.000007416 7 7 -0.000003735 -0.000042137 0.000024383 8 8 0.000001519 0.000014362 -0.000017992 9 8 0.000001406 0.000020699 -0.000017615 10 8 0.000087529 0.000001279 0.000101489 11 1 -0.000058461 0.000001678 -0.000046713 12 7 -0.000004900 -0.000000888 -0.000023342 13 8 -0.000051497 0.000001400 -0.000014169 14 8 -0.000011059 0.000007127 -0.000031165 15 1 0.000002490 -0.000002945 0.000010277 16 7 0.000039545 -0.000019564 -0.000004565 17 8 -0.000010419 0.000005573 -0.000006850 18 8 -0.000010814 0.000002336 -0.000003683 19 1 0.000009528 0.000006990 -0.000003496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101489 RMS 0.000029039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000093532 RMS 0.000025615 Search for a local minimum. Step number 18 out of a maximum of 95 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 8 7 9 10 12 11 13 14 15 16 17 18 DE= 5.31D-08 DEPred=-1.92D-07 R=-2.77D-01 Trust test=-2.77D-01 RLast= 7.32D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 1 0 -1 1 0 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00313 0.00574 0.00642 0.02099 0.02152 Eigenvalues --- 0.02185 0.02398 0.02633 0.02772 0.02786 Eigenvalues --- 0.02812 0.02827 0.04984 0.10290 0.10896 Eigenvalues --- 0.11463 0.15508 0.15953 0.19182 0.22032 Eigenvalues --- 0.23100 0.24214 0.24757 0.24855 0.24987 Eigenvalues --- 0.25036 0.25131 0.25204 0.25869 0.29592 Eigenvalues --- 0.31385 0.32747 0.33409 0.33805 0.34666 Eigenvalues --- 0.39675 0.41606 0.48158 0.50066 0.52072 Eigenvalues --- 0.54613 0.55486 0.56068 0.61706 0.88537 Eigenvalues --- 0.93085 0.94298 0.94612 0.94997 0.95908 Eigenvalues --- 1.01230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.99808730D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.64345 0.30506 0.01971 0.02876 0.00302 Iteration 1 RMS(Cart)= 0.00043883 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63424 0.00005 0.00009 0.00000 0.00009 2.63433 R2 2.61348 0.00002 -0.00006 0.00007 0.00001 2.61348 R3 2.04592 -0.00001 0.00000 -0.00002 -0.00002 2.04590 R4 2.61507 -0.00001 -0.00006 0.00004 -0.00002 2.61505 R5 2.77720 -0.00002 -0.00004 -0.00003 -0.00007 2.77713 R6 2.63026 0.00001 0.00005 -0.00002 0.00003 2.63029 R7 2.04514 0.00001 0.00000 0.00002 0.00002 2.04517 R8 2.69605 -0.00003 -0.00012 0.00012 0.00000 2.69605 R9 2.75723 -0.00009 -0.00013 -0.00007 -0.00020 2.75703 R10 2.68390 0.00003 0.00000 0.00005 0.00005 2.68395 R11 2.49066 0.00000 -0.00001 -0.00001 -0.00002 2.49064 R12 2.78890 0.00001 -0.00002 0.00002 0.00000 2.78890 R13 2.31344 0.00000 -0.00001 0.00001 0.00000 2.31344 R14 2.32406 0.00002 -0.00002 0.00003 0.00001 2.32408 R15 1.87871 -0.00008 -0.00005 -0.00006 -0.00012 1.87859 R16 2.36201 -0.00003 -0.00001 -0.00002 -0.00003 2.36198 R17 2.30577 -0.00003 0.00001 -0.00004 -0.00003 2.30575 R18 2.32144 0.00001 0.00002 0.00000 0.00002 2.32146 R19 2.32187 0.00000 -0.00001 0.00001 0.00000 2.32187 A1 2.08362 0.00000 -0.00005 0.00002 -0.00003 2.08359 A2 2.10601 0.00001 -0.00003 0.00004 0.00001 2.10602 A3 2.09355 0.00000 0.00008 -0.00006 0.00002 2.09357 A4 2.11905 0.00000 0.00002 0.00000 0.00003 2.11908 A5 2.08265 0.00000 -0.00003 0.00003 0.00000 2.08265 A6 2.08148 -0.00001 0.00001 -0.00003 -0.00003 2.08145 A7 2.07349 -0.00001 -0.00002 0.00000 -0.00002 2.07347 A8 2.11030 0.00001 0.00004 0.00000 0.00004 2.11033 A9 2.09938 0.00000 -0.00002 0.00000 -0.00002 2.09936 A10 2.13561 0.00002 0.00000 0.00002 0.00002 2.13562 A11 2.04462 0.00007 0.00011 -0.00003 0.00008 2.04470 A12 2.10296 -0.00009 -0.00011 0.00001 -0.00010 2.10286 A13 2.02288 0.00001 0.00003 -0.00003 0.00000 2.02287 A14 2.15857 -0.00007 0.00001 -0.00009 -0.00008 2.15849 A15 2.10129 0.00007 -0.00004 0.00011 0.00007 2.10136 A16 2.13138 -0.00002 0.00002 -0.00001 0.00001 2.13139 A17 2.03984 -0.00001 0.00005 -0.00007 -0.00003 2.03981 A18 2.11196 0.00003 -0.00007 0.00009 0.00002 2.11198 A19 2.05608 0.00002 -0.00004 0.00009 0.00005 2.05613 A20 2.03072 0.00000 -0.00001 -0.00001 -0.00002 2.03070 A21 2.19598 -0.00002 0.00004 -0.00007 -0.00003 2.19596 A22 1.86661 0.00000 -0.00005 0.00008 0.00003 1.86664 A23 2.05897 -0.00006 -0.00004 0.00001 -0.00002 2.05894 A24 2.07362 0.00002 0.00002 -0.00003 -0.00002 2.07360 A25 2.15060 0.00004 0.00002 0.00002 0.00004 2.15064 A26 2.04506 0.00000 0.00000 0.00000 -0.00001 2.04505 A27 2.04642 0.00001 0.00002 0.00002 0.00004 2.04646 A28 2.19171 -0.00001 -0.00002 -0.00002 -0.00003 2.19167 D1 0.01952 0.00001 0.00018 0.00006 0.00024 0.01976 D2 -3.12606 0.00000 0.00010 0.00005 0.00015 -3.12590 D3 -3.12109 0.00001 0.00018 0.00007 0.00024 -3.12084 D4 0.01653 0.00000 0.00009 0.00006 0.00015 0.01668 D5 -0.02870 0.00000 -0.00010 0.00004 -0.00006 -0.02876 D6 3.10841 0.00000 -0.00009 0.00006 -0.00003 3.10837 D7 3.11191 0.00000 -0.00009 0.00004 -0.00006 3.11186 D8 -0.03417 0.00000 -0.00009 0.00005 -0.00003 -0.03420 D9 0.00150 0.00000 -0.00011 -0.00005 -0.00016 0.00133 D10 3.13608 0.00000 -0.00008 -0.00013 -0.00021 3.13586 D11 -3.13612 0.00000 -0.00003 -0.00005 -0.00007 -3.13619 D12 -0.00154 0.00000 0.00000 -0.00012 -0.00012 -0.00166 D13 0.00936 -0.00001 -0.00017 -0.00002 -0.00019 0.00916 D14 -3.13263 0.00000 -0.00005 -0.00007 -0.00011 -3.13274 D15 -3.13613 -0.00001 -0.00025 -0.00003 -0.00028 -3.13641 D16 0.00507 0.00000 -0.00013 -0.00007 -0.00020 0.00487 D17 -0.01416 0.00000 -0.00005 -0.00006 -0.00011 -0.01426 D18 3.12593 -0.00001 -0.00014 -0.00020 -0.00034 3.12559 D19 3.13440 0.00000 -0.00008 0.00002 -0.00006 3.13435 D20 -0.00870 -0.00001 -0.00017 -0.00012 -0.00029 -0.00898 D21 0.00552 0.00001 0.00013 0.00015 0.00028 0.00580 D22 3.11491 0.00000 0.00005 -0.00001 0.00004 3.11495 D23 -3.13452 0.00001 0.00022 0.00029 0.00052 -3.13400 D24 -0.02513 0.00001 0.00014 0.00014 0.00028 -0.02485 D25 -3.11330 0.00000 -0.00026 -0.00011 -0.00037 -3.11367 D26 0.02737 -0.00001 -0.00029 -0.00015 -0.00044 0.02693 D27 0.02682 0.00000 -0.00035 -0.00025 -0.00060 0.02622 D28 -3.11570 -0.00001 -0.00038 -0.00029 -0.00067 -3.11636 D29 0.01621 0.00000 -0.00005 -0.00014 -0.00019 0.01601 D30 -3.12072 0.00000 -0.00006 -0.00016 -0.00022 -3.12093 D31 -3.09432 0.00000 0.00003 0.00001 0.00004 -3.09428 D32 0.05195 0.00000 0.00002 -0.00001 0.00002 0.05196 D33 0.00186 0.00000 0.00006 0.00012 0.00017 0.00203 D34 3.10986 -0.00001 -0.00003 -0.00005 -0.00008 3.10979 D35 -2.61409 -0.00001 0.00133 -0.00066 0.00067 -2.61342 D36 0.49888 0.00002 0.00136 -0.00046 0.00090 0.49977 D37 0.52307 -0.00001 0.00134 -0.00065 0.00069 0.52376 D38 -2.64715 0.00002 0.00136 -0.00045 0.00092 -2.64623 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002191 0.001800 NO RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-5.912259D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030267 0.027002 -0.035800 2 6 0 -0.013527 0.036671 1.358093 3 6 0 1.175854 0.020856 2.065268 4 6 0 2.375329 -0.003608 1.359560 5 6 0 2.422167 -0.030144 -0.066111 6 6 0 1.165770 -0.022753 -0.728401 7 7 0 1.082254 -0.074265 -2.200959 8 8 0 1.972258 -0.660612 -2.803296 9 8 0 0.096755 0.456262 -2.710722 10 8 0 3.542267 -0.024413 -0.760691 11 1 0 4.289503 -0.001076 -0.105446 12 7 0 3.607592 0.001072 2.140629 13 8 0 4.693671 0.010148 1.522064 14 8 0 3.531853 -0.002957 3.358417 15 1 0 1.179488 0.033848 3.147440 16 7 0 -1.285742 0.069466 2.093010 17 8 0 -2.318160 0.076978 1.427293 18 8 0 -1.226370 0.086683 3.320134 19 1 0 -0.967388 0.058903 -0.577006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394027 0.000000 3 C 2.422655 1.383826 0.000000 4 C 2.781162 2.389196 1.391892 0.000000 5 C 2.453288 2.822309 2.469550 1.426688 0.000000 6 C 1.382996 2.397442 2.794028 2.413085 1.420287 7 N 2.436365 3.725573 4.268314 3.788711 2.520890 8 O 3.484531 4.663336 4.980118 4.233615 2.844660 9 O 2.712122 4.091879 4.915701 4.687279 3.555011 10 O 3.645698 4.139643 3.686192 2.420257 1.317990 11 H 4.320423 4.545265 3.795694 2.410458 1.867976 12 N 4.239285 3.704879 2.432986 1.458959 2.505176 13 O 4.974215 4.710127 3.559526 2.324071 2.771940 14 O 4.920397 4.070944 2.687663 2.309324 3.599936 15 H 3.405374 2.150594 1.082256 2.151268 3.446050 16 N 2.471811 1.469595 2.462232 3.734532 4.291890 17 O 2.716173 2.306025 3.552224 4.694670 4.971161 18 O 3.563217 2.307183 2.711033 4.101736 4.979170 19 H 1.082643 2.157533 3.402432 3.863671 3.428998 6 7 8 9 10 6 C 0.000000 7 N 1.475824 0.000000 8 O 2.315702 1.224221 0.000000 9 O 2.302574 1.229848 2.184831 0.000000 10 O 2.376717 2.851056 2.653660 3.988135 0.000000 11 H 3.185317 3.831837 3.617044 4.957394 0.994109 12 N 3.767544 5.023185 5.249241 6.005729 2.902167 13 O 4.184705 5.187519 5.154101 6.264753 2.556932 14 O 4.722374 6.075548 6.389958 6.988936 4.119177 15 H 3.876278 5.350375 6.043345 5.972337 4.567232 16 N 3.738820 4.905734 5.926330 5.013656 5.609108 17 O 4.098138 4.974928 6.070388 4.806126 6.256370 18 O 4.703716 5.986495 6.948818 6.185344 6.277370 19 H 2.140082 2.618395 3.757072 2.417239 4.514163 11 12 13 14 15 11 H 0.000000 12 N 2.347309 0.000000 13 O 1.676982 1.249909 0.000000 14 O 3.545755 1.220148 2.173058 0.000000 15 H 4.500520 2.628770 3.871936 2.362094 0.000000 16 N 5.993458 4.894043 6.006902 4.981538 2.681501 17 O 6.783553 5.969016 7.012790 6.161030 3.897987 18 O 6.493624 4.976519 6.187551 4.759221 2.412626 19 H 5.278339 5.321590 6.037885 5.977838 4.298976 16 17 18 19 16 N 0.000000 17 O 1.228464 0.000000 18 O 1.228681 2.185166 0.000000 19 H 2.688948 2.417049 3.905834 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909000 1.174436 0.004313 2 6 0 -1.543964 -0.066364 -0.019046 3 6 0 -0.821356 -1.246537 -0.017135 4 6 0 0.568749 -1.181637 0.010394 5 6 0 1.275351 0.057745 0.019518 6 6 0 0.472896 1.229540 0.006155 7 7 0 1.087026 2.571389 -0.012358 8 8 0 2.176185 2.693511 -0.557827 9 8 0 0.433629 3.477907 0.501280 10 8 0 2.588981 0.149596 0.074637 11 1 0 2.943447 -0.778705 0.104015 12 7 0 1.294083 -2.447329 0.032261 13 8 0 2.542096 -2.406872 0.087902 14 8 0 0.659914 -3.489120 -0.003252 15 1 0 -1.322801 -2.205528 -0.030062 16 7 0 -3.012293 -0.123234 -0.041077 17 8 0 -3.615144 0.947116 -0.047699 18 8 0 -3.532151 -1.236469 -0.051640 19 1 0 -1.486513 2.090016 0.021849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5602324 0.5227217 0.2731483 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1105.2861634073 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000007 0.000159 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -920.954671722 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0086 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 -0.000000209 -0.000002898 -0.000007722 2 6 -0.000000611 -0.000000316 0.000016704 3 6 -0.000018248 0.000002644 -0.000011367 4 6 0.000024155 -0.000006703 0.000027209 5 6 0.000000920 0.000007225 -0.000013528 6 6 0.000001150 0.000002867 -0.000000933 7 7 0.000009792 -0.000004346 0.000003188 8 8 0.000006256 0.000004819 0.000004185 9 8 -0.000002827 0.000005741 -0.000005746 10 8 0.000013775 -0.000009000 0.000018172 11 1 -0.000018266 0.000003072 -0.000011822 12 7 -0.000016296 -0.000000802 -0.000011040 13 8 -0.000004106 0.000000175 0.000008681 14 8 0.000002626 0.000001232 0.000001168 15 1 -0.000001341 -0.000002858 0.000000728 16 7 0.000011785 -0.000002510 -0.000001568 17 8 -0.000006741 -0.000000162 -0.000007782 18 8 -0.000004525 -0.000002358 -0.000003691 19 1 0.000002710 0.000004179 -0.000004835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027209 RMS 0.000009019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024312 RMS 0.000005001 Search for a local minimum. Step number 19 out of a maximum of 95 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 8 7 9 10 12 11 13 14 15 16 17 18 19 DE= -1.65D-07 DEPred=-5.91D-08 R= 2.80D+00 Trust test= 2.80D+00 RLast= 2.24D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 1 1 1 0 -1 1 0 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00317 0.00575 0.00654 0.02005 0.02139 Eigenvalues --- 0.02171 0.02350 0.02620 0.02733 0.02798 Eigenvalues --- 0.02817 0.02859 0.04978 0.10563 0.10875 Eigenvalues --- 0.11536 0.15620 0.15886 0.19723 0.22352 Eigenvalues --- 0.23075 0.24226 0.24768 0.24871 0.24973 Eigenvalues --- 0.24993 0.25099 0.25465 0.25810 0.29058 Eigenvalues --- 0.32123 0.33056 0.33414 0.33734 0.34732 Eigenvalues --- 0.40279 0.41859 0.47592 0.49054 0.52168 Eigenvalues --- 0.53039 0.55759 0.56162 0.61332 0.89222 Eigenvalues --- 0.93435 0.94155 0.94463 0.94863 0.95562 Eigenvalues --- 1.02555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.13950 -0.09725 -0.05018 -0.01879 0.02672 Iteration 1 RMS(Cart)= 0.00014745 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 2.63433 0.00001 0.00002 0.00001 0.00003 2.63436 R2 2.61348 0.00000 0.00000 0.00001 0.00000 2.61349 R3 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R4 2.61505 -0.00001 0.00000 -0.00001 -0.00001 2.61504 R5 2.77713 -0.00001 -0.00001 -0.00002 -0.00003 2.77710 R6 2.63029 0.00001 0.00002 0.00000 0.00002 2.63031 R7 2.04517 0.00000 0.00000 0.00000 0.00001 2.04517 R8 2.69605 0.00001 0.00001 0.00003 0.00004 2.69609 R9 2.75703 -0.00002 -0.00004 -0.00003 -0.00007 2.75696 R10 2.68395 -0.00001 0.00001 -0.00001 0.00000 2.68396 R11 2.49064 -0.00001 0.00000 -0.00002 -0.00002 2.49062 R12 2.78890 0.00000 -0.00001 0.00001 0.00000 2.78890 R13 2.31344 0.00000 0.00000 0.00000 0.00000 2.31344 R14 2.32408 0.00001 0.00000 0.00001 0.00002 2.32409 R15 1.87859 -0.00002 -0.00002 -0.00005 -0.00007 1.87853 R16 2.36198 -0.00001 0.00000 0.00000 -0.00001 2.36198 R17 2.30575 0.00000 -0.00001 0.00000 0.00000 2.30574 R18 2.32146 0.00001 0.00000 0.00001 0.00001 2.32147 R19 2.32187 0.00000 0.00000 0.00000 0.00000 2.32187 A1 2.08359 0.00000 -0.00001 0.00000 -0.00001 2.08358 A2 2.10602 0.00000 0.00001 0.00002 0.00003 2.10605 A3 2.09357 0.00000 0.00001 -0.00002 -0.00002 2.09356 A4 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A5 2.08265 0.00000 0.00000 0.00000 0.00000 2.08265 A6 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A7 2.07347 0.00000 0.00001 0.00002 0.00003 2.07350 A8 2.11033 0.00000 0.00001 0.00000 0.00000 2.11033 A9 2.09936 0.00000 -0.00001 -0.00002 -0.00003 2.09933 A10 2.13562 -0.00001 -0.00001 -0.00003 -0.00004 2.13559 A11 2.04470 0.00001 0.00002 0.00003 0.00004 2.04475 A12 2.10286 0.00000 -0.00001 0.00001 -0.00001 2.10285 A13 2.02287 0.00000 0.00000 0.00002 0.00002 2.02289 A14 2.15849 0.00000 0.00000 -0.00001 -0.00001 2.15848 A15 2.10136 0.00000 0.00000 -0.00001 -0.00001 2.10136 A16 2.13139 0.00000 0.00001 -0.00001 0.00001 2.13139 A17 2.03981 0.00001 0.00000 0.00003 0.00003 2.03983 A18 2.11198 -0.00001 -0.00001 -0.00002 -0.00003 2.11195 A19 2.05613 -0.00001 -0.00001 -0.00001 -0.00001 2.05612 A20 2.03070 0.00000 -0.00002 0.00004 0.00002 2.03072 A21 2.19596 0.00000 0.00002 -0.00003 -0.00001 2.19595 A22 1.86664 0.00000 0.00003 -0.00006 -0.00003 1.86661 A23 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 A24 2.07360 0.00001 0.00001 0.00001 0.00002 2.07362 A25 2.15064 -0.00001 -0.00001 -0.00001 -0.00002 2.15062 A26 2.04505 0.00000 0.00000 -0.00001 -0.00001 2.04504 A27 2.04646 0.00000 0.00001 0.00000 0.00001 2.04647 A28 2.19167 0.00000 -0.00001 0.00001 0.00000 2.19167 D1 0.01976 0.00000 0.00004 0.00004 0.00008 0.01984 D2 -3.12590 0.00000 0.00003 0.00005 0.00008 -3.12582 D3 -3.12084 0.00000 0.00005 0.00006 0.00011 -3.12073 D4 0.01668 0.00000 0.00004 0.00008 0.00012 0.01679 D5 -0.02876 0.00000 -0.00002 0.00002 -0.00001 -0.02876 D6 3.10837 0.00000 -0.00001 -0.00001 -0.00002 3.10835 D7 3.11186 0.00000 -0.00003 -0.00001 -0.00004 3.11182 D8 -0.03420 0.00000 -0.00002 -0.00004 -0.00006 -0.03426 D9 0.00133 0.00000 -0.00002 -0.00005 -0.00007 0.00127 D10 3.13586 0.00000 -0.00003 -0.00001 -0.00004 3.13582 D11 -3.13619 0.00000 0.00000 -0.00007 -0.00007 -3.13626 D12 -0.00166 0.00000 -0.00001 -0.00003 -0.00004 -0.00170 D13 0.00916 0.00000 -0.00003 -0.00011 -0.00014 0.00903 D14 -3.13274 0.00000 -0.00004 -0.00011 -0.00015 -3.13289 D15 -3.13641 0.00000 -0.00004 -0.00009 -0.00014 -3.13655 D16 0.00487 0.00000 -0.00006 -0.00009 -0.00015 0.00472 D17 -0.01426 0.00000 -0.00003 0.00001 -0.00002 -0.01428 D18 3.12559 0.00000 -0.00007 -0.00004 -0.00011 3.12549 D19 3.13435 0.00000 -0.00002 -0.00003 -0.00004 3.13430 D20 -0.00898 0.00000 -0.00006 -0.00007 -0.00013 -0.00912 D21 0.00580 0.00000 0.00005 0.00004 0.00008 0.00588 D22 3.11495 0.00000 0.00000 0.00014 0.00014 3.11509 D23 -3.13400 0.00000 0.00009 0.00009 0.00018 -3.13382 D24 -0.02485 0.00000 0.00004 0.00019 0.00023 -0.02462 D25 -3.11367 0.00000 0.00006 -0.00015 -0.00010 -3.11377 D26 0.02693 0.00000 0.00002 -0.00016 -0.00014 0.02679 D27 0.02622 0.00000 0.00001 -0.00020 -0.00019 0.02603 D28 -3.11636 0.00000 -0.00002 -0.00021 -0.00023 -3.11659 D29 0.01601 0.00000 -0.00002 -0.00005 -0.00007 0.01594 D30 -3.12093 0.00000 -0.00003 -0.00002 -0.00005 -3.12099 D31 -3.09428 0.00000 0.00002 -0.00015 -0.00012 -3.09440 D32 0.05196 0.00000 0.00001 -0.00012 -0.00011 0.05185 D33 0.00203 0.00000 -0.00003 -0.00015 -0.00018 0.00185 D34 3.10979 0.00000 -0.00008 -0.00005 -0.00012 3.10967 D35 -2.61342 0.00000 0.00000 -0.00028 -0.00027 -2.61369 D36 0.49977 0.00000 0.00005 -0.00029 -0.00023 0.49954 D37 0.52376 0.00000 0.00002 -0.00031 -0.00029 0.52347 D38 -2.64623 0.00000 0.00006 -0.00032 -0.00025 -2.64648 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-7.255316D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 -DE/DX = 0.0 ! ! R2 R(1,6) 1.383 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0826 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3838 -DE/DX = 0.0 ! ! R5 R(2,16) 1.4696 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3919 -DE/DX = 0.0 ! ! R7 R(3,15) 1.0823 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4267 -DE/DX = 0.0 ! ! R9 R(4,12) 1.459 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4203 -DE/DX = 0.0 ! ! R11 R(5,10) 1.318 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4758 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2242 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2298 -DE/DX = 0.0 ! ! R15 R(10,11) 0.9941 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2499 -DE/DX = 0.0 ! ! R17 R(12,14) 1.2201 -DE/DX = 0.0 ! ! R18 R(16,17) 1.2285 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2287 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3809 -DE/DX = 0.0 ! ! A2 A(2,1,19) 120.6662 -DE/DX = 0.0 ! ! A3 A(6,1,19) 119.9529 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4143 -DE/DX = 0.0 ! ! A5 A(1,2,16) 119.3269 -DE/DX = 0.0 ! ! A6 A(3,2,16) 119.2584 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.8012 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.9132 -DE/DX = 0.0 ! ! A9 A(4,3,15) 120.2843 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.3623 -DE/DX = 0.0 ! ! A11 A(3,4,12) 117.1528 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.4848 -DE/DX = 0.0 ! ! A13 A(4,5,6) 115.9022 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.6724 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.3992 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1194 -DE/DX = 0.0 ! ! A17 A(1,6,7) 116.8724 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.0077 -DE/DX = 0.0 ! ! A19 A(6,7,8) 117.8077 -DE/DX = 0.0 ! ! A20 A(6,7,9) 116.3507 -DE/DX = 0.0 ! ! A21 A(8,7,9) 125.819 -DE/DX = 0.0 ! ! A22 A(5,10,11) 106.9506 -DE/DX = 0.0 ! ! A23 A(4,12,13) 117.9688 -DE/DX = 0.0 ! ! A24 A(4,12,14) 118.8086 -DE/DX = 0.0 ! ! A25 A(13,12,14) 123.2225 -DE/DX = 0.0 ! ! A26 A(2,16,17) 117.1729 -DE/DX = 0.0 ! ! A27 A(2,16,18) 117.2535 -DE/DX = 0.0 ! ! A28 A(17,16,18) 125.5736 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1323 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) -179.101 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -178.8111 -DE/DX = 0.0 ! ! D4 D(19,1,2,16) 0.9556 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.6476 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 178.0967 -DE/DX = 0.0 ! ! D7 D(19,1,6,5) 178.2962 -DE/DX = 0.0 ! ! D8 D(19,1,6,7) -1.9595 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0764 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) 179.6717 -DE/DX = 0.0 ! ! D11 D(16,2,3,4) -179.6904 -DE/DX = 0.0 ! ! D12 D(16,2,3,15) -0.0951 -DE/DX = 0.0 ! ! D13 D(1,2,16,17) 0.5251 -DE/DX = 0.0 ! ! D14 D(1,2,16,18) -179.4929 -DE/DX = 0.0 ! ! D15 D(3,2,16,17) -179.7032 -DE/DX = 0.0 ! ! D16 D(3,2,16,18) 0.2789 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.8172 -DE/DX = 0.0 ! ! D18 D(2,3,4,12) 179.0832 -DE/DX = 0.0 ! ! D19 D(15,3,4,5) 179.5849 -DE/DX = 0.0 ! ! D20 D(15,3,4,12) -0.5147 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3322 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) 178.4734 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) -179.565 -DE/DX = 0.0 ! ! D24 D(12,4,5,10) -1.4238 -DE/DX = 0.0 ! ! D25 D(3,4,12,13) -178.4004 -DE/DX = 0.0 ! ! D26 D(3,4,12,14) 1.5431 -DE/DX = 0.0 ! ! D27 D(5,4,12,13) 1.502 -DE/DX = 0.0 ! ! D28 D(5,4,12,14) -178.5545 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.9176 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) -178.8163 -DE/DX = 0.0 ! ! D31 D(10,5,6,1) -177.289 -DE/DX = 0.0 ! ! D32 D(10,5,6,7) 2.9772 -DE/DX = 0.0 ! ! D33 D(4,5,10,11) 0.1164 -DE/DX = 0.0 ! ! D34 D(6,5,10,11) 178.1778 -DE/DX = 0.0 ! ! D35 D(1,6,7,8) -149.738 -DE/DX = 0.0 ! ! D36 D(1,6,7,9) 28.6349 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 30.0093 -DE/DX = 0.0 ! ! D38 D(5,6,7,9) -151.6179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030267 0.027002 -0.035800 2 6 0 -0.013527 0.036671 1.358093 3 6 0 1.175854 0.020856 2.065268 4 6 0 2.375329 -0.003608 1.359560 5 6 0 2.422167 -0.030144 -0.066111 6 6 0 1.165770 -0.022753 -0.728401 7 7 0 1.082254 -0.074265 -2.200959 8 8 0 1.972258 -0.660612 -2.803296 9 8 0 0.096755 0.456262 -2.710722 10 8 0 3.542267 -0.024413 -0.760691 11 1 0 4.289503 -0.001076 -0.105446 12 7 0 3.607592 0.001072 2.140629 13 8 0 4.693671 0.010148 1.522064 14 8 0 3.531853 -0.002957 3.358417 15 1 0 1.179488 0.033848 3.147440 16 7 0 -1.285742 0.069466 2.093010 17 8 0 -2.318160 0.076978 1.427293 18 8 0 -1.226370 0.086683 3.320134 19 1 0 -0.967388 0.058903 -0.577006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394027 0.000000 3 C 2.422655 1.383826 0.000000 4 C 2.781162 2.389196 1.391892 0.000000 5 C 2.453288 2.822309 2.469550 1.426688 0.000000 6 C 1.382996 2.397442 2.794028 2.413085 1.420287 7 N 2.436365 3.725573 4.268314 3.788711 2.520890 8 O 3.484531 4.663336 4.980118 4.233615 2.844660 9 O 2.712122 4.091879 4.915701 4.687279 3.555011 10 O 3.645698 4.139643 3.686192 2.420257 1.317990 11 H 4.320423 4.545265 3.795694 2.410458 1.867976 12 N 4.239285 3.704879 2.432986 1.458959 2.505176 13 O 4.974215 4.710127 3.559526 2.324071 2.771940 14 O 4.920397 4.070944 2.687663 2.309324 3.599936 15 H 3.405374 2.150594 1.082256 2.151268 3.446050 16 N 2.471811 1.469595 2.462232 3.734532 4.291890 17 O 2.716173 2.306025 3.552224 4.694670 4.971161 18 O 3.563217 2.307183 2.711033 4.101736 4.979170 19 H 1.082643 2.157533 3.402432 3.863671 3.428998 6 7 8 9 10 6 C 0.000000 7 N 1.475824 0.000000 8 O 2.315702 1.224221 0.000000 9 O 2.302574 1.229848 2.184831 0.000000 10 O 2.376717 2.851056 2.653660 3.988135 0.000000 11 H 3.185317 3.831837 3.617044 4.957394 0.994109 12 N 3.767544 5.023185 5.249241 6.005729 2.902167 13 O 4.184705 5.187519 5.154101 6.264753 2.556932 14 O 4.722374 6.075548 6.389958 6.988936 4.119177 15 H 3.876278 5.350375 6.043345 5.972337 4.567232 16 N 3.738820 4.905734 5.926330 5.013656 5.609108 17 O 4.098138 4.974928 6.070388 4.806126 6.256370 18 O 4.703716 5.986495 6.948818 6.185344 6.277370 19 H 2.140082 2.618395 3.757072 2.417239 4.514163 11 12 13 14 15 11 H 0.000000 12 N 2.347309 0.000000 13 O 1.676982 1.249909 0.000000 14 O 3.545755 1.220148 2.173058 0.000000 15 H 4.500520 2.628770 3.871936 2.362094 0.000000 16 N 5.993458 4.894043 6.006902 4.981538 2.681501 17 O 6.783553 5.969016 7.012790 6.161030 3.897987 18 O 6.493624 4.976519 6.187551 4.759221 2.412626 19 H 5.278339 5.321590 6.037885 5.977838 4.298976 16 17 18 19 16 N 0.000000 17 O 1.228464 0.000000 18 O 1.228681 2.185166 0.000000 19 H 2.688948 2.417049 3.905834 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909000 1.174436 0.004313 2 6 0 -1.543964 -0.066364 -0.019046 3 6 0 -0.821356 -1.246537 -0.017135 4 6 0 0.568749 -1.181637 0.010394 5 6 0 1.275351 0.057745 0.019518 6 6 0 0.472896 1.229540 0.006155 7 7 0 1.087026 2.571389 -0.012358 8 8 0 2.176185 2.693511 -0.557827 9 8 0 0.433629 3.477907 0.501280 10 8 0 2.588981 0.149596 0.074637 11 1 0 2.943447 -0.778705 0.104015 12 7 0 1.294083 -2.447329 0.032261 13 8 0 2.542096 -2.406872 0.087902 14 8 0 0.659914 -3.489120 -0.003252 15 1 0 -1.322801 -2.205528 -0.030062 16 7 0 -3.012293 -0.123234 -0.041077 17 8 0 -3.615144 0.947116 -0.047699 18 8 0 -3.532151 -1.236469 -0.051640 19 1 0 -1.486513 2.090016 0.021849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5602324 0.5227217 0.2731483 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24292 -19.23824 -19.23696 -19.21243 -19.21213 Alpha occ. eigenvalues -- -19.21050 -19.20885 -14.62891 -14.60541 -14.60427 Alpha occ. eigenvalues -- -10.35551 -10.31202 -10.30376 -10.29855 -10.28171 Alpha occ. eigenvalues -- -10.27981 -1.27995 -1.25694 -1.25543 -1.14283 Alpha occ. eigenvalues -- -1.10310 -1.08495 -1.08253 -0.95517 -0.88383 Alpha occ. eigenvalues -- -0.86739 -0.77155 -0.75410 -0.74983 -0.66880 Alpha occ. eigenvalues -- -0.62785 -0.61333 -0.59426 -0.58903 -0.58619 Alpha occ. eigenvalues -- -0.57265 -0.56592 -0.56418 -0.55662 -0.54837 Alpha occ. eigenvalues -- -0.53372 -0.52742 -0.49456 -0.48210 -0.46612 Alpha occ. eigenvalues -- -0.43710 -0.41410 -0.36491 -0.36354 -0.35055 Alpha occ. eigenvalues -- -0.34691 -0.33944 -0.33765 -0.33459 -0.33026 Alpha occ. eigenvalues -- -0.32242 -0.31584 -0.30272 Alpha virt. eigenvalues -- -0.14325 -0.12161 -0.10850 -0.04101 -0.02645 Alpha virt. eigenvalues -- 0.02975 0.08284 0.09913 0.10716 0.12800 Alpha virt. eigenvalues -- 0.15034 0.16693 0.18498 0.22885 0.23385 Alpha virt. eigenvalues -- 0.23754 0.24481 0.26455 0.28081 0.30094 Alpha virt. eigenvalues -- 0.31247 0.40211 0.40715 0.42530 0.43447 Alpha virt. eigenvalues -- 0.43792 0.44159 0.46852 0.47915 0.50770 Alpha virt. eigenvalues -- 0.51286 0.51646 0.55988 0.56892 0.58642 Alpha virt. eigenvalues -- 0.59122 0.59237 0.63138 0.64089 0.64776 Alpha virt. eigenvalues -- 0.66612 0.67667 0.71533 0.72339 0.73128 Alpha virt. eigenvalues -- 0.73854 0.74688 0.75384 0.75625 0.76901 Alpha virt. eigenvalues -- 0.77471 0.80403 0.83630 0.85285 0.86790 Alpha virt. eigenvalues -- 0.88249 0.88728 0.91630 0.91831 0.91977 Alpha virt. eigenvalues -- 0.93588 0.94026 0.94301 0.94922 0.95849 Alpha virt. eigenvalues -- 0.97688 0.98812 1.00939 1.01435 1.04017 Alpha virt. eigenvalues -- 1.05048 1.07451 1.09573 1.10942 1.13328 Alpha virt. eigenvalues -- 1.14685 1.15847 1.18317 1.21699 1.21933 Alpha virt. eigenvalues -- 1.23686 1.24360 1.25538 1.28535 1.31167 Alpha virt. eigenvalues -- 1.34159 1.35594 1.35859 1.37851 1.39078 Alpha virt. eigenvalues -- 1.40363 1.42412 1.44970 1.47346 1.49833 Alpha virt. eigenvalues -- 1.56420 1.57028 1.62207 1.62915 1.63980 Alpha virt. eigenvalues -- 1.65743 1.66987 1.67269 1.67619 1.69229 Alpha virt. eigenvalues -- 1.69896 1.71082 1.73426 1.74990 1.75092 Alpha virt. eigenvalues -- 1.77587 1.78518 1.79319 1.79781 1.80551 Alpha virt. eigenvalues -- 1.84524 1.86502 1.87661 1.87878 1.89099 Alpha virt. eigenvalues -- 1.90469 1.92293 1.93468 1.96083 1.98777 Alpha virt. eigenvalues -- 2.01762 2.03275 2.05402 2.06304 2.07216 Alpha virt. eigenvalues -- 2.09048 2.10613 2.13128 2.14533 2.16916 Alpha virt. eigenvalues -- 2.19452 2.21599 2.30203 2.33805 2.35230 Alpha virt. eigenvalues -- 2.36246 2.41649 2.42639 2.46166 2.48915 Alpha virt. eigenvalues -- 2.48989 2.49828 2.51412 2.54575 2.61596 Alpha virt. eigenvalues -- 2.61822 2.62424 2.63378 2.68137 2.69353 Alpha virt. eigenvalues -- 2.71050 2.76373 2.76472 2.83356 2.84320 Alpha virt. eigenvalues -- 2.85009 2.86452 2.86679 2.87780 2.91994 Alpha virt. eigenvalues -- 2.97284 3.01170 3.01627 3.10965 3.12696 Alpha virt. eigenvalues -- 3.23344 3.38460 3.61000 3.69524 3.74318 Alpha virt. eigenvalues -- 3.78501 3.85524 3.89900 3.93034 3.95738 Alpha virt. eigenvalues -- 4.01684 4.05079 4.07833 4.10406 4.28815 Alpha virt. eigenvalues -- 4.33521 4.53526 4.87018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232024 0.417571 -0.107330 -0.044703 -0.066010 0.433600 2 C 0.417571 5.058503 0.419530 -0.012965 -0.038386 -0.023671 3 C -0.107330 0.419530 5.309109 0.378059 -0.070234 -0.038704 4 C -0.044703 -0.012965 0.378059 5.251234 0.329202 -0.042008 5 C -0.066010 -0.038386 -0.070234 0.329202 4.808359 0.389809 6 C 0.433600 -0.023671 -0.038704 -0.042008 0.389809 5.181290 7 N -0.041037 0.003517 0.000320 0.004572 -0.025323 0.134430 8 O 0.005036 0.000021 -0.000024 0.000367 -0.002252 -0.078996 9 O 0.007198 0.001624 0.000008 -0.000069 0.003431 -0.104579 10 O 0.003866 -0.000204 0.004676 -0.071617 0.364657 -0.069301 11 H -0.000112 -0.000056 -0.000422 -0.008266 -0.019310 0.006939 12 N 0.000423 0.003430 -0.042098 0.161700 -0.028044 0.003094 13 O -0.000013 0.000021 0.008584 -0.063661 -0.009544 0.000621 14 O 0.000006 0.001844 0.000799 -0.097151 0.004993 -0.000027 15 H 0.005454 -0.021844 0.331275 -0.025906 0.004497 -0.000350 16 N -0.031244 0.154001 -0.033400 0.003462 0.000461 0.003694 17 O 0.003517 -0.104262 0.008033 0.000022 -0.000001 0.001930 18 O 0.007812 -0.105101 0.003927 0.002062 0.000011 0.000014 19 H 0.333742 -0.022817 0.005824 -0.000494 0.005435 -0.030221 7 8 9 10 11 12 1 C -0.041037 0.005036 0.007198 0.003866 -0.000112 0.000423 2 C 0.003517 0.000021 0.001624 -0.000204 -0.000056 0.003430 3 C 0.000320 -0.000024 0.000008 0.004676 -0.000422 -0.042098 4 C 0.004572 0.000367 -0.000069 -0.071617 -0.008266 0.161700 5 C -0.025323 -0.002252 0.003431 0.364657 -0.019310 -0.028044 6 C 0.134430 -0.078996 -0.104579 -0.069301 0.006939 0.003094 7 N 5.972473 0.292900 0.298114 -0.001840 -0.000090 -0.000028 8 O 0.292900 8.229369 -0.090020 -0.008364 0.000242 0.000001 9 O 0.298114 -0.090020 8.239882 -0.000032 0.000002 0.000000 10 O -0.001840 -0.008364 -0.000032 8.194714 0.210926 -0.003602 11 H -0.000090 0.000242 0.000002 0.210926 0.282379 -0.005113 12 N -0.000028 0.000001 0.000000 -0.003602 -0.005113 5.983743 13 O 0.000000 0.000000 0.000000 -0.038658 0.068855 0.210725 14 O 0.000000 0.000000 0.000000 -0.000080 0.000870 0.320663 15 H 0.000002 0.000000 0.000000 -0.000015 -0.000024 -0.010634 16 N -0.000042 0.000000 -0.000005 0.000000 0.000000 -0.000046 17 O -0.000003 0.000000 0.000001 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 19 H -0.009550 0.000184 0.015344 -0.000027 0.000002 0.000002 13 14 15 16 17 18 1 C -0.000013 0.000006 0.005454 -0.031244 0.003517 0.007812 2 C 0.000021 0.001844 -0.021844 0.154001 -0.104262 -0.105101 3 C 0.008584 0.000799 0.331275 -0.033400 0.008033 0.003927 4 C -0.063661 -0.097151 -0.025906 0.003462 0.000022 0.002062 5 C -0.009544 0.004993 0.004497 0.000461 -0.000001 0.000011 6 C 0.000621 -0.000027 -0.000350 0.003694 0.001930 0.000014 7 N 0.000000 0.000000 0.000002 -0.000042 -0.000003 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 -0.000005 0.000001 0.000000 10 O -0.038658 -0.000080 -0.000015 0.000000 0.000000 0.000000 11 H 0.068855 0.000870 -0.000024 0.000000 0.000000 0.000000 12 N 0.210725 0.320663 -0.010634 -0.000046 0.000000 -0.000006 13 O 8.355279 -0.095466 0.000198 0.000000 0.000000 0.000000 14 O -0.095466 8.202226 0.017441 -0.000004 0.000000 0.000001 15 H 0.000198 0.017441 0.449704 -0.010011 0.000174 0.018051 16 N 0.000000 -0.000004 -0.010011 5.941294 0.297979 0.297382 17 O 0.000000 0.000000 0.000174 0.297979 8.254298 -0.100574 18 O 0.000000 0.000001 0.018051 0.297382 -0.100574 8.257335 19 H 0.000000 0.000000 -0.000083 -0.010127 0.017331 0.000167 19 1 C 0.333742 2 C -0.022817 3 C 0.005824 4 C -0.000494 5 C 0.005435 6 C -0.030221 7 N -0.009550 8 O 0.000184 9 O 0.015344 10 O -0.000027 11 H 0.000002 12 N 0.000002 13 O 0.000000 14 O 0.000000 15 H -0.000083 16 N -0.010127 17 O 0.017331 18 O 0.000167 19 H 0.455822 Mulliken charges: 1 1 C -0.159800 2 C 0.269244 3 C -0.177932 4 C 0.236160 5 C 0.348249 6 C 0.232435 7 N 0.371585 8 O -0.348464 9 O -0.370896 10 O -0.585099 11 H 0.463177 12 N 0.405789 13 O -0.436943 14 O -0.356116 15 H 0.242068 16 N 0.386604 17 O -0.378444 18 O -0.381082 19 H 0.239466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.079665 2 C 0.269244 3 C 0.064136 4 C 0.236160 5 C 0.348249 6 C 0.232435 7 N 0.371585 8 O -0.348464 9 O -0.370896 10 O -0.121922 12 N 0.405789 13 O -0.436943 14 O -0.356116 16 N 0.386604 17 O -0.378444 18 O -0.381082 Electronic spatial extent (au): = 3579.5985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9128 Y= -1.5162 Z= 0.0534 Tot= 1.7706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.3327 YY= -105.7245 ZZ= -84.3026 XY= -3.9178 XZ= 1.3292 YZ= -0.6594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2128 YY= -7.6046 ZZ= 13.8173 XY= -3.9178 XZ= 1.3292 YZ= -0.6594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 61.4840 YYY= -7.1194 ZZZ= -0.0598 XYY= -22.4788 XXY= -5.4703 XXZ= 5.1484 XZZ= 0.4279 YZZ= -2.7812 YYZ= -4.1929 XYZ= 4.1423 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2361.7960 YYYY= -2250.2672 ZZZZ= -87.3989 XXXY= -30.8139 XXXZ= 4.1403 YYYX= -1.5352 YYYZ= -17.2279 ZZZX= 0.3176 ZZZY= -0.5366 XXYY= -759.5935 XXZZ= -348.9884 YYZZ= -333.2215 XXYZ= 10.9964 YYXZ= 7.3695 ZZXY= -3.2084 N-N= 1.105286163407D+03 E-N=-4.365225922320D+03 KE= 9.130665305279D+02 B after Tr= -0.002416 0.016323 0.006598 Rot= 0.999994 0.000600 0.000742 0.003286 Ang= 0.39 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 N,6,B6,1,A5,2,D4,0 O,7,B7,6,A6,1,D5,0 O,7,B8,6,A7,1,D6,0 O,5,B9,6,A8,1,D7,0 H,10,B10,5,A9,6,D8,0 N,4,B11,5,A10,6,D9,0 O,12,B12,4,A11,5,D10,0 O,12,B13,4,A12,5,D11,0 H,3,B14,4,A13,5,D12,0 N,2,B15,1,A14,6,D13,0 O,16,B16,2,A15,1,D14,0 O,16,B17,2,A16,1,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.39402687 B2=1.38382587 B3=1.39189204 B4=1.42668775 B5=1.38299581 B6=1.47582385 B7=1.22422145 B8=1.22984822 B9=1.31798987 B10=0.99410871 B11=1.45895883 B12=1.2499086 B13=1.22014787 B14=1.08225558 B15=1.469595 B16=1.22846361 B17=1.22868068 B18=1.08264305 A1=121.41428507 A2=118.80124802 A3=122.36229354 A4=119.38090037 A5=116.87242315 A6=117.80769094 A7=116.35074211 A8=120.39921162 A9=106.95056616 A10=120.48478549 A11=117.96884652 A12=118.80864908 A13=120.28434699 A14=119.32691565 A15=117.17286247 A16=117.25353405 A17=120.66615995 D1=0.07640776 D2=-0.817241 D3=1.13227867 D4=178.09667694 D5=-149.73801298 D6=28.63485366 D7=-177.28897181 D8=178.17780206 D9=-179.56498333 D10=1.50204414 D11=-178.55450917 D12=179.58485268 D13=-179.1010421 D14=0.52508231 D15=-179.4928809 D16=-178.81110795 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C6H3N3O7\BESSELMAN\23-May-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H3O7N3 picric ac id, trinitrophenol\\0,1\C,-0.0311679918,0.019019969,-0.0338338721\C,-0 .0144274366,0.0286888717,1.3600589411\C,1.1749532162,0.0128734836,2.06 72347085\C,2.3744285257,-0.0115905591,1.3615265971\C,2.4212668355,-0.0 381267366,-0.0641451494\C,1.1648697412,-0.0307350495,-0.7264344714\N,1 .0813537297,-0.082247917,-2.1989926298\O,1.9713570597,-0.6685941488,-2 .8013300231\O,0.0958546002,0.448279462,-2.7087561253\O,3.5413663997,-0 .0323954754,-0.75872518\H,4.2886019573,-0.0090587571,-0.1034797659\N,3 .6066912288,-0.0069108095,2.1425948391\O,4.6927702442,0.0021659088,1.5 240307865\O,3.5309526882,-0.0109392346,3.3603831113\H,1.1785869662,0.0 258657084,3.1494061972\N,-1.2866424736,0.0614833365,2.0949758706\O,-2. 3190609674,0.0689958772,1.4292593704\O,-1.2272702328,0.0787004875,3.32 21004406\H,-0.9682885611,0.0509206218,-0.5750393351\\Version=EM64L-G09 RevD.01\State=1-A\HF=-920.9546717\RMSD=4.144e-09\RMSF=9.019e-06\Dipole =0.5963388,0.0122427,0.3598219\Quadrupole=-2.3648439,10.1842176,-7.819 3737,1.500662,1.1800617,-0.4965113\PG=C01 [X(C6H3N3O7)]\\@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 2 hours 10 minutes 7.9 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:31:36 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" ------------------------------------ C6H3O7N3 picric acid, trinitrophenol ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0302674183,0.0270024517,-0.0358001831 C,0,-0.0135268631,0.0366713544,1.3580926301 C,0,1.1758537896,0.0208559663,2.0652683975 C,0,2.3753290992,-0.0036080764,1.3595602861 C,0,2.422167409,-0.0301442539,-0.0661114604 C,0,1.1657703147,-0.0227525668,-0.7284007825 N,0,1.0822543031,-0.0742654343,-2.2009589409 O,0,1.9722576331,-0.6606116661,-2.8032963342 O,0,0.0967551737,0.4562619447,-2.7107224364 O,0,3.5422669732,-0.0244129927,-0.760691491 H,0,4.2895025308,-0.0010762745,-0.1054460769 N,0,3.6075918023,0.0010716732,2.1406285281 O,0,4.6936708176,0.0101483915,1.5220644754 O,0,3.5318532616,-0.0029567519,3.3584168003 H,0,1.1794875397,0.0338481911,3.1474398862 N,0,-1.2857419001,0.0694658192,2.0930095595 O,0,-2.318160394,0.0769783599,1.4272930594 O,0,-1.2263696593,0.0866829702,3.3201341295 H,0,-0.9673879876,0.0589031045,-0.5770056461 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.383 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0826 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3838 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.4696 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3919 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.0823 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4267 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.459 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4203 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.318 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4758 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.2242 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.2298 calculate D2E/DX2 analytically ! ! R15 R(10,11) 0.9941 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.2499 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.2201 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.2285 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2287 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.3809 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 120.6662 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 119.9529 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4143 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 119.3269 calculate D2E/DX2 analytically ! ! A6 A(3,2,16) 119.2584 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.8012 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.9132 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 120.2843 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.3623 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 117.1528 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 120.4848 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 115.9022 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 123.6724 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 120.3992 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1194 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 116.8724 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 121.0077 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 117.8077 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 116.3507 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 125.819 calculate D2E/DX2 analytically ! ! A22 A(5,10,11) 106.9506 calculate D2E/DX2 analytically ! ! A23 A(4,12,13) 117.9688 calculate D2E/DX2 analytically ! ! A24 A(4,12,14) 118.8086 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 123.2225 calculate D2E/DX2 analytically ! ! A26 A(2,16,17) 117.1729 calculate D2E/DX2 analytically ! ! A27 A(2,16,18) 117.2535 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 125.5736 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) -179.101 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -178.8111 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,16) 0.9556 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.6476 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 178.0967 calculate D2E/DX2 analytically ! ! D7 D(19,1,6,5) 178.2962 calculate D2E/DX2 analytically ! ! D8 D(19,1,6,7) -1.9595 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0764 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) 179.6717 calculate D2E/DX2 analytically ! ! D11 D(16,2,3,4) -179.6904 calculate D2E/DX2 analytically ! ! D12 D(16,2,3,15) -0.0951 calculate D2E/DX2 analytically ! ! D13 D(1,2,16,17) 0.5251 calculate D2E/DX2 analytically ! ! D14 D(1,2,16,18) -179.4929 calculate D2E/DX2 analytically ! ! D15 D(3,2,16,17) -179.7032 calculate D2E/DX2 analytically ! ! D16 D(3,2,16,18) 0.2789 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.8172 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,12) 179.0832 calculate D2E/DX2 analytically ! ! D19 D(15,3,4,5) 179.5849 calculate D2E/DX2 analytically ! ! D20 D(15,3,4,12) -0.5147 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.3322 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) 178.4734 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,6) -179.565 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,10) -1.4238 calculate D2E/DX2 analytically ! ! D25 D(3,4,12,13) -178.4004 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,14) 1.5431 calculate D2E/DX2 analytically ! ! D27 D(5,4,12,13) 1.502 calculate D2E/DX2 analytically ! ! D28 D(5,4,12,14) -178.5545 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.9176 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,7) -178.8163 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,1) -177.289 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,7) 2.9772 calculate D2E/DX2 analytically ! ! D33 D(4,5,10,11) 0.1164 calculate D2E/DX2 analytically ! ! D34 D(6,5,10,11) 178.1778 calculate D2E/DX2 analytically ! ! D35 D(1,6,7,8) -149.738 calculate D2E/DX2 analytically ! ! D36 D(1,6,7,9) 28.6349 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) 30.0093 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,9) -151.6179 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 -0.030267 0.027002 -0.035800 2 6 0 -0.013527 0.036671 1.358093 3 6 0 1.175854 0.020856 2.065268 4 6 0 2.375329 -0.003608 1.359560 5 6 0 2.422167 -0.030144 -0.066111 6 6 0 1.165770 -0.022753 -0.728401 7 7 0 1.082254 -0.074265 -2.200959 8 8 0 1.972258 -0.660612 -2.803296 9 8 0 0.096755 0.456262 -2.710722 10 8 0 3.542267 -0.024413 -0.760691 11 1 0 4.289503 -0.001076 -0.105446 12 7 0 3.607592 0.001072 2.140629 13 8 0 4.693671 0.010148 1.522064 14 8 0 3.531853 -0.002957 3.358417 15 1 0 1.179488 0.033848 3.147440 16 7 0 -1.285742 0.069466 2.093010 17 8 0 -2.318160 0.076978 1.427293 18 8 0 -1.226370 0.086683 3.320134 19 1 0 -0.967388 0.058903 -0.577006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394027 0.000000 3 C 2.422655 1.383826 0.000000 4 C 2.781162 2.389196 1.391892 0.000000 5 C 2.453288 2.822309 2.469550 1.426688 0.000000 6 C 1.382996 2.397442 2.794028 2.413085 1.420287 7 N 2.436365 3.725573 4.268314 3.788711 2.520890 8 O 3.484531 4.663336 4.980118 4.233615 2.844660 9 O 2.712122 4.091879 4.915701 4.687279 3.555011 10 O 3.645698 4.139643 3.686192 2.420257 1.317990 11 H 4.320423 4.545265 3.795694 2.410458 1.867976 12 N 4.239285 3.704879 2.432986 1.458959 2.505176 13 O 4.974215 4.710127 3.559526 2.324071 2.771940 14 O 4.920397 4.070944 2.687663 2.309324 3.599936 15 H 3.405374 2.150594 1.082256 2.151268 3.446050 16 N 2.471811 1.469595 2.462232 3.734532 4.291890 17 O 2.716173 2.306025 3.552224 4.694670 4.971161 18 O 3.563217 2.307183 2.711033 4.101736 4.979170 19 H 1.082643 2.157533 3.402432 3.863671 3.428998 6 7 8 9 10 6 C 0.000000 7 N 1.475824 0.000000 8 O 2.315702 1.224221 0.000000 9 O 2.302574 1.229848 2.184831 0.000000 10 O 2.376717 2.851056 2.653660 3.988135 0.000000 11 H 3.185317 3.831837 3.617044 4.957394 0.994109 12 N 3.767544 5.023185 5.249241 6.005729 2.902167 13 O 4.184705 5.187519 5.154101 6.264753 2.556932 14 O 4.722374 6.075548 6.389958 6.988936 4.119177 15 H 3.876278 5.350375 6.043345 5.972337 4.567232 16 N 3.738820 4.905734 5.926330 5.013656 5.609108 17 O 4.098138 4.974928 6.070388 4.806126 6.256370 18 O 4.703716 5.986495 6.948818 6.185344 6.277370 19 H 2.140082 2.618395 3.757072 2.417239 4.514163 11 12 13 14 15 11 H 0.000000 12 N 2.347309 0.000000 13 O 1.676982 1.249909 0.000000 14 O 3.545755 1.220148 2.173058 0.000000 15 H 4.500520 2.628770 3.871936 2.362094 0.000000 16 N 5.993458 4.894043 6.006902 4.981538 2.681501 17 O 6.783553 5.969016 7.012790 6.161030 3.897987 18 O 6.493624 4.976519 6.187551 4.759221 2.412626 19 H 5.278339 5.321590 6.037885 5.977838 4.298976 16 17 18 19 16 N 0.000000 17 O 1.228464 0.000000 18 O 1.228681 2.185166 0.000000 19 H 2.688948 2.417049 3.905834 0.000000 Stoichiometry C6H3N3O7 Framework group C1[X(C6H3N3O7)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909000 1.174436 0.004313 2 6 0 -1.543964 -0.066364 -0.019046 3 6 0 -0.821356 -1.246537 -0.017135 4 6 0 0.568749 -1.181637 0.010394 5 6 0 1.275351 0.057745 0.019518 6 6 0 0.472896 1.229540 0.006155 7 7 0 1.087026 2.571389 -0.012358 8 8 0 2.176185 2.693511 -0.557827 9 8 0 0.433629 3.477907 0.501280 10 8 0 2.588981 0.149596 0.074637 11 1 0 2.943447 -0.778705 0.104015 12 7 0 1.294083 -2.447329 0.032261 13 8 0 2.542096 -2.406872 0.087902 14 8 0 0.659914 -3.489120 -0.003252 15 1 0 -1.322801 -2.205528 -0.030062 16 7 0 -3.012293 -0.123234 -0.041077 17 8 0 -3.615144 0.947116 -0.047699 18 8 0 -3.532151 -1.236469 -0.051640 19 1 0 -1.486513 2.090016 0.021849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5602324 0.5227217 0.2731483 Standard basis: 6-31G(d) (6D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 246 symmetry adapted basis functions of A symmetry. 246 basis functions, 460 primitive gaussians, 246 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1105.2861634073 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 246 RedAO= T EigKep= 3.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Initial guess from the checkpoint file: "/scratch/webmo-13362/379195/Gau-4603.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=469257139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -920.954671722 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0086 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 246 NBasis= 246 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 246 NOA= 58 NOB= 58 NVA= 188 NVB= 188 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=469058560. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.82D-14 1.67D-09 XBig12= 2.62D+02 8.88D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.82D-14 1.67D-09 XBig12= 1.47D+02 3.80D+00. 57 vectors produced by pass 2 Test12= 1.82D-14 1.67D-09 XBig12= 1.22D+00 1.74D-01. 57 vectors produced by pass 3 Test12= 1.82D-14 1.67D-09 XBig12= 8.91D-03 1.01D-02. 57 vectors produced by pass 4 Test12= 1.82D-14 1.67D-09 XBig12= 3.92D-05 6.36D-04. 57 vectors produced by pass 5 Test12= 1.82D-14 1.67D-09 XBig12= 6.22D-08 4.29D-05. 31 vectors produced by pass 6 Test12= 1.82D-14 1.67D-09 XBig12= 8.24D-11 1.54D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 1.67D-09 XBig12= 7.17D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 6.30D-15 Solved reduced A of dimension 376 with 60 vectors. Isotropic polarizability for W= 0.000000 112.25 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24292 -19.23824 -19.23696 -19.21243 -19.21213 Alpha occ. eigenvalues -- -19.21050 -19.20885 -14.62891 -14.60541 -14.60427 Alpha occ. eigenvalues -- -10.35551 -10.31202 -10.30376 -10.29855 -10.28171 Alpha occ. eigenvalues -- -10.27981 -1.27995 -1.25694 -1.25543 -1.14283 Alpha occ. eigenvalues -- -1.10310 -1.08495 -1.08253 -0.95517 -0.88383 Alpha occ. eigenvalues -- -0.86739 -0.77155 -0.75410 -0.74983 -0.66880 Alpha occ. eigenvalues -- -0.62785 -0.61333 -0.59426 -0.58903 -0.58619 Alpha occ. eigenvalues -- -0.57265 -0.56592 -0.56418 -0.55662 -0.54837 Alpha occ. eigenvalues -- -0.53372 -0.52742 -0.49456 -0.48210 -0.46612 Alpha occ. eigenvalues -- -0.43710 -0.41410 -0.36491 -0.36354 -0.35055 Alpha occ. eigenvalues -- -0.34691 -0.33944 -0.33765 -0.33459 -0.33026 Alpha occ. eigenvalues -- -0.32242 -0.31584 -0.30272 Alpha virt. eigenvalues -- -0.14325 -0.12161 -0.10850 -0.04101 -0.02645 Alpha virt. eigenvalues -- 0.02975 0.08284 0.09913 0.10716 0.12800 Alpha virt. eigenvalues -- 0.15034 0.16693 0.18498 0.22885 0.23385 Alpha virt. eigenvalues -- 0.23754 0.24481 0.26455 0.28081 0.30094 Alpha virt. eigenvalues -- 0.31247 0.40211 0.40715 0.42530 0.43447 Alpha virt. eigenvalues -- 0.43792 0.44159 0.46852 0.47915 0.50770 Alpha virt. eigenvalues -- 0.51286 0.51646 0.55988 0.56892 0.58642 Alpha virt. eigenvalues -- 0.59122 0.59237 0.63138 0.64089 0.64776 Alpha virt. eigenvalues -- 0.66612 0.67667 0.71533 0.72339 0.73128 Alpha virt. eigenvalues -- 0.73854 0.74688 0.75384 0.75625 0.76901 Alpha virt. eigenvalues -- 0.77471 0.80403 0.83630 0.85285 0.86790 Alpha virt. eigenvalues -- 0.88249 0.88728 0.91630 0.91831 0.91977 Alpha virt. eigenvalues -- 0.93588 0.94026 0.94301 0.94922 0.95849 Alpha virt. eigenvalues -- 0.97688 0.98812 1.00939 1.01435 1.04017 Alpha virt. eigenvalues -- 1.05048 1.07451 1.09573 1.10942 1.13328 Alpha virt. eigenvalues -- 1.14685 1.15847 1.18317 1.21699 1.21933 Alpha virt. eigenvalues -- 1.23686 1.24360 1.25538 1.28535 1.31167 Alpha virt. eigenvalues -- 1.34159 1.35594 1.35859 1.37851 1.39078 Alpha virt. eigenvalues -- 1.40363 1.42412 1.44970 1.47346 1.49833 Alpha virt. eigenvalues -- 1.56420 1.57028 1.62207 1.62915 1.63980 Alpha virt. eigenvalues -- 1.65743 1.66987 1.67269 1.67619 1.69229 Alpha virt. eigenvalues -- 1.69896 1.71082 1.73426 1.74990 1.75092 Alpha virt. eigenvalues -- 1.77587 1.78518 1.79319 1.79781 1.80551 Alpha virt. eigenvalues -- 1.84524 1.86502 1.87661 1.87878 1.89099 Alpha virt. eigenvalues -- 1.90469 1.92293 1.93468 1.96083 1.98777 Alpha virt. eigenvalues -- 2.01762 2.03275 2.05402 2.06304 2.07216 Alpha virt. eigenvalues -- 2.09048 2.10613 2.13128 2.14533 2.16916 Alpha virt. eigenvalues -- 2.19452 2.21599 2.30203 2.33805 2.35230 Alpha virt. eigenvalues -- 2.36246 2.41649 2.42639 2.46166 2.48915 Alpha virt. eigenvalues -- 2.48989 2.49828 2.51412 2.54575 2.61596 Alpha virt. eigenvalues -- 2.61822 2.62424 2.63378 2.68137 2.69353 Alpha virt. eigenvalues -- 2.71050 2.76373 2.76472 2.83356 2.84320 Alpha virt. eigenvalues -- 2.85009 2.86452 2.86679 2.87780 2.91994 Alpha virt. eigenvalues -- 2.97284 3.01170 3.01627 3.10965 3.12696 Alpha virt. eigenvalues -- 3.23344 3.38460 3.61000 3.69524 3.74318 Alpha virt. eigenvalues -- 3.78501 3.85524 3.89900 3.93034 3.95738 Alpha virt. eigenvalues -- 4.01684 4.05079 4.07833 4.10406 4.28815 Alpha virt. eigenvalues -- 4.33521 4.53526 4.87018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232024 0.417571 -0.107330 -0.044703 -0.066010 0.433600 2 C 0.417571 5.058502 0.419530 -0.012965 -0.038386 -0.023671 3 C -0.107330 0.419530 5.309109 0.378059 -0.070235 -0.038704 4 C -0.044703 -0.012965 0.378059 5.251233 0.329202 -0.042008 5 C -0.066010 -0.038386 -0.070235 0.329202 4.808358 0.389809 6 C 0.433600 -0.023671 -0.038704 -0.042008 0.389809 5.181290 7 N -0.041037 0.003517 0.000320 0.004572 -0.025323 0.134430 8 O 0.005036 0.000021 -0.000024 0.000367 -0.002252 -0.078996 9 O 0.007198 0.001624 0.000008 -0.000069 0.003431 -0.104579 10 O 0.003866 -0.000204 0.004676 -0.071617 0.364657 -0.069301 11 H -0.000112 -0.000056 -0.000422 -0.008266 -0.019310 0.006939 12 N 0.000423 0.003430 -0.042098 0.161700 -0.028044 0.003094 13 O -0.000013 0.000021 0.008584 -0.063661 -0.009544 0.000621 14 O 0.000006 0.001844 0.000799 -0.097151 0.004993 -0.000027 15 H 0.005454 -0.021844 0.331275 -0.025906 0.004497 -0.000350 16 N -0.031244 0.154001 -0.033400 0.003462 0.000461 0.003694 17 O 0.003517 -0.104262 0.008033 0.000022 -0.000001 0.001930 18 O 0.007812 -0.105101 0.003927 0.002062 0.000011 0.000014 19 H 0.333742 -0.022817 0.005824 -0.000494 0.005435 -0.030221 7 8 9 10 11 12 1 C -0.041037 0.005036 0.007198 0.003866 -0.000112 0.000423 2 C 0.003517 0.000021 0.001624 -0.000204 -0.000056 0.003430 3 C 0.000320 -0.000024 0.000008 0.004676 -0.000422 -0.042098 4 C 0.004572 0.000367 -0.000069 -0.071617 -0.008266 0.161700 5 C -0.025323 -0.002252 0.003431 0.364657 -0.019310 -0.028044 6 C 0.134430 -0.078996 -0.104579 -0.069301 0.006939 0.003094 7 N 5.972475 0.292900 0.298114 -0.001840 -0.000090 -0.000028 8 O 0.292900 8.229369 -0.090020 -0.008364 0.000242 0.000001 9 O 0.298114 -0.090020 8.239882 -0.000032 0.000002 0.000000 10 O -0.001840 -0.008364 -0.000032 8.194715 0.210926 -0.003602 11 H -0.000090 0.000242 0.000002 0.210926 0.282379 -0.005113 12 N -0.000028 0.000001 0.000000 -0.003602 -0.005113 5.983742 13 O 0.000000 0.000000 0.000000 -0.038658 0.068855 0.210724 14 O 0.000000 0.000000 0.000000 -0.000080 0.000870 0.320663 15 H 0.000002 0.000000 0.000000 -0.000015 -0.000024 -0.010634 16 N -0.000042 0.000000 -0.000005 0.000000 0.000000 -0.000046 17 O -0.000003 0.000000 0.000001 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 19 H -0.009550 0.000184 0.015344 -0.000027 0.000002 0.000002 13 14 15 16 17 18 1 C -0.000013 0.000006 0.005454 -0.031244 0.003517 0.007812 2 C 0.000021 0.001844 -0.021844 0.154001 -0.104262 -0.105101 3 C 0.008584 0.000799 0.331275 -0.033400 0.008033 0.003927 4 C -0.063661 -0.097151 -0.025906 0.003462 0.000022 0.002062 5 C -0.009544 0.004993 0.004497 0.000461 -0.000001 0.000011 6 C 0.000621 -0.000027 -0.000350 0.003694 0.001930 0.000014 7 N 0.000000 0.000000 0.000002 -0.000042 -0.000003 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 -0.000005 0.000001 0.000000 10 O -0.038658 -0.000080 -0.000015 0.000000 0.000000 0.000000 11 H 0.068855 0.000870 -0.000024 0.000000 0.000000 0.000000 12 N 0.210724 0.320663 -0.010634 -0.000046 0.000000 -0.000006 13 O 8.355280 -0.095466 0.000198 0.000000 0.000000 0.000000 14 O -0.095466 8.202226 0.017441 -0.000004 0.000000 0.000001 15 H 0.000198 0.017441 0.449705 -0.010011 0.000174 0.018051 16 N 0.000000 -0.000004 -0.010011 5.941294 0.297979 0.297383 17 O 0.000000 0.000000 0.000174 0.297979 8.254299 -0.100574 18 O 0.000000 0.000001 0.018051 0.297383 -0.100574 8.257334 19 H 0.000000 0.000000 -0.000083 -0.010127 0.017331 0.000167 19 1 C 0.333742 2 C -0.022817 3 C 0.005824 4 C -0.000494 5 C 0.005435 6 C -0.030221 7 N -0.009550 8 O 0.000184 9 O 0.015344 10 O -0.000027 11 H 0.000002 12 N 0.000002 13 O 0.000000 14 O 0.000000 15 H -0.000083 16 N -0.010127 17 O 0.017331 18 O 0.000167 19 H 0.455822 Mulliken charges: 1 1 C -0.159801 2 C 0.269244 3 C -0.177932 4 C 0.236160 5 C 0.348250 6 C 0.232435 7 N 0.371584 8 O -0.348464 9 O -0.370896 10 O -0.585099 11 H 0.463177 12 N 0.405789 13 O -0.436944 14 O -0.356115 15 H 0.242068 16 N 0.386605 17 O -0.378444 18 O -0.381082 19 H 0.239466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.079665 2 C 0.269244 3 C 0.064136 4 C 0.236160 5 C 0.348250 6 C 0.232435 7 N 0.371584 8 O -0.348464 9 O -0.370896 10 O -0.121922 12 N 0.405789 13 O -0.436944 14 O -0.356115 16 N 0.386605 17 O -0.378444 18 O -0.381082 APT charges: 1 1 C 0.183814 2 C -0.367472 3 C 0.189323 4 C -0.356740 5 C 0.626362 6 C -0.228119 7 N 1.131855 8 O -0.571383 9 O -0.608151 10 O -0.702132 11 H 0.452812 12 N 1.218332 13 O -0.647057 14 O -0.599551 15 H 0.160820 16 N 1.187723 17 O -0.613864 18 O -0.615250 19 H 0.158677 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.342491 2 C -0.367472 3 C 0.350143 4 C -0.356740 5 C 0.626362 6 C -0.228119 7 N 1.131855 8 O -0.571383 9 O -0.608151 10 O -0.249320 12 N 1.218332 13 O -0.647057 14 O -0.599551 16 N 1.187723 17 O -0.613864 18 O -0.615250 Electronic spatial extent (au): = 3579.5985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9128 Y= -1.5162 Z= 0.0533 Tot= 1.7706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.3327 YY= -105.7245 ZZ= -84.3026 XY= -3.9178 XZ= 1.3292 YZ= -0.6594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2128 YY= -7.6046 ZZ= 13.8174 XY= -3.9178 XZ= 1.3292 YZ= -0.6594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 61.4840 YYY= -7.1194 ZZZ= -0.0598 XYY= -22.4788 XXY= -5.4704 XXZ= 5.1484 XZZ= 0.4279 YZZ= -2.7812 YYZ= -4.1929 XYZ= 4.1423 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2361.7963 YYYY= -2250.2671 ZZZZ= -87.3989 XXXY= -30.8135 XXXZ= 4.1402 YYYX= -1.5351 YYYZ= -17.2279 ZZZX= 0.3176 ZZZY= -0.5366 XXYY= -759.5935 XXZZ= -348.9884 YYZZ= -333.2215 XXYZ= 10.9964 YYXZ= 7.3695 ZZXY= -3.2084 N-N= 1.105286163407D+03 E-N=-4.365225924881D+03 KE= 9.130665328476D+02 Exact polarizability: 149.687 -1.658 144.828 -2.939 1.959 42.238 Approx polarizability: 287.250 0.372 270.590 -14.270 8.557 73.325 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0830 -0.0008 -0.0006 0.0004 3.6967 6.1218 Low frequencies --- 46.2018 56.1087 60.6681 Diagonal vibrational polarizability: 24.3766119 23.9742561 34.7221046 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.2006 56.1063 60.6666 Red. masses -- 15.8209 15.7777 12.8149 Frc consts -- 0.0199 0.0293 0.0278 IR Inten -- 0.3003 0.0074 0.6468 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 0.00 -0.04 -0.01 0.00 0.00 2 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.01 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.02 4 6 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 5 6 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.14 6 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 7 7 -0.02 0.03 -0.01 0.00 0.00 0.07 0.01 -0.01 -0.11 8 8 0.29 -0.03 0.59 -0.01 0.03 0.06 -0.04 -0.07 -0.22 9 8 -0.34 0.14 -0.60 0.02 -0.04 0.16 0.06 0.04 -0.13 10 8 0.02 -0.06 0.00 0.00 0.00 -0.02 -0.02 0.02 0.31 11 1 -0.02 -0.07 -0.02 0.00 0.00 -0.03 -0.01 0.02 0.44 12 7 -0.01 -0.02 -0.07 0.00 0.00 -0.06 0.01 0.01 -0.07 13 8 -0.01 -0.04 -0.07 0.00 0.00 -0.06 -0.01 0.01 0.41 14 8 -0.02 -0.01 -0.12 0.00 0.00 -0.11 0.04 0.01 -0.63 15 1 0.01 0.00 0.02 0.00 0.00 0.08 0.00 0.00 -0.08 16 7 0.01 0.00 0.08 0.00 0.00 0.00 -0.01 0.00 0.07 17 8 0.01 0.00 0.07 0.01 0.00 -0.69 -0.01 -0.01 0.09 18 8 0.01 0.00 0.15 -0.01 0.00 0.67 0.00 -0.01 0.11 19 1 0.03 0.00 -0.04 0.00 0.00 -0.07 -0.01 0.00 -0.04 4 5 6 A A A Frequencies -- 97.5460 127.3047 155.0567 Red. masses -- 14.4804 10.0231 14.3879 Frc consts -- 0.0812 0.0957 0.2038 IR Inten -- 3.4376 7.4024 2.3478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.18 0.01 -0.01 0.32 -0.04 0.15 0.03 2 6 0.00 0.00 0.15 0.01 -0.01 0.32 -0.03 0.13 0.03 3 6 0.00 0.00 0.12 0.00 -0.01 0.33 -0.02 0.15 0.03 4 6 0.00 0.00 0.16 0.01 -0.01 0.21 -0.04 0.12 0.01 5 6 -0.01 0.00 0.30 0.02 -0.01 0.02 -0.03 0.10 -0.02 6 6 -0.01 0.00 0.23 0.01 0.00 0.18 -0.01 0.12 0.00 7 7 0.00 -0.01 -0.06 -0.03 0.01 0.01 0.17 0.05 0.01 8 8 -0.06 -0.14 -0.21 -0.06 -0.01 -0.04 0.22 -0.14 0.06 9 8 0.05 0.11 -0.22 -0.05 0.05 -0.08 0.33 0.16 0.00 10 8 -0.02 0.01 0.48 0.03 -0.03 -0.38 -0.02 0.03 -0.07 11 1 0.00 0.01 0.17 0.02 -0.04 -0.30 -0.07 0.01 -0.05 12 7 0.01 0.01 -0.11 0.00 -0.01 0.02 -0.14 0.08 0.00 13 8 0.03 0.01 -0.57 0.00 -0.03 0.09 -0.14 -0.01 0.01 14 8 0.01 0.00 0.06 0.00 -0.01 -0.19 -0.23 0.14 -0.01 15 1 0.00 0.00 0.01 0.00 -0.01 0.32 -0.03 0.16 0.03 16 7 0.00 0.00 -0.03 0.01 0.01 -0.04 -0.02 -0.20 0.00 17 8 0.00 -0.01 -0.14 0.03 0.02 -0.22 -0.31 -0.37 -0.03 18 8 0.00 -0.01 -0.09 0.00 0.02 -0.23 0.28 -0.34 -0.02 19 1 -0.01 0.01 0.08 0.02 -0.01 0.32 -0.03 0.17 0.04 7 8 9 A A A Frequencies -- 189.7291 203.4113 318.1325 Red. masses -- 14.2174 5.6733 10.3631 Frc consts -- 0.3015 0.1383 0.6180 IR Inten -- 2.7557 0.3290 0.3778 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.03 0.01 0.01 -0.32 0.03 0.02 0.22 2 6 0.13 0.05 -0.02 0.00 0.01 0.01 -0.03 0.04 0.40 3 6 0.10 0.06 -0.07 -0.01 0.00 0.34 -0.06 0.00 0.07 4 6 0.08 0.02 -0.02 -0.01 0.00 0.24 -0.04 -0.04 -0.31 5 6 0.14 0.00 0.04 0.00 0.00 0.03 -0.02 -0.04 -0.24 6 6 0.15 0.02 0.05 0.01 0.00 -0.21 0.05 -0.01 -0.30 7 7 -0.10 0.15 -0.01 0.02 0.00 -0.05 0.10 0.02 -0.13 8 8 -0.19 0.40 -0.14 0.05 0.10 0.05 0.14 0.26 0.01 9 8 -0.28 0.02 0.00 -0.02 -0.10 0.09 -0.01 -0.14 0.02 10 8 0.16 -0.10 0.09 0.00 0.01 0.04 -0.04 -0.04 0.23 11 1 0.10 -0.11 0.05 0.01 0.02 0.08 -0.04 -0.04 0.24 12 7 -0.15 -0.11 0.00 -0.01 0.00 0.03 0.00 -0.03 -0.09 13 8 -0.16 -0.35 0.01 -0.01 -0.01 -0.11 -0.01 0.05 0.05 14 8 -0.39 0.02 0.01 -0.02 0.01 -0.11 0.09 -0.09 0.06 15 1 0.08 0.08 -0.10 -0.01 0.00 0.55 -0.09 0.02 0.10 16 7 0.16 -0.03 0.00 0.00 0.00 0.00 -0.06 0.02 0.12 17 8 0.09 -0.07 0.01 -0.01 -0.01 0.04 -0.13 -0.02 -0.11 18 8 0.25 -0.07 0.02 0.01 -0.01 -0.05 -0.01 0.00 -0.10 19 1 0.16 0.03 0.04 0.01 0.01 -0.54 0.07 0.04 0.39 10 11 12 A A A Frequencies -- 327.7692 344.9600 348.8407 Red. masses -- 12.1193 10.9510 12.0483 Frc consts -- 0.7671 0.7678 0.8638 IR Inten -- 0.4596 0.1712 0.2591 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.05 -0.11 -0.10 -0.03 0.04 -0.14 0.02 2 6 -0.04 0.07 -0.16 0.04 -0.23 0.08 -0.10 -0.12 -0.01 3 6 -0.11 -0.02 -0.06 0.03 -0.20 0.06 0.12 0.01 -0.02 4 6 -0.09 -0.14 0.14 0.01 -0.04 -0.09 0.17 0.11 0.02 5 6 -0.07 -0.08 0.13 -0.15 0.08 -0.08 0.25 0.06 0.02 6 6 0.06 0.08 0.14 -0.13 0.13 -0.10 0.10 -0.03 0.01 7 7 0.10 0.24 0.04 0.01 0.21 -0.01 0.06 0.04 -0.01 8 8 0.05 0.33 -0.05 0.06 0.08 0.05 0.06 0.08 -0.01 9 8 0.10 0.27 -0.02 0.21 0.33 0.04 0.06 0.03 0.00 10 8 -0.07 -0.24 -0.07 -0.16 0.14 0.04 0.29 0.04 0.01 11 1 -0.15 -0.29 -0.13 -0.07 0.19 0.06 0.27 0.03 0.01 12 7 0.06 -0.18 0.04 -0.01 -0.08 -0.03 0.09 0.05 0.01 13 8 0.07 -0.06 -0.02 -0.03 -0.15 0.01 0.10 -0.18 0.00 14 8 0.27 -0.31 -0.02 -0.11 -0.04 0.01 -0.12 0.18 0.00 15 1 -0.21 0.03 -0.10 0.08 -0.23 0.14 0.30 -0.10 -0.05 16 7 -0.11 0.04 -0.05 0.09 -0.16 0.03 -0.30 -0.09 -0.01 17 8 -0.24 -0.03 0.04 0.37 0.00 -0.01 -0.23 -0.05 0.00 18 8 -0.04 0.00 0.04 -0.18 -0.04 -0.03 -0.51 0.00 0.00 19 1 0.04 0.08 -0.11 -0.30 -0.23 -0.02 0.09 -0.10 0.04 13 14 15 A A A Frequencies -- 388.8728 408.1455 451.7271 Red. masses -- 10.2224 6.9916 6.8894 Frc consts -- 0.9108 0.6862 0.8283 IR Inten -- 3.2729 5.2628 2.4230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.15 -0.06 0.01 -0.02 0.14 -0.10 0.06 0.18 2 6 -0.01 0.15 0.05 0.00 -0.01 -0.06 0.00 0.02 -0.01 3 6 0.10 0.14 0.08 0.00 -0.02 -0.15 0.02 0.01 -0.18 4 6 0.14 -0.03 -0.12 -0.01 -0.06 0.22 0.01 0.03 0.28 5 6 -0.01 0.06 -0.08 -0.03 -0.01 0.12 -0.12 0.04 0.00 6 6 -0.11 0.04 -0.03 0.02 -0.05 0.00 -0.10 0.06 -0.24 7 7 -0.11 -0.03 0.03 0.13 -0.06 -0.07 -0.03 0.00 -0.12 8 8 -0.09 -0.20 0.04 0.14 0.15 -0.01 0.05 0.01 0.03 9 8 -0.01 0.06 0.02 0.00 -0.17 -0.04 -0.01 -0.07 0.04 10 8 0.00 0.30 0.02 -0.03 0.39 -0.06 -0.13 -0.15 0.00 11 1 0.21 0.41 0.06 0.24 0.54 -0.06 -0.20 -0.19 0.07 12 7 0.15 -0.24 -0.03 -0.08 -0.10 0.07 0.15 0.05 0.11 13 8 0.14 -0.38 0.02 -0.10 0.04 -0.04 0.19 -0.20 -0.05 14 8 0.04 -0.19 0.02 -0.04 -0.14 -0.03 -0.02 0.17 -0.04 15 1 0.05 0.16 0.20 -0.01 -0.02 -0.39 -0.01 0.03 -0.48 16 7 -0.04 0.12 0.02 0.00 -0.01 -0.03 0.02 0.02 -0.01 17 8 -0.19 0.05 -0.01 0.01 -0.01 0.01 0.01 0.02 0.00 18 8 0.10 0.07 -0.02 -0.02 -0.01 0.03 0.04 0.01 0.01 19 1 -0.07 0.17 -0.10 0.01 -0.02 0.24 -0.14 0.03 0.45 16 17 18 A A A Frequencies -- 506.5366 542.9302 549.9282 Red. masses -- 8.9661 4.1718 7.4192 Frc consts -- 1.3554 0.7245 1.3220 IR Inten -- 0.7787 3.0613 1.7752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.12 -0.03 0.09 -0.18 -0.06 0.29 0.10 2 6 0.02 0.00 0.02 -0.01 0.06 0.30 0.00 0.20 -0.17 3 6 -0.05 -0.06 0.08 0.03 0.09 -0.19 0.05 0.28 0.12 4 6 -0.02 -0.04 -0.23 0.01 0.03 0.02 0.02 0.05 -0.04 5 6 -0.20 -0.05 0.15 0.01 0.03 0.19 -0.01 0.03 -0.08 6 6 -0.01 -0.02 0.33 -0.02 0.03 0.01 -0.02 0.05 0.05 7 7 0.19 -0.09 0.05 -0.02 0.00 -0.04 0.05 -0.05 0.02 8 8 0.11 0.17 -0.08 0.00 -0.02 0.01 0.02 0.01 -0.04 9 8 -0.03 -0.19 -0.08 -0.01 -0.02 0.03 -0.06 -0.11 -0.02 10 8 -0.24 0.05 -0.05 0.03 -0.04 -0.06 -0.02 -0.06 0.03 11 1 -0.05 0.12 -0.22 -0.03 -0.07 -0.10 -0.10 -0.11 0.02 12 7 0.16 0.07 -0.10 -0.02 -0.02 -0.03 -0.02 -0.04 0.00 13 8 0.18 -0.15 0.06 -0.02 0.00 0.01 -0.01 -0.01 0.00 14 8 -0.08 0.23 0.04 0.03 -0.06 0.02 0.07 -0.09 0.00 15 1 -0.12 -0.02 0.22 0.01 0.11 -0.59 -0.09 0.34 0.36 16 7 0.00 0.01 0.01 0.00 -0.06 0.13 0.01 -0.19 -0.08 17 8 -0.01 0.00 0.00 0.08 -0.02 -0.04 0.24 -0.09 0.03 18 8 0.00 0.01 -0.01 -0.07 -0.03 -0.05 -0.25 -0.10 0.02 19 1 -0.06 0.01 -0.51 -0.01 0.11 -0.58 0.06 0.36 0.28 19 20 21 A A A Frequencies -- 657.6482 706.8917 719.4262 Red. masses -- 7.3675 6.9786 11.3772 Frc consts -- 1.8774 2.0546 3.4694 IR Inten -- 11.2204 7.8723 42.9288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.07 0.12 0.01 -0.01 -0.05 0.28 0.09 0.08 2 6 -0.05 -0.10 -0.11 0.17 -0.10 0.05 0.32 0.06 -0.04 3 6 0.11 -0.03 0.11 0.24 -0.08 -0.05 0.14 -0.05 0.08 4 6 0.06 0.14 -0.14 0.12 0.10 0.07 0.10 -0.18 -0.02 5 6 0.03 0.20 0.31 -0.07 0.21 -0.23 -0.10 -0.09 0.31 6 6 -0.14 0.10 0.02 0.02 0.22 0.14 0.17 0.07 -0.24 7 7 -0.06 0.03 -0.26 0.12 0.02 0.11 -0.09 0.09 -0.09 8 8 0.11 0.03 0.04 0.07 -0.07 -0.09 -0.03 -0.15 0.02 9 8 0.02 -0.12 0.06 -0.13 -0.10 0.00 -0.08 0.05 0.09 10 8 0.08 -0.09 -0.04 -0.12 -0.07 0.04 -0.19 0.01 -0.07 11 1 -0.18 -0.21 -0.15 -0.34 -0.17 0.03 -0.05 0.07 0.04 12 7 -0.06 -0.01 -0.16 -0.07 -0.02 0.13 0.03 -0.05 -0.25 13 8 -0.09 -0.02 0.05 -0.09 0.02 -0.04 0.03 0.14 0.07 14 8 0.06 -0.09 0.05 0.02 -0.09 -0.04 -0.14 0.02 0.07 15 1 0.34 -0.15 0.23 0.42 -0.18 -0.06 -0.10 0.08 -0.03 16 7 -0.01 0.05 -0.10 0.05 0.03 0.03 0.11 -0.01 -0.08 17 8 -0.02 0.06 0.03 -0.13 -0.06 -0.01 -0.14 -0.19 0.02 18 8 0.09 0.02 0.03 -0.06 0.11 -0.01 -0.19 0.15 0.02 19 1 -0.39 -0.19 0.01 -0.28 -0.19 -0.19 0.28 0.09 0.22 22 23 24 A A A Frequencies -- 741.5208 743.6107 757.7497 Red. masses -- 9.8626 7.2137 10.2583 Frc consts -- 3.1951 2.3502 3.4704 IR Inten -- 45.9030 39.6231 1.4471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.08 -0.01 -0.09 0.02 -0.01 0.08 0.02 0.04 2 6 0.05 -0.01 -0.09 -0.01 -0.01 0.24 0.05 0.03 0.16 3 6 0.31 0.11 -0.02 0.09 0.04 0.03 -0.05 -0.01 -0.02 4 6 0.26 -0.18 -0.07 0.08 -0.06 0.15 -0.02 -0.05 -0.33 5 6 0.00 -0.16 0.04 0.01 -0.06 -0.20 0.00 -0.05 0.07 6 6 -0.20 -0.20 0.02 -0.08 -0.08 0.06 0.04 0.01 0.10 7 7 -0.04 -0.12 0.00 -0.01 -0.05 0.01 -0.13 0.08 -0.26 8 8 -0.08 0.18 0.07 -0.03 0.07 0.03 0.04 -0.04 0.07 9 8 0.18 0.04 -0.08 0.07 0.02 -0.03 0.01 -0.01 0.09 10 8 -0.03 -0.09 0.00 0.00 -0.03 0.04 0.00 0.02 -0.01 11 1 -0.01 -0.08 -0.12 0.01 -0.02 -0.05 0.07 0.05 -0.07 12 7 0.02 -0.10 0.16 0.02 -0.03 -0.20 -0.01 -0.01 0.54 13 8 0.04 0.24 -0.04 0.01 0.08 0.06 0.03 0.02 -0.14 14 8 -0.19 0.01 -0.06 -0.06 0.00 0.06 -0.02 0.02 -0.16 15 1 0.32 0.11 0.28 0.11 0.04 -0.55 -0.17 0.05 0.14 16 7 0.02 0.03 0.21 0.00 0.01 -0.46 0.03 -0.01 -0.29 17 8 -0.06 0.01 -0.06 -0.01 0.02 0.13 -0.01 -0.05 0.08 18 8 0.01 0.07 -0.06 0.01 0.01 0.14 -0.04 0.02 0.08 19 1 -0.24 0.07 0.13 -0.10 0.03 -0.42 0.11 0.05 -0.45 25 26 27 A A A Frequencies -- 780.4128 792.8145 837.3565 Red. masses -- 3.0417 1.4437 10.9698 Frc consts -- 1.0915 0.5346 4.5318 IR Inten -- 63.4710 46.8256 2.3305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.00 0.01 0.00 0.15 -0.14 0.00 2 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 -0.17 -0.01 0.00 3 6 0.02 0.00 0.02 -0.01 0.00 -0.01 0.16 0.16 0.01 4 6 0.01 0.03 -0.10 0.00 -0.02 0.03 0.15 -0.06 0.00 5 6 -0.01 0.02 0.16 0.00 -0.01 -0.06 -0.05 -0.01 0.01 6 6 -0.02 0.00 -0.17 0.00 0.00 0.11 0.12 0.05 0.00 7 7 0.10 -0.05 0.21 -0.04 0.02 -0.10 0.05 0.17 -0.03 8 8 -0.04 0.02 -0.05 0.02 0.00 0.02 0.11 -0.12 -0.07 9 8 -0.02 0.02 -0.06 0.01 -0.01 0.03 -0.16 0.03 0.10 10 8 0.00 -0.01 -0.08 0.01 0.00 -0.04 -0.18 -0.03 -0.01 11 1 -0.08 -0.01 0.89 -0.03 0.02 0.98 -0.14 0.00 -0.03 12 7 -0.01 0.01 0.06 0.01 -0.01 -0.04 0.06 -0.13 0.01 13 8 -0.01 -0.01 -0.04 0.01 0.01 -0.01 0.10 0.15 0.00 14 8 0.01 -0.01 -0.01 -0.02 0.00 0.01 -0.17 -0.06 -0.01 15 1 0.08 -0.03 -0.05 -0.04 0.01 -0.02 0.37 0.06 0.00 16 7 -0.01 0.00 -0.10 0.00 0.00 0.04 -0.33 -0.01 -0.01 17 8 0.00 0.02 0.03 0.00 -0.01 -0.01 0.08 0.34 0.00 18 8 0.01 -0.01 0.03 0.00 0.00 -0.01 0.11 -0.33 0.00 19 1 -0.06 -0.02 0.15 0.00 0.01 -0.07 0.33 -0.03 0.02 28 29 30 A A A Frequencies -- 839.8190 934.1787 956.3707 Red. masses -- 7.6428 10.5974 9.3732 Frc consts -- 3.1759 5.4489 5.0511 IR Inten -- 0.3632 65.1314 31.9198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.18 0.01 0.16 -0.02 0.01 0.00 0.37 0.06 2 6 0.01 -0.01 0.00 0.04 0.03 -0.01 0.32 0.00 -0.02 3 6 -0.17 -0.19 0.00 -0.15 -0.12 0.00 0.06 -0.34 0.01 4 6 -0.05 -0.16 0.00 -0.11 0.17 -0.01 0.07 -0.16 0.00 5 6 0.07 0.00 -0.01 0.00 0.35 0.00 -0.01 -0.05 -0.01 6 6 -0.10 0.12 -0.02 0.12 0.25 -0.01 0.03 0.12 -0.02 7 7 0.13 0.14 0.07 -0.11 -0.26 0.02 -0.05 -0.08 -0.02 8 8 0.14 -0.09 -0.11 -0.21 0.10 0.12 -0.09 0.02 0.05 9 8 -0.18 -0.01 0.06 0.22 -0.11 -0.13 0.06 -0.03 -0.03 10 8 0.25 -0.01 0.02 0.02 -0.02 0.00 0.06 0.01 0.00 11 1 0.16 -0.05 -0.12 -0.37 -0.19 -0.05 0.10 0.02 0.00 12 7 0.09 -0.13 0.00 0.10 -0.22 0.01 -0.06 0.13 0.00 13 8 0.16 0.16 0.01 0.23 0.14 0.01 -0.16 -0.07 -0.01 14 8 -0.19 -0.01 -0.01 -0.22 -0.14 -0.01 0.11 0.08 0.01 15 1 -0.44 -0.06 -0.01 -0.23 -0.08 -0.02 -0.05 -0.30 -0.04 16 7 0.03 0.00 0.00 -0.04 -0.01 0.00 -0.24 -0.01 0.01 17 8 0.01 -0.01 0.00 0.02 0.02 0.00 -0.03 0.24 0.00 18 8 0.01 0.02 0.00 -0.01 -0.06 0.00 0.00 -0.24 0.00 19 1 -0.50 0.02 -0.02 0.14 -0.03 -0.09 -0.13 0.31 -0.33 31 32 33 A A A Frequencies -- 969.6779 978.3193 1101.4241 Red. masses -- 1.4839 1.3730 1.5742 Frc consts -- 0.8221 0.7742 1.1252 IR Inten -- 17.5132 0.8079 88.0167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.11 0.00 -0.02 0.12 0.00 0.11 0.01 2 6 -0.01 0.00 -0.09 -0.01 0.00 0.00 -0.09 -0.01 -0.01 3 6 0.00 0.02 0.13 0.00 0.02 -0.11 0.00 -0.10 0.00 4 6 0.00 0.00 -0.04 0.00 0.00 0.04 -0.03 0.09 0.00 5 6 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 -0.04 0.01 0.00 -0.05 0.00 -0.07 0.00 7 7 0.01 0.00 0.02 0.01 0.00 0.03 0.00 0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 9 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 0.02 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 11 1 0.01 0.01 -0.01 0.01 0.01 0.04 0.01 0.01 0.00 12 7 0.00 0.00 0.02 0.00 0.00 -0.02 0.01 -0.02 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 15 1 0.01 0.03 -0.75 -0.02 0.02 0.65 0.60 -0.42 0.02 16 7 0.01 0.00 0.05 0.00 0.00 0.00 0.02 0.00 0.00 17 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.00 18 8 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 19 1 -0.04 -0.03 -0.62 -0.05 -0.04 -0.74 0.48 0.42 -0.07 34 35 36 A A A Frequencies -- 1186.0136 1199.2343 1323.5521 Red. masses -- 1.5245 9.3004 2.9202 Frc consts -- 1.2635 7.8806 3.0140 IR Inten -- 44.2677 16.6015 157.7781 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 -0.02 -0.03 0.00 0.00 -0.04 0.00 2 6 0.03 0.02 0.00 0.47 0.04 0.01 0.02 -0.07 0.00 3 6 -0.01 0.05 0.00 0.01 -0.01 0.00 0.04 0.01 0.00 4 6 -0.09 0.07 0.00 -0.18 0.41 0.00 -0.02 0.13 0.00 5 6 -0.01 -0.13 0.00 -0.01 0.03 0.00 -0.11 -0.07 0.00 6 6 0.07 0.06 0.00 -0.15 -0.45 0.00 -0.07 0.11 0.00 7 7 -0.01 -0.01 -0.01 0.02 0.04 0.00 0.01 0.00 0.01 8 8 -0.02 0.00 0.01 0.09 0.00 -0.04 -0.01 0.00 0.00 9 8 0.01 -0.01 0.00 -0.06 0.08 0.05 0.01 -0.02 -0.01 10 8 0.00 -0.01 0.00 -0.02 0.00 0.00 0.04 -0.06 0.00 11 1 0.32 0.16 0.01 -0.14 -0.04 0.00 0.62 0.29 0.02 12 7 0.02 -0.01 0.00 0.00 -0.04 0.00 0.18 -0.14 0.01 13 8 0.01 0.01 0.00 0.10 0.01 0.00 -0.16 0.03 -0.01 14 8 -0.01 -0.01 0.00 -0.05 -0.09 0.00 0.02 0.06 0.00 15 1 0.53 -0.23 0.01 -0.42 0.23 -0.01 -0.31 0.20 0.00 16 7 0.00 -0.01 0.00 -0.04 0.00 0.00 0.01 0.01 0.00 17 8 0.00 0.01 0.00 -0.05 0.09 0.00 -0.01 0.01 0.00 18 8 0.00 -0.01 0.00 -0.05 -0.10 0.00 0.00 0.00 0.00 19 1 -0.60 -0.35 0.05 -0.11 -0.11 -0.03 0.44 0.23 -0.01 37 38 39 A A A Frequencies -- 1335.8314 1364.8443 1388.7797 Red. masses -- 4.5202 5.7028 11.1080 Frc consts -- 4.7524 6.2590 12.6227 IR Inten -- 102.0620 196.2919 347.5694 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 0.00 -0.09 0.08 0.00 0.04 0.07 0.00 2 6 -0.05 -0.21 0.00 -0.14 0.11 0.00 -0.15 0.02 0.00 3 6 -0.09 -0.02 0.00 0.00 -0.16 0.00 -0.03 -0.05 0.00 4 6 0.21 0.20 0.00 0.10 0.07 0.00 0.08 0.04 0.00 5 6 0.18 -0.16 0.01 0.19 0.11 0.01 0.08 0.03 0.00 6 6 -0.02 0.10 0.00 0.25 -0.14 0.00 0.02 -0.14 0.00 7 7 -0.01 0.00 0.00 -0.07 -0.15 -0.01 0.13 0.39 0.00 8 8 -0.01 0.00 0.00 0.09 0.02 -0.04 -0.22 -0.07 0.10 9 8 0.01 -0.02 -0.01 -0.05 0.12 0.06 0.11 -0.23 -0.10 10 8 -0.14 -0.03 -0.01 -0.17 -0.02 -0.01 -0.06 0.01 0.00 11 1 0.47 0.21 0.03 -0.04 0.07 0.00 -0.24 -0.08 0.00 12 7 -0.11 0.12 0.00 0.14 -0.15 0.01 0.05 -0.08 0.00 13 8 0.10 -0.01 0.00 -0.16 0.02 -0.01 -0.07 0.01 0.00 14 8 -0.04 -0.13 0.00 0.03 0.09 0.00 0.02 0.05 0.00 15 1 -0.61 0.24 -0.01 -0.42 0.04 -0.01 -0.15 0.01 -0.01 16 7 -0.01 0.00 0.00 0.01 0.01 0.00 0.44 0.01 0.01 17 8 -0.01 0.00 0.00 0.02 -0.02 0.00 -0.17 0.21 0.00 18 8 0.03 0.03 0.00 0.00 0.00 0.00 -0.15 -0.23 0.00 19 1 -0.01 0.11 0.01 -0.61 -0.24 0.03 -0.37 -0.18 -0.01 40 41 42 A A A Frequencies -- 1399.5512 1436.0969 1486.0768 Red. masses -- 10.7302 4.2261 2.7650 Frc consts -- 12.3833 5.1351 3.5977 IR Inten -- 150.9762 23.1767 220.4423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.00 -0.24 -0.04 0.00 0.00 -0.11 0.00 2 6 -0.03 -0.04 0.00 -0.02 0.01 0.00 0.06 0.22 0.00 3 6 0.05 0.06 0.00 0.25 -0.05 0.00 -0.09 -0.05 0.00 4 6 -0.11 -0.09 0.00 -0.23 -0.04 -0.01 0.08 -0.07 0.00 5 6 0.03 -0.03 0.00 0.01 0.07 0.00 0.08 0.13 0.00 6 6 -0.04 0.18 0.00 0.25 -0.01 0.00 -0.12 -0.01 0.00 7 7 -0.13 -0.36 0.01 0.03 0.07 -0.02 -0.01 0.03 0.02 8 8 0.20 0.07 -0.10 -0.07 -0.02 0.03 0.01 0.00 -0.01 9 8 -0.10 0.19 0.09 0.02 -0.03 -0.01 0.01 -0.03 -0.01 10 8 0.02 0.00 0.00 -0.04 -0.03 0.00 -0.07 -0.08 0.00 11 1 0.27 0.08 0.00 0.60 0.28 0.03 0.79 0.34 0.04 12 7 -0.09 0.07 0.00 -0.07 0.07 0.00 0.03 0.08 0.00 13 8 0.09 -0.02 0.00 0.08 -0.01 0.00 -0.02 0.00 0.00 14 8 -0.01 -0.03 0.00 -0.02 -0.04 0.00 -0.03 -0.06 0.00 15 1 0.15 0.02 0.01 -0.31 0.25 -0.01 0.22 -0.22 0.00 16 7 0.45 0.02 0.01 -0.01 0.00 0.00 -0.01 0.03 0.00 17 8 -0.19 0.22 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 18 8 -0.16 -0.23 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 19 1 0.38 0.18 0.01 0.21 0.26 -0.01 0.09 -0.07 -0.01 43 44 45 A A A Frequencies -- 1523.2398 1612.8819 1629.7795 Red. masses -- 6.5908 10.4695 5.5886 Frc consts -- 9.0100 16.0465 8.7460 IR Inten -- 86.9050 41.5447 15.5384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.07 0.00 0.06 -0.12 0.00 0.29 0.17 0.00 2 6 0.20 -0.10 0.00 -0.12 0.34 0.00 -0.13 -0.10 0.00 3 6 -0.10 0.14 0.00 0.24 -0.27 0.00 0.16 -0.02 0.00 4 6 -0.17 -0.09 0.00 0.00 0.18 0.00 -0.16 -0.08 0.00 5 6 0.44 -0.03 0.02 0.03 -0.27 0.00 0.04 0.16 0.00 6 6 -0.06 0.12 0.00 -0.17 0.16 0.00 -0.19 -0.09 0.00 7 7 -0.03 0.06 0.04 -0.07 0.04 0.05 -0.15 0.04 0.09 8 8 0.01 0.00 -0.01 0.04 0.01 -0.02 0.10 0.02 -0.05 9 8 0.03 -0.06 -0.03 0.03 -0.05 -0.02 0.04 -0.05 -0.03 10 8 -0.18 0.03 -0.01 0.02 0.04 0.00 -0.02 -0.05 0.00 11 1 -0.27 -0.09 -0.01 -0.22 -0.13 -0.01 0.60 0.22 0.03 12 7 -0.03 -0.20 0.00 -0.29 -0.20 -0.01 -0.11 -0.10 -0.01 13 8 -0.01 0.00 0.00 0.13 0.01 0.01 0.05 0.00 0.00 14 8 0.07 0.16 0.00 0.10 0.15 0.01 0.04 0.08 0.00 15 1 0.40 -0.11 0.01 -0.37 0.02 -0.01 -0.15 0.15 0.00 16 7 -0.04 -0.02 0.00 -0.03 0.32 0.00 -0.02 -0.15 0.00 17 8 -0.01 0.01 0.00 0.10 -0.16 0.00 -0.02 0.05 0.00 18 8 0.01 0.02 0.00 -0.07 -0.13 0.00 0.04 0.09 0.00 19 1 0.43 0.30 -0.01 0.04 -0.16 0.00 -0.34 -0.22 0.00 46 47 48 A A A Frequencies -- 1655.3037 1671.7810 1698.9575 Red. masses -- 8.2602 12.0602 8.3791 Frc consts -- 13.3351 19.8593 14.2499 IR Inten -- 109.7479 297.7854 278.2676 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.00 0.12 0.19 0.00 0.17 -0.01 0.00 2 6 0.01 -0.06 0.00 -0.02 -0.35 0.00 -0.11 0.12 0.00 3 6 -0.07 0.04 0.00 0.03 0.15 0.00 0.24 -0.11 0.00 4 6 0.06 -0.03 0.00 -0.16 -0.13 0.00 -0.25 -0.01 -0.01 5 6 -0.03 0.14 0.00 0.08 0.16 0.00 0.28 -0.12 0.01 6 6 -0.06 -0.04 0.01 -0.04 -0.10 0.00 -0.26 0.11 0.01 7 7 0.41 -0.16 -0.23 0.00 -0.01 0.00 0.24 -0.09 -0.12 8 8 -0.22 -0.02 0.11 0.01 0.00 0.00 -0.12 -0.01 0.06 9 8 -0.12 0.16 0.09 0.00 0.01 0.00 -0.07 0.07 0.04 10 8 -0.01 -0.05 0.00 -0.03 -0.02 0.00 -0.06 0.04 0.00 11 1 0.62 0.22 0.03 0.16 0.07 0.01 -0.49 -0.20 -0.02 12 7 -0.23 -0.20 -0.01 0.15 0.10 0.01 0.24 0.18 0.01 13 8 0.09 0.02 0.00 -0.06 -0.01 0.00 -0.09 -0.02 0.00 14 8 0.09 0.15 0.01 -0.05 -0.06 0.00 -0.09 -0.13 0.00 15 1 0.09 -0.05 0.00 0.12 0.15 0.00 -0.24 0.14 0.00 16 7 0.00 0.02 0.00 -0.03 0.63 0.00 -0.02 -0.09 0.00 17 8 0.00 -0.01 0.00 0.12 -0.25 0.00 0.00 0.02 0.00 18 8 0.00 -0.01 0.00 -0.10 -0.25 0.00 0.02 0.05 0.00 19 1 -0.09 -0.07 0.01 -0.25 -0.01 0.00 -0.06 -0.18 0.01 49 50 51 A A A Frequencies -- 3267.7806 3271.3968 3308.3925 Red. masses -- 1.0914 1.0912 1.0659 Frc consts -- 6.8665 6.8803 6.8739 IR Inten -- 20.0870 23.7290 385.5197 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.04 -0.08 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 0.01 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 11 1 0.01 -0.01 0.00 0.01 -0.03 0.00 -0.44 0.89 -0.03 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.03 0.00 0.46 0.88 0.01 0.01 0.03 0.00 16 7 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.53 0.84 0.01 -0.02 0.03 0.00 -0.01 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 228.99710 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3221.415441 3452.584880 6607.184262 X 0.999276 -0.038047 0.000326 Y 0.038047 0.999276 0.000034 Z -0.000327 -0.000022 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02689 0.02509 0.01311 Rotational constants (GHZ): 0.56023 0.52272 0.27315 Zero-point vibrational energy 295481.1 (Joules/Mol) 70.62167 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.47 80.72 87.29 140.35 183.16 (Kelvin) 223.09 272.98 292.66 457.72 471.59 496.32 501.90 559.50 587.23 649.93 728.79 781.15 791.22 946.21 1017.06 1035.09 1066.88 1069.89 1090.23 1122.84 1140.68 1204.77 1208.31 1344.07 1376.00 1395.15 1407.58 1584.70 1706.41 1725.43 1904.29 1921.96 1963.70 1998.14 2013.64 2066.22 2138.13 2191.60 2320.57 2344.89 2381.61 2405.32 2444.42 4701.60 4706.80 4760.03 Zero-point correction= 0.112543 (Hartree/Particle) Thermal correction to Energy= 0.125281 Thermal correction to Enthalpy= 0.126225 Thermal correction to Gibbs Free Energy= 0.071600 Sum of electronic and zero-point Energies= -920.842129 Sum of electronic and thermal Energies= -920.829391 Sum of electronic and thermal Enthalpies= -920.828447 Sum of electronic and thermal Free Energies= -920.883072 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.615 46.333 114.968 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.188 Rotational 0.889 2.981 32.663 Vibrational 76.837 40.372 40.117 Vibration 1 0.595 1.979 4.974 Vibration 2 0.596 1.975 4.590 Vibration 3 0.597 1.973 4.435 Vibration 4 0.603 1.951 3.503 Vibration 5 0.611 1.926 2.986 Vibration 6 0.620 1.897 2.609 Vibration 7 0.633 1.854 2.230 Vibration 8 0.639 1.835 2.102 Vibration 9 0.705 1.639 1.320 Vibration 10 0.711 1.620 1.271 Vibration 11 0.723 1.586 1.189 Vibration 12 0.726 1.578 1.171 Vibration 13 0.757 1.494 1.004 Vibration 14 0.773 1.453 0.933 Vibration 15 0.810 1.357 0.791 Vibration 16 0.862 1.236 0.642 Vibration 17 0.898 1.155 0.559 Vibration 18 0.905 1.140 0.544 Q Log10(Q) Ln(Q) Total Bot 0.116566D-32 -32.933429 -75.832022 Total V=0 0.680072D+19 18.832555 43.363560 Vib (Bot) 0.278882D-47 -47.554579 -109.498465 Vib (Bot) 1 0.447605D+01 0.650895 1.498741 Vib (Bot) 2 0.368218D+01 0.566105 1.303504 Vib (Bot) 3 0.340363D+01 0.531942 1.224842 Vib (Bot) 4 0.210489D+01 0.323230 0.744265 Vib (Bot) 5 0.160247D+01 0.204789 0.471545 Vib (Bot) 6 0.130577D+01 0.115867 0.266793 Vib (Bot) 7 0.105498D+01 0.023244 0.053520 Vib (Bot) 8 0.978969D+00 -0.009231 -0.021255 Vib (Bot) 9 0.591552D+00 -0.228007 -0.525006 Vib (Bot) 10 0.570834D+00 -0.243490 -0.560656 Vib (Bot) 11 0.536584D+00 -0.270362 -0.622532 Vib (Bot) 12 0.529291D+00 -0.276305 -0.636217 Vib (Bot) 13 0.462043D+00 -0.335318 -0.772098 Vib (Bot) 14 0.434079D+00 -0.362431 -0.834529 Vib (Bot) 15 0.379093D+00 -0.421254 -0.969973 Vib (Bot) 16 0.322577D+00 -0.491366 -1.131413 Vib (Bot) 17 0.291005D+00 -0.536099 -1.234414 Vib (Bot) 18 0.285389D+00 -0.544563 -1.253903 Vib (V=0) 0.162706D+05 4.211404 9.697117 Vib (V=0) 1 0.500389D+01 0.699308 1.610216 Vib (V=0) 2 0.421597D+01 0.624897 1.438879 Vib (V=0) 3 0.394016D+01 0.595514 1.371221 Vib (V=0) 4 0.266346D+01 0.425447 0.979628 Vib (V=0) 5 0.217866D+01 0.338190 0.778711 Vib (V=0) 6 0.189823D+01 0.278348 0.640920 Vib (V=0) 7 0.166747D+01 0.222057 0.511306 Vib (V=0) 8 0.159926D+01 0.203920 0.469543 Vib (V=0) 9 0.127455D+01 0.105358 0.242596 Vib (V=0) 10 0.125885D+01 0.099974 0.230198 Vib (V=0) 11 0.123343D+01 0.091115 0.209800 Vib (V=0) 12 0.122811D+01 0.089238 0.205479 Vib (V=0) 13 0.118080D+01 0.072175 0.166189 Vib (V=0) 14 0.116214D+01 0.065257 0.150260 Vib (V=0) 15 0.112746D+01 0.052103 0.119971 Vib (V=0) 16 0.109503D+01 0.039424 0.090778 Vib (V=0) 17 0.107852D+01 0.032828 0.075589 Vib (V=0) 18 0.107571D+01 0.031697 0.072985 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.136207D+09 8.134200 18.729688 Rotational 0.306867D+07 6.486950 14.936755 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000206 -0.000002900 -0.000007675 2 6 -0.000000574 -0.000000313 0.000016664 3 6 -0.000018205 0.000002641 -0.000011410 4 6 0.000024089 -0.000006697 0.000027185 5 6 0.000000851 0.000007225 -0.000013396 6 6 0.000001185 0.000002876 -0.000000882 7 7 0.000009884 -0.000004377 0.000003422 8 8 0.000006399 0.000004724 0.000004059 9 8 -0.000003051 0.000005861 -0.000005879 10 8 0.000013813 -0.000009003 0.000018154 11 1 -0.000018243 0.000003075 -0.000011827 12 7 -0.000016351 -0.000000803 -0.000010886 13 8 -0.000004156 0.000000176 0.000008689 14 8 0.000002655 0.000001228 0.000000980 15 1 -0.000001346 -0.000002858 0.000000673 16 7 0.000012026 -0.000002509 -0.000001253 17 8 -0.000006870 -0.000000163 -0.000007878 18 8 -0.000004576 -0.000002360 -0.000003872 19 1 0.000002676 0.000004177 -0.000004866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027185 RMS 0.000009024 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024299 RMS 0.000005009 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 --- 0.00287 0.00438 0.00577 0.01251 0.01484 Eigenvalues --- 0.01619 0.01764 0.02003 0.02041 0.02556 Eigenvalues --- 0.02827 0.03200 0.05361 0.10552 0.11008 Eigenvalues --- 0.11224 0.11344 0.11451 0.17203 0.17324 Eigenvalues --- 0.17871 0.20120 0.21060 0.21610 0.22210 Eigenvalues --- 0.23076 0.23467 0.24359 0.25853 0.27829 Eigenvalues --- 0.32488 0.33428 0.36327 0.37235 0.37820 Eigenvalues --- 0.38465 0.39994 0.41079 0.43599 0.47438 Eigenvalues --- 0.47833 0.49540 0.51671 0.56790 0.59375 Eigenvalues --- 0.62233 0.62554 0.77429 0.78304 0.79042 Eigenvalues --- 0.95924 Angle between quadratic step and forces= 72.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020027 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63433 0.00001 0.00000 0.00002 0.00002 2.63435 R2 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R3 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R4 2.61505 -0.00001 0.00000 -0.00002 -0.00002 2.61503 R5 2.77713 -0.00001 0.00000 -0.00003 -0.00003 2.77710 R6 2.63029 0.00001 0.00000 0.00002 0.00002 2.63031 R7 2.04517 0.00000 0.00000 0.00000 0.00000 2.04517 R8 2.69605 0.00001 0.00000 0.00005 0.00005 2.69610 R9 2.75703 -0.00002 0.00000 -0.00008 -0.00008 2.75695 R10 2.68395 -0.00001 0.00000 0.00001 0.00001 2.68396 R11 2.49064 -0.00001 0.00000 -0.00002 -0.00002 2.49062 R12 2.78890 0.00000 0.00000 0.00000 0.00000 2.78890 R13 2.31344 0.00000 0.00000 0.00000 0.00000 2.31344 R14 2.32408 0.00001 0.00000 0.00002 0.00002 2.32409 R15 1.87859 -0.00002 0.00000 -0.00006 -0.00006 1.87854 R16 2.36198 -0.00001 0.00000 0.00000 0.00000 2.36198 R17 2.30575 0.00000 0.00000 0.00001 0.00001 2.30575 R18 2.32146 0.00001 0.00000 0.00001 0.00001 2.32147 R19 2.32187 0.00000 0.00000 0.00000 0.00000 2.32187 A1 2.08359 0.00000 0.00000 0.00000 0.00000 2.08359 A2 2.10602 0.00000 0.00000 0.00003 0.00003 2.10605 A3 2.09357 0.00000 0.00000 -0.00003 -0.00003 2.09354 A4 2.11908 0.00000 0.00000 -0.00001 -0.00001 2.11907 A5 2.08265 0.00000 0.00000 0.00000 0.00000 2.08265 A6 2.08145 0.00000 0.00000 0.00001 0.00001 2.08146 A7 2.07347 0.00000 0.00000 0.00004 0.00004 2.07351 A8 2.11033 0.00000 0.00000 0.00000 0.00000 2.11033 A9 2.09936 0.00000 0.00000 -0.00004 -0.00004 2.09932 A10 2.13562 -0.00001 0.00000 -0.00004 -0.00004 2.13559 A11 2.04470 0.00001 0.00000 0.00003 0.00003 2.04474 A12 2.10286 0.00000 0.00000 0.00001 0.00001 2.10286 A13 2.02287 0.00000 0.00000 0.00001 0.00001 2.02289 A14 2.15849 0.00000 0.00000 -0.00002 -0.00002 2.15847 A15 2.10136 0.00000 0.00000 0.00001 0.00001 2.10137 A16 2.13139 0.00000 0.00000 0.00000 0.00000 2.13139 A17 2.03981 0.00001 0.00000 0.00000 0.00000 2.03981 A18 2.11198 -0.00001 0.00000 0.00000 0.00000 2.11198 A19 2.05613 -0.00001 0.00000 0.00001 0.00001 2.05614 A20 2.03070 0.00000 0.00000 0.00000 0.00000 2.03071 A21 2.19596 0.00000 0.00000 -0.00001 -0.00001 2.19595 A22 1.86664 0.00000 0.00000 0.00000 0.00000 1.86664 A23 2.05894 0.00000 0.00000 0.00001 0.00001 2.05895 A24 2.07360 0.00001 0.00000 0.00002 0.00002 2.07362 A25 2.15064 -0.00001 0.00000 -0.00003 -0.00003 2.15061 A26 2.04505 0.00000 0.00000 0.00000 0.00000 2.04505 A27 2.04646 0.00000 0.00000 0.00001 0.00001 2.04647 A28 2.19167 0.00000 0.00000 -0.00001 -0.00001 2.19167 D1 0.01976 0.00000 0.00000 0.00010 0.00010 0.01986 D2 -3.12590 0.00000 0.00000 0.00010 0.00010 -3.12581 D3 -3.12084 0.00000 0.00000 0.00014 0.00014 -3.12070 D4 0.01668 0.00000 0.00000 0.00014 0.00014 0.01682 D5 -0.02876 0.00000 0.00000 0.00002 0.00002 -0.02874 D6 3.10837 0.00000 0.00000 0.00001 0.00001 3.10838 D7 3.11186 0.00000 0.00000 -0.00003 -0.00003 3.11183 D8 -0.03420 0.00000 0.00000 -0.00003 -0.00003 -0.03423 D9 0.00133 0.00000 0.00000 -0.00009 -0.00009 0.00124 D10 3.13586 0.00000 0.00000 -0.00006 -0.00006 3.13581 D11 -3.13619 0.00000 0.00000 -0.00009 -0.00009 -3.13628 D12 -0.00166 0.00000 0.00000 -0.00005 -0.00005 -0.00171 D13 0.00916 0.00000 0.00000 -0.00017 -0.00017 0.00900 D14 -3.13274 0.00000 0.00000 -0.00018 -0.00018 -3.13292 D15 -3.13641 0.00000 0.00000 -0.00017 -0.00017 -3.13658 D16 0.00487 0.00000 0.00000 -0.00018 -0.00018 0.00468 D17 -0.01426 0.00000 0.00000 -0.00003 -0.00003 -0.01429 D18 3.12559 0.00000 0.00000 -0.00013 -0.00013 3.12546 D19 3.13435 0.00000 0.00000 -0.00006 -0.00006 3.13428 D20 -0.00898 0.00000 0.00000 -0.00017 -0.00017 -0.00916 D21 0.00580 0.00000 0.00000 0.00013 0.00013 0.00593 D22 3.11495 0.00000 0.00000 0.00021 0.00021 3.11516 D23 -3.13400 0.00000 0.00000 0.00024 0.00024 -3.13376 D24 -0.02485 0.00000 0.00000 0.00032 0.00032 -0.02453 D25 -3.11367 0.00000 0.00000 -0.00013 -0.00013 -3.11380 D26 0.02693 0.00000 0.00000 -0.00017 -0.00017 0.02677 D27 0.02622 0.00000 0.00000 -0.00024 -0.00024 0.02598 D28 -3.11636 0.00000 0.00000 -0.00027 -0.00027 -3.11664 D29 0.01601 0.00000 0.00000 -0.00013 -0.00013 0.01589 D30 -3.12093 0.00000 0.00000 -0.00012 -0.00012 -3.12106 D31 -3.09428 0.00000 0.00000 -0.00020 -0.00020 -3.09448 D32 0.05196 0.00000 0.00000 -0.00020 -0.00020 0.05177 D33 0.00203 0.00000 0.00000 -0.00023 -0.00023 0.00180 D34 3.10979 0.00000 0.00000 -0.00015 -0.00015 3.10964 D35 -2.61342 0.00000 0.00000 -0.00038 -0.00038 -2.61380 D36 0.49977 0.00000 0.00000 -0.00033 -0.00033 0.49944 D37 0.52376 0.00000 0.00000 -0.00038 -0.00038 0.52338 D38 -2.64623 0.00000 0.00000 -0.00034 -0.00034 -2.64657 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000946 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-8.212123D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 -DE/DX = 0.0 ! ! R2 R(1,6) 1.383 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0826 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3838 -DE/DX = 0.0 ! ! R5 R(2,16) 1.4696 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3919 -DE/DX = 0.0 ! ! R7 R(3,15) 1.0823 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4267 -DE/DX = 0.0 ! ! R9 R(4,12) 1.459 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4203 -DE/DX = 0.0 ! ! R11 R(5,10) 1.318 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4758 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2242 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2298 -DE/DX = 0.0 ! ! R15 R(10,11) 0.9941 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2499 -DE/DX = 0.0 ! ! R17 R(12,14) 1.2201 -DE/DX = 0.0 ! ! R18 R(16,17) 1.2285 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2287 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3809 -DE/DX = 0.0 ! ! A2 A(2,1,19) 120.6662 -DE/DX = 0.0 ! ! A3 A(6,1,19) 119.9529 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4143 -DE/DX = 0.0 ! ! A5 A(1,2,16) 119.3269 -DE/DX = 0.0 ! ! A6 A(3,2,16) 119.2584 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.8012 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.9132 -DE/DX = 0.0 ! ! A9 A(4,3,15) 120.2843 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.3623 -DE/DX = 0.0 ! ! A11 A(3,4,12) 117.1528 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.4848 -DE/DX = 0.0 ! ! A13 A(4,5,6) 115.9022 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.6724 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.3992 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1194 -DE/DX = 0.0 ! ! A17 A(1,6,7) 116.8724 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.0077 -DE/DX = 0.0 ! ! A19 A(6,7,8) 117.8077 -DE/DX = 0.0 ! ! A20 A(6,7,9) 116.3507 -DE/DX = 0.0 ! ! A21 A(8,7,9) 125.819 -DE/DX = 0.0 ! ! A22 A(5,10,11) 106.9506 -DE/DX = 0.0 ! ! A23 A(4,12,13) 117.9688 -DE/DX = 0.0 ! ! A24 A(4,12,14) 118.8086 -DE/DX = 0.0 ! ! A25 A(13,12,14) 123.2225 -DE/DX = 0.0 ! ! A26 A(2,16,17) 117.1729 -DE/DX = 0.0 ! ! A27 A(2,16,18) 117.2535 -DE/DX = 0.0 ! ! A28 A(17,16,18) 125.5736 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1323 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) -179.101 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -178.8111 -DE/DX = 0.0 ! ! D4 D(19,1,2,16) 0.9556 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.6476 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 178.0967 -DE/DX = 0.0 ! ! D7 D(19,1,6,5) 178.2962 -DE/DX = 0.0 ! ! D8 D(19,1,6,7) -1.9595 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0764 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) 179.6717 -DE/DX = 0.0 ! ! D11 D(16,2,3,4) -179.6904 -DE/DX = 0.0 ! ! D12 D(16,2,3,15) -0.0951 -DE/DX = 0.0 ! ! D13 D(1,2,16,17) 0.5251 -DE/DX = 0.0 ! ! D14 D(1,2,16,18) -179.4929 -DE/DX = 0.0 ! ! D15 D(3,2,16,17) -179.7032 -DE/DX = 0.0 ! ! D16 D(3,2,16,18) 0.2789 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.8172 -DE/DX = 0.0 ! ! D18 D(2,3,4,12) 179.0832 -DE/DX = 0.0 ! ! D19 D(15,3,4,5) 179.5849 -DE/DX = 0.0 ! ! D20 D(15,3,4,12) -0.5147 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3322 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) 178.4734 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) -179.565 -DE/DX = 0.0 ! ! D24 D(12,4,5,10) -1.4238 -DE/DX = 0.0 ! ! D25 D(3,4,12,13) -178.4004 -DE/DX = 0.0 ! ! D26 D(3,4,12,14) 1.5431 -DE/DX = 0.0 ! ! D27 D(5,4,12,13) 1.502 -DE/DX = 0.0 ! ! D28 D(5,4,12,14) -178.5545 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.9176 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) -178.8163 -DE/DX = 0.0 ! ! D31 D(10,5,6,1) -177.289 -DE/DX = 0.0 ! ! D32 D(10,5,6,7) 2.9772 -DE/DX = 0.0 ! ! D33 D(4,5,10,11) 0.1164 -DE/DX = 0.0 ! ! D34 D(6,5,10,11) 178.1778 -DE/DX = 0.0 ! ! D35 D(1,6,7,8) -149.738 -DE/DX = 0.0 ! ! D36 D(1,6,7,9) 28.6349 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 30.0093 -DE/DX = 0.0 ! ! D38 D(5,6,7,9) -151.6179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C6H3N3O7\BESSELMAN\23-May-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C6H3O7N3 picric acid, trinitrophenol\\0,1\C,-0.0302674183,0.0270 024517,-0.0358001831\C,-0.0135268631,0.0366713544,1.3580926301\C,1.175 8537896,0.0208559663,2.0652683975\C,2.3753290992,-0.0036080764,1.35956 02861\C,2.422167409,-0.0301442539,-0.0661114604\C,1.1657703147,-0.0227 525668,-0.7284007825\N,1.0822543031,-0.0742654343,-2.2009589409\O,1.97 22576331,-0.6606116661,-2.8032963342\O,0.0967551737,0.4562619447,-2.71 07224364\O,3.5422669732,-0.0244129927,-0.760691491\H,4.2895025308,-0.0 010762745,-0.1054460769\N,3.6075918023,0.0010716732,2.1406285281\O,4.6 936708176,0.0101483915,1.5220644754\O,3.5318532616,-0.0029567519,3.358 4168003\H,1.1794875397,0.0338481911,3.1474398862\N,-1.2857419001,0.069 4658192,2.0930095595\O,-2.318160394,0.0769783599,1.4272930594\O,-1.226 3696593,0.0866829702,3.3201341295\H,-0.9673879876,0.0589031045,-0.5770 056461\\Version=EM64L-G09RevD.01\State=1-A\HF=-920.9546717\RMSD=4.130e -09\RMSF=9.024e-06\ZeroPoint=0.1125428\Thermal=0.1252805\Dipole=0.5963 41,0.012242,0.3598277\DipoleDeriv=0.0468592,0.0001487,-0.3345074,-0.01 08627,0.0122708,0.0769744,-0.1108548,-0.0026749,0.4923113,-0.5983186,0 .0027106,-0.0504582,0.0062423,0.0315785,0.0061584,-0.0392762,-0.008634 3,-0.535675,0.6720143,0.0003979,0.2851262,-0.0051473,0.0013927,-0.0041 813,-0.0546693,-0.0035271,-0.105439,-0.7098798,-0.004532,-0.3717089,0. 0034405,0.0008844,0.0017737,0.1482798,-0.0008142,-0.3612235,1.1341824, 0.0277324,-0.4140033,0.0052317,0.2057658,-0.0620297,-0.3423387,-0.0068 456,0.5391374,-0.3873143,0.0307615,0.3490564,0.0347344,-0.0173163,-0.0 11584,-0.1187007,-0.015084,-0.2797271,0.9538543,-0.5454538,0.1311764,- 0.4653361,0.617102,0.0274399,0.1333577,0.0769503,1.8246085,-0.5155133, 0.2402672,0.1101305,0.2394001,-0.388289,-0.0785725,0.208932,-0.1740974 ,-0.8103472,-0.6380635,0.2655254,-0.2134888,0.2194414,-0.3896027,0.055 5156,-0.2760592,0.110382,-0.7967864,-1.2426192,-0.0015484,0.3690686,-0 .0184428,-0.2912707,0.0068626,0.347077,0.0214562,-0.572505,0.5395374,- 0.0032898,0.0658014,0.0034947,0.3199671,0.0071842,0.081358,-0.0053864, 0.4989306,1.7807105,0.015488,0.3543489,0.0005098,0.3054776,-0.0056758, 0.4416913,-0.0133558,1.568809,-1.0605918,-0.0089287,0.1189109,-0.00307 91,-0.261054,0.0055786,0.0574831,0.0078617,-0.6195259,-0.5174901,-0.00 34203,-0.1454988,-0.0015124,-0.2178095,0.0014501,-0.2270371,0.0075409, -1.0633532,0.1775847,-0.000653,-0.008703,-0.0006734,0.1378993,-0.00328 41,-0.0024639,0.0005505,0.1669759,1.8672532,-0.0241923,-0.3185621,-0.0 335323,0.2815604,0.0172972,-0.3770141,0.0267304,1.4143569,-1.0557717,0 .007852,-0.1135927,0.0114077,-0.2387396,-0.0025707,-0.0434386,-0.00751 44,-0.5470807,-0.6166666,0.0079597,0.2029385,0.0091129,-0.2414566,-0.0 127487,0.1786307,-0.0171753,-0.9876258,0.1702328,-0.0068252,-0.0160347 ,0.0055707,0.13164,-0.025588,-0.004957,0.0036374,0.1741594\Polar=149.7 00823,-6.67603,42.5781904,-0.9189869,2.1225948,144.4740672\PG=C01 [X(C 6H3N3O7)]\NImag=0\\0.75209289,-0.01884248,0.14136889,0.02477108,0.0035 5282,0.71384928,-0.12117968,0.00183745,0.01213975,0.62350052,-0.000184 49,-0.06001655,-0.00201183,-0.00894053,0.12546868,-0.04629707,0.000159 99,-0.32635420,0.08919405,0.00381983,0.70744924,0.02955195,-0.00231472 ,-0.07009399,-0.27615087,0.00357391,-0.07943112,0.70178848,-0.00052956 ,0.00602102,0.00091736,0.00281835,-0.05967648,0.00021221,-0.00925709,0 .13875513,-0.02919008,0.00029017,-0.02912753,-0.13681503,0.00102710,-0 .19320275,0.01547577,0.00646234,0.76738417,-0.01710203,0.00044305,0.03 067718,-0.06473525,0.00104000,-0.02810116,-0.25949575,0.00454904,0.129 00770,0.61810294,0.00073974,-0.00091285,-0.00170227,0.00179212,0.00419 590,0.00141901,0.00268180,-0.05322710,-0.00324758,-0.00475480,0.112618 30,0.01550862,-0.00155721,-0.03673063,0.02025350,0.00013202,0.04448237 ,0.07996263,-0.00307923,-0.18974932,-0.09721549,0.00771248,0.65372557, -0.05343297,0.00114160,0.02965051,-0.01188651,-0.00005475,-0.03463404, 0.03706178,0.00002843,0.03159373,-0.13741149,0.00039832,0.01990060,0.7 5487454,0.00081159,-0.00120564,0.00026465,-0.00054764,-0.00115312,-0.0 0000563,0.00050147,-0.00288700,-0.00067506,0.00030450,-0.05447792,-0.0 0487277,0.00178609,0.15922724,-0.01181452,0.00147489,0.06208383,-0.032 08913,0.00037449,-0.04082618,0.06915010,-0.00105049,-0.01973078,-0.019 85966,-0.00293289,-0.25263334,-0.04347069,0.00679500,0.64297935,-0.309 59640,0.00864798,0.06674767,0.02513767,0.00215493,0.07128467,-0.056011 40,0.00059461,-0.00389608,0.03016048,-0.00022267,-0.05366443,-0.225428 11,-0.00063704,-0.04520120,0.72752893,0.01078577,-0.05644614,-0.001499 53,-0.00109423,0.00409469,-0.00321207,0.00224320,-0.00004929,0.0002817 2,-0.00219268,0.00345814,0.00192607,0.00120073,-0.06156896,-0.00610083 ,-0.03552446,0.13721144,0.12197116,-0.00167212,-0.17037137,0.02565566, -0.00166782,-0.03310503,0.00408167,-0.00006061,-0.00112048,-0.02326685 ,0.00094862,-0.01715429,-0.09090411,-0.00465388,-0.16734975,-0.0340778 3,0.01324098,0.55576602,0.01360005,0.00068378,0.02858245,-0.00724671,0 .00052526,0.00448232,-0.00276522,-0.00027307,-0.00068125,-0.00513788,0 .00078554,-0.00217243,0.01598250,-0.00173191,-0.03724921,-0.10810959,- 0.00455514,-0.00622488,0.80753339,-0.00208259,-0.00065108,0.00336860,0 .00098938,0.00785091,-0.00152945,0.00061611,-0.00099671,0.00048334,0.0 0011392,0.00555289,0.00073084,-0.00721717,-0.00037240,0.00271500,-0.00 537753,-0.07316108,-0.00015430,-0.32015237,0.41164975,0.02166528,-0.00 418360,-0.03963022,0.00354587,-0.00118359,0.01145577,-0.00573174,-0.00 004928,0.00113108,0.00218192,-0.00085281,0.00036942,-0.02634213,0.0023 0758,-0.01047318,-0.00414717,0.00166676,-0.12014348,-0.01241466,0.0395 5165,0.63906739,0.00106429,-0.00019651,-0.00102160,0.00151136,-0.00115 857,0.00121856,-0.00135041,0.00011346,0.00011260,0.00121313,-0.0006630 0,-0.00043494,-0.01173038,0.00032404,0.00507222,0.00303158,0.01459349, 0.03044027,-0.33494288,0.16895911,0.15804971,0.41243003,-0.00137112,0. 00217824,-0.00308250,0.00052311,-0.00056941,0.00038529,-0.00021728,0.0 0015414,0.00004131,-0.00006564,-0.00039715,-0.00080038,0.00412444,-0.0 0037743,0.00058370,0.01499074,0.00866714,-0.01939031,0.16867654,-0.183 27777,-0.11325696,-0.24252148,0.18372893,-0.00620244,-0.00057885,-0.00 375188,0.00093435,0.00149590,-0.00314092,0.00259032,-0.00013741,-0.000 56829,-0.00128723,0.00043567,0.00117223,0.00620369,-0.00092478,-0.0021 4291,0.03964418,-0.02587909,-0.03709444,0.17617424,-0.12104036,-0.2571 7413,-0.20171098,0.14491679,0.25943969,-0.00756247,0.00014464,0.007452 46,0.00200744,0.00003113,-0.00318952,0.00094447,0.00026891,0.00068772, -0.00045875,-0.00059955,0.00053387,0.00021136,0.00063515,-0.00010460,- 0.00766515,0.01367720,-0.03322577,-0.37384213,0.15938728,-0.14620405,- 0.07281111,0.05998634,-0.00790170,0.45574595,0.00233171,0.00037780,-0. 00278361,-0.00006018,-0.00056618,0.00116046,-0.00030896,0.00001342,-0. 00030892,0.00083730,-0.00094079,0.00014403,0.00087059,0.00192588,0.000 32184,0.01370001,0.01313882,0.01484190,0.15604094,-0.15873686,0.074076 63,0.06086074,-0.01063129,0.00496341,-0.23261657,0.15462320,-0.0027948 8,0.00231890,-0.00284141,-0.00108065,-0.00039416,-0.00119862,0.0001042 6,-0.00000773,-0.00092837,-0.00268698,-0.00073513,-0.00109399,0.008697 85,0.00119974,-0.00735619,-0.04550818,0.01967578,-0.03677557,-0.159232 45,0.08170597,-0.21802717,0.02123590,-0.00988656,0.04675004,0.18441345 ,-0.09482986,0.22369080,0.00645178,-0.00012040,-0.01501428,-0.00353418 ,0.00013655,0.01243555,-0.00462881,0.00003090,-0.00212211,0.00618756,- 0.00035190,0.03474270,-0.30806786,-0.00102500,0.14213607,-0.06917290,0 .00010863,0.01374497,-0.00241106,0.00295686,0.01364102,0.00024872,-0.0 0371829,-0.00875570,0.00023369,-0.00064811,-0.00322552,0.60912575,-0.0 0025423,0.00468378,0.00030041,-0.00014927,-0.00080834,-0.00046632,0.00 044980,0.00720207,-0.00023911,0.00031670,0.00964947,0.00021567,-0.0017 9082,-0.04844965,-0.00110966,0.00007289,0.00475500,-0.00021284,-0.0005 2597,-0.00370221,0.00081128,-0.00088611,0.00094559,-0.00149582,-0.0004 9604,0.00105260,-0.00005322,0.01029826,0.04076647,-0.00315083,-0.00071 321,-0.00806744,0.00538197,-0.00002869,0.00168768,-0.00926960,-0.00003 008,-0.00417634,0.04273148,-0.00057867,-0.03195713,0.11039883,0.000009 23,-0.19669035,-0.00893247,0.00052195,0.02614870,0.00706206,-0.0042809 5,-0.00602603,-0.01114243,0.00003128,-0.00286278,-0.00167636,0.0017231 1,0.00166464,0.02726982,0.00808317,0.44541547,-0.00236404,0.00000894,0 .00152324,0.00077290,-0.00004292,-0.00253665,-0.00049568,-0.00001672,- 0.00194611,-0.00116660,-0.00006687,-0.00474523,-0.06035740,-0.00104694 ,-0.01157284,0.00365678,0.00012739,0.00485674,-0.00139492,0.00077198,- 0.00145458,0.00104161,0.00003665,0.00072829,0.00081688,-0.00049580,0.0 0080395,-0.21965444,-0.00670325,-0.14811208,0.28703304,-0.00002852,0.0 0130277,-0.00006245,-0.00004667,0.00015600,-0.00008483,0.00003867,-0.0 0094496,-0.00003886,0.00002335,-0.00061493,-0.00004564,-0.00093493,-0. 00108382,-0.00001979,0.00089788,0.00441821,0.00082340,0.00028636,-0.00 007958,-0.00089816,-0.00079909,-0.00006859,-0.00077733,0.00023417,-0.0 0037438,0.00018031,-0.00709177,-0.01843213,-0.00454655,0.00741418,0.02 270134,-0.00268384,0.00001958,0.00607793,-0.00088895,0.00000817,-0.005 19530,0.00285929,-0.00007895,-0.00170557,-0.00347709,-0.00004040,-0.00 733099,0.00482725,0.00068259,0.03161659,0.01237272,-0.00006254,-0.0027 3187,-0.00084446,0.00003833,-0.00163657,-0.00034303,-0.00024662,-0.000 33098,0.00053274,-0.00008292,0.00042520,-0.17407851,-0.00546911,-0.203 89535,0.15173829,0.00508313,0.17803891,0.00488410,-0.00024004,-0.00700 975,0.00673547,0.00005313,0.01655919,-0.05958374,0.00026494,-0.0136228 5,-0.11912736,0.00027381,-0.00573319,0.03445361,0.00006706,-0.03717799 ,-0.00377291,-0.00001359,0.00266265,0.00256950,-0.00103777,-0.00522918 ,-0.00185970,0.00069801,0.00232432,-0.00013028,0.00003057,0.00258438,- 0.04593844,-0.00046236,-0.00494888,0.02085724,0.00050392,0.04155716,0. 69778697,0.00004251,-0.00120021,0.00051140,0.00009904,0.00726343,-0.00 043876,0.00090085,-0.00396718,0.00043440,-0.00001979,-0.07036508,0.000 07195,-0.00032819,-0.00635592,-0.00093902,-0.00003931,0.00631905,-0.00 057081,0.00002568,0.00061149,0.00035589,0.00009204,-0.00010295,-0.0001 8261,-0.00002167,-0.00020388,-0.00029118,-0.00064330,-0.00034420,0.000 04962,0.00024293,-0.00267258,0.00042511,0.00250109,0.22126843,0.002815 88,-0.00019950,-0.00615110,0.01376741,-0.00038174,0.00310469,-0.013823 47,0.00058266,0.02231027,-0.00329749,-0.00057049,-0.11959823,-0.039096 45,-0.00004708,-0.01845018,0.00007399,-0.00058637,-0.00639805,-0.00277 674,0.00065932,-0.00192990,0.00086987,-0.00006854,0.00110982,0.0006289 6,-0.00018494,0.00057723,0.00456435,0.00010254,0.00850099,0.00715971,- 0.00001261,-0.01521719,-0.12203452,-0.00170352,0.91284419,-0.00238782, 0.00015324,0.00438244,-0.00449876,0.00016353,-0.00357384,0.00353807,-0 .00025648,-0.00807539,-0.06364079,-0.00054259,0.01220117,-0.01113923,0 .00001386,0.01260691,0.00326844,0.00009356,-0.00029094,-0.00076281,0.0 0045985,0.00272300,0.00077132,-0.00037989,-0.00131444,0.00009746,-0.00 005960,-0.00107715,0.01864676,0.00004381,-0.00811910,-0.02256622,-0.00 034077,-0.02205137,-0.40830610,-0.00254349,0.14626748,0.48616965,0.000 02285,0.00022108,-0.00011996,0.00003436,-0.00083567,0.00013953,-0.0001 3564,0.00359303,-0.00017111,-0.00034003,0.01617038,0.00010792,0.000070 43,0.00056417,0.00013415,-0.00003916,-0.00044255,0.00003896,0.00006765 ,-0.00012210,-0.00003480,-0.00001303,0.00007724,0.00009131,-0.00007209 ,0.00006285,-0.00001153,-0.00015945,0.00479556,-0.00046796,-0.00012451 ,-0.00664433,-0.00004215,-0.00268336,-0.07001665,0.00103076,0.00377940 ,0.02886166,0.00183638,-0.00009708,-0.00400667,0.00053512,0.00005419,0 .00511117,-0.00498152,-0.00004874,-0.00142094,0.00695647,0.00015811,0. 02509467,0.02178757,0.00003027,-0.01706394,-0.00500025,0.00002527,0.00 106609,0.00216139,-0.00098500,0.00002061,-0.00150922,0.00016563,-0.000 14674,-0.00083209,0.00046566,-0.00015637,-0.03955491,-0.00042324,-0.02 677140,-0.00060817,0.00022868,0.01295094,0.11680880,0.00092233,-0.1978 4465,-0.18720099,-0.00151223,0.27447145,-0.00107094,0.00000864,-0.0007 0728,0.00173938,-0.00008703,-0.00207745,-0.00684884,0.00014315,-0.0029 1779,0.00595457,0.00001968,-0.04030187,-0.01210817,0.00002443,0.005701 79,0.00054504,-0.00012141,-0.00231411,-0.00109988,0.00036351,0.0017994 8,0.00060647,-0.00023833,-0.00070808,-0.00003366,0.00004101,-0.0009532 2,0.01063366,0.00012705,0.00253648,-0.00614476,-0.00013998,-0.00969499 ,-0.12768115,-0.00026753,0.00121922,-0.00028120,-0.00041777,0.09116855 ,0.13806663,-0.00003456,0.00008672,-0.00005680,-0.00006633,-0.00064644 ,0.00005207,0.00005214,0.00169910,0.00000597,-0.00006364,0.01780516,-0 .00016652,-0.00003933,0.00452542,0.00008205,0.00003074,-0.00152420,0.0 0011430,-0.00000522,-0.00025525,-0.00008267,-0.00003901,0.00003433,0.0 0004176,0.00002529,0.00007870,0.00009591,0.00027138,-0.00119231,0.0000 7080,-0.00011750,0.00260472,-0.00019146,-0.00013817,-0.07664366,0.0013 4140,-0.00042445,0.02380476,0.00092737,0.00054596,0.02965684,-0.000078 31,0.00000246,0.00154329,-0.00530451,0.00008153,-0.00228766,0.01342057 ,-0.00017518,-0.00361184,-0.03100016,0.00013703,-0.05977429,-0.0020466 7,0.00015908,0.00269771,0.00009521,-0.00020998,-0.00116070,0.00025037, -0.00036476,0.00206320,-0.00035296,-0.00004511,-0.00078319,-0.00078633 ,0.00045780,-0.00131420,-0.00553650,-0.00007268,-0.00488371,0.00367901 ,0.00013962,0.00923497,0.01406548,0.00134271,-0.58132643,0.05442674,0. 00080888,-0.07132396,-0.03819313,-0.00227797,0.71058556,-0.00524557,0. 00019383,-0.00192490,0.00634079,-0.00030181,-0.02657355,-0.05456389,0. 00004826,-0.00154306,0.00448391,0.00044042,0.02670597,-0.00471773,0.00 005510,0.00015438,-0.00081974,0.00005133,0.00039788,-0.00020451,0.0001 0842,-0.00011316,0.00006137,-0.00006228,-0.00000802,0.00018749,-0.0000 2201,-0.00006113,-0.00077798,0.00001468,0.00137425,0.00085435,0.000025 38,0.00094678,0.00074354,-0.00009247,0.00423312,0.00150880,0.00004297, -0.00183655,-0.00235757,-0.00000309,-0.00370768,0.05333618,0.00024311, 0.00527316,0.00005738,0.00009002,0.00691710,0.00038245,-0.00002491,-0. 04193464,-0.00384677,-0.00001975,0.00620310,-0.00054627,0.00017763,0.0 0557228,-0.00023411,-0.00006507,-0.00051234,-0.00016019,-0.00003993,-0 .00023891,0.00023296,0.00017474,-0.00007686,-0.00004734,-0.00011065,0. 00004472,-0.00002726,0.00007336,-0.00029674,-0.00002747,-0.00002067,0. 00014346,-0.00002842,-0.00003204,-0.00494124,-0.00003693,-0.00007992,0 .00053275,0.00005136,0.00002167,-0.00004655,0.00007561,-0.00033604,0.0 2802645,-0.00143496,-0.00008650,-0.00004929,-0.00166440,-0.00012680,-0 .00885203,-0.00133817,-0.00378964,-0.35581805,0.00225991,-0.00020215,- 0.00880694,0.00134315,-0.00001963,0.00034193,-0.00018841,0.00002023,0. 00087492,-0.00011328,0.00002749,-0.00069548,-0.00004746,-0.00000061,0. 00022177,0.00016102,-0.00001646,0.00019759,-0.00032074,0.00000029,-0.0 0010098,0.00004018,-0.00000008,0.00001400,-0.00027650,0.00002762,-0.00 271061,0.00001796,0.00000881,-0.00001671,-0.00453452,0.00004399,0.0004 6522,0.00202716,0.00416967,0.37707631,-0.00225075,0.00065346,0.0283804 2,-0.12087297,0.00109357,0.00887612,-0.04386756,0.00088148,0.01214969, 0.00353477,0.00006530,-0.00810227,-0.00823424,-0.00014301,0.00312554,0 .00898549,-0.00017327,-0.00636809,0.00369896,-0.00090005,0.00584618,-0 .00028099,0.00007300,-0.00261189,-0.00252988,0.00070039,-0.00266430,0. 00802712,-0.00007132,-0.00306181,-0.00200114,0.00000317,-0.00137929,-0 .00431241,0.00006222,-0.00289783,0.00177107,-0.00001401,0.00066617,0.0 0136636,-0.00000691,0.00225044,0.00096133,-0.00012232,0.00018475,0.736 79704,0.00025029,-0.00324146,-0.00097465,0.00117968,-0.07361322,-0.000 47014,0.00107390,-0.00293622,-0.00000077,-0.00017728,0.00722914,0.0002 6654,0.00039171,-0.00126098,-0.00022532,-0.00012941,0.00647869,-0.0002 6508,-0.00003628,0.00217543,-0.00004838,-0.00005508,-0.00047644,0.0004 0800,-0.00017911,-0.00022460,0.00007325,-0.00019980,-0.00043676,0.0002 2824,0.00006024,0.00004760,0.00005039,0.00017699,0.00284943,0.00008394 ,-0.00003975,-0.00090792,-0.00000682,-0.00002552,-0.00026355,-0.000111 47,-0.00018400,-0.00510574,0.00002763,-0.00666104,0.22269588,0.0350227 4,-0.00081882,-0.01795557,0.00769586,-0.00057336,-0.11402774,0.0066479 9,0.00024440,0.02062836,-0.01136812,0.00007106,-0.00010609,0.00200937, 0.00010945,-0.00553314,-0.00412381,0.00003910,-0.00577953,0.00228676,- 0.00049474,-0.00129104,-0.00029575,0.00017427,0.00020263,-0.00074777,0 .00001553,0.00080859,-0.00413041,-0.00003224,0.00143909,0.00101518,-0. 00000983,0.00060833,0.00254742,-0.00003071,0.00743518,-0.00216912,0.00 001944,-0.00113018,-0.00015440,-0.00002469,-0.00383546,-0.00363146,0.0 0012330,-0.00237832,0.15112058,0.00737673,0.91071421,-0.00072152,-0.00 013916,-0.00657143,-0.06955946,0.00121362,-0.01681556,-0.00092341,0.00 014853,0.00781246,-0.00307432,0.00006345,0.00030482,0.00221147,0.00006 911,-0.00247802,-0.00274998,0.00006475,0.00124594,-0.00142211,0.000461 42,-0.00309360,0.00022870,-0.00008422,0.00109698,0.00122234,-0.0003955 6,0.00145080,-0.00283609,0.00002015,0.00157623,0.00072438,-0.00001130, 0.00011043,0.00167636,0.00000754,0.00212699,-0.00164950,-0.00001218,-0 .00021481,-0.00071152,0.00000236,-0.00083607,0.00134491,-0.00001421,0. 00001661,-0.44981053,0.00357859,-0.18810668,0.52232027,0.00008373,0.00 125654,0.00008030,0.00146587,0.01800599,0.00029384,0.00000935,0.003171 20,-0.00018708,0.00011438,-0.00106666,-0.00003170,-0.00005262,0.000183 90,0.00008104,0.00003047,-0.00042736,0.00002049,0.00009625,-0.00021741 ,0.00002295,-0.00008127,0.00009874,-0.00000241,-0.00002170,0.00011525, -0.00004637,0.00005246,-0.00002899,-0.00004651,-0.00001380,-0.00001325 ,-0.00000195,-0.00006374,-0.00092606,-0.00004777,0.00002804,0.00027057 ,-0.00000230,0.00001184,0.00008959,0.00003608,0.00002209,0.00078230,-0 .00001156,0.00375221,-0.07433917,0.00087485,-0.00460517,0.02773185,0.0 0516607,-0.00028281,-0.00925228,-0.00269489,0.00006877,0.01923637,0.00 012889,-0.00004564,-0.00160744,0.00200797,0.00001065,0.00114307,0.0010 0649,-0.00009769,0.00005705,-0.00096507,0.00015856,0.00292081,-0.00124 670,0.00050500,-0.00006230,0.00034303,-0.00027279,-0.00011863,0.000776 68,-0.00017702,-0.00005702,0.00014450,0.00005132,0.00031541,0.00002809 ,0.00000583,-0.00000008,-0.00080629,0.00000867,-0.00176334,0.00039337, -0.00000744,0.00022571,0.00003492,0.00000719,0.00101179,0.00168064,-0. 00005538,0.00003414,-0.17729343,0.00062997,-0.23551272,0.25200528,-0.0 0040295,0.29337443,-0.00508723,0.00002587,-0.00217552,0.00500745,0.000 80286,0.04046054,-0.00650267,0.00017901,0.00230133,0.00131002,-0.00001 989,0.00145384,0.00151955,0.00007384,0.00047415,-0.00107725,-0.0000156 1,0.00266895,-0.00131860,0.00016432,-0.00216123,-0.00003560,0.00010132 ,0.00107528,0.00073816,-0.00018668,0.00091893,-0.00174788,0.00000615,0 .00081576,0.00047885,-0.00000103,0.00017900,0.00156624,-0.00000436,0.0 0044295,-0.00076048,-0.00000424,-0.00011857,-0.00074573,0.00000715,-0. 00045749,-0.00160551,0.00008329,0.00368895,-0.13073754,0.00114497,0.00 683351,0.00678611,-0.00094389,-0.08370140,0.13253093,0.00030122,0.0033 4238,0.00005691,0.00061226,0.01763324,-0.00180867,-0.00002889,0.001339 23,-0.00009587,0.00003997,-0.00049514,-0.00007112,-0.00011292,0.000258 09,0.00003243,-0.00005108,-0.00090946,0.00003979,0.00005541,-0.0008209 6,0.00008063,0.00005009,0.00014816,-0.00018320,0.00002967,0.00008923,0 .00000400,0.00005894,-0.00000688,-0.00006194,-0.00001750,-0.00004991,- 0.00001075,-0.00007480,-0.00025542,-0.00005601,0.00003122,0.00008807,0 .00000670,0.00002050,0.00010484,0.00004323,0.00006285,-0.00021207,-0.0 0006154,0.00096978,-0.07444785,-0.00719868,-0.00048212,0.02557252,-0.0 0002606,-0.00146001,0.02797606,0.00551229,-0.00013661,0.00183948,0.027 25850,-0.00156188,-0.05479126,-0.01073110,0.00011602,-0.00319402,0.004 51712,-0.00005374,-0.00087445,-0.00298192,-0.00000176,0.00127689,0.001 41552,0.00017836,-0.00122575,0.00042735,0.00026674,0.00152782,0.000308 51,-0.00041588,-0.00108352,0.00009281,0.00004160,-0.00060863,0.0029144 0,0.00001334,-0.00040830,-0.00075208,-0.00000450,-0.00074196,-0.001919 93,0.00001262,-0.00388547,0.00077188,-0.00000825,0.00082738,0.00023190 ,0.00000929,0.00239283,0.00312753,-0.00006032,0.00034854,-0.00391840,- 0.00699058,-0.55295122,-0.05192669,-0.00060205,-0.07182094,0.02657796, 0.00927452,0.68169498,-0.27964363,0.00791084,-0.12978845,0.00691139,-0 .00001840,-0.00128105,0.00030351,0.00026385,0.00166875,0.00040283,-0.0 0003892,0.00080213,-0.00180073,0.00046528,0.00259671,-0.01791098,0.000 74433,-0.01105330,-0.00272611,0.00141532,-0.00256096,0.00080250,-0.000 55160,-0.00027117,0.00282819,-0.00061979,-0.00092508,-0.00078540,-0.00 001013,-0.00073333,-0.00009083,-0.00003303,0.00031785,-0.00056096,-0.0 0001378,-0.00024343,0.00022134,-0.00000220,-0.00006336,0.00017131,0.00 000318,0.00011199,0.00046979,0.00000169,0.00017873,-0.00024414,-0.0001 6910,-0.00045192,-0.00305610,0.00011549,0.00299184,-0.00031884,-0.0000 0459,-0.00092565,0.29502687,0.00771502,-0.04243844,0.00318377,-0.00053 681,0.00629946,-0.00000881,0.00014629,0.00467125,-0.00021525,-0.000148 60,-0.00038485,-0.00013668,0.00034077,0.00693587,0.00001751,0.00096547 ,0.00650022,-0.00126049,0.00007649,-0.00520813,0.00148393,0.00124544,- 0.00005463,-0.00110365,-0.00030241,0.00015550,0.00102915,-0.00002934,- 0.00015234,0.00006463,0.00000416,-0.00039562,-0.00005204,0.00017637,-0 .00031683,0.00009489,-0.00009957,-0.00007290,0.00003982,-0.00002985,0. 00008179,-0.00002689,-0.00006364,-0.00013022,-0.00001077,-0.00016263,- 0.00422227,0.00013493,0.00011439,-0.00025956,-0.00007818,0.00004690,0. 00064585,-0.00007692,-0.00945845,0.02834586,-0.13062257,0.00250751,-0. 13110422,-0.02582449,0.00086788,-0.00954561,0.00097920,0.00001797,-0.0 0549218,0.00122048,0.00002351,-0.00017766,0.00205697,-0.00025932,-0.00 280340,0.01407094,-0.00018437,0.01363376,0.00152911,-0.00120273,0.0014 5419,-0.00079231,0.00116797,0.00030222,-0.00061153,0.00017175,-0.00375 658,0.00114530,-0.00000379,0.00066783,0.00015506,0.00003964,-0.0001810 4,-0.00035033,-0.00000570,-0.00060720,0.00008138,-0.00000434,0.0001135 3,-0.00013548,0.00000800,0.00030686,-0.00124823,-0.00002228,-0.0001460 1,-0.00430258,-0.00005148,-0.00133538,0.00229631,-0.00002691,0.0018759 5,0.00072305,0.00003563,0.00167758,0.13962971,-0.00307896,0.13511736\\ 0.00000021,0.00000290,0.00000767,0.00000057,0.00000031,-0.00001666,0.0 0001820,-0.00000264,0.00001141,-0.00002409,0.00000670,-0.00002718,-0.0 0000085,-0.00000723,0.00001340,-0.00000118,-0.00000288,0.00000088,-0.0 0000988,0.00000438,-0.00000342,-0.00000640,-0.00000472,-0.00000406,0.0 0000305,-0.00000586,0.00000588,-0.00001381,0.00000900,-0.00001815,0.00 001824,-0.00000307,0.00001183,0.00001635,0.00000080,0.00001089,0.00000 416,-0.00000018,-0.00000869,-0.00000266,-0.00000123,-0.00000098,0.0000 0135,0.00000286,-0.00000067,-0.00001203,0.00000251,0.00000125,0.000006 87,0.00000016,0.00000788,0.00000458,0.00000236,0.00000387,-0.00000268, -0.00000418,0.00000487\\\@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 23 minutes 20.1 seconds. File lengths (MBytes): RWF= 149 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:37:01 2019.