Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74665/Gau-29932.inp -scrdir=/home/scan-user-1/run/74665/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29933. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4036732.cx1b/rwf ------------------------------------------------ # RB3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=DMSO) ------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=21,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=21,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=21/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0 2.9081 2.1476 0.0878 C 0 2.5211 1.0979 -0.504 N 0 1.2673 1.1348 -0.6748 N 0 0.84 2.1848 -0.2012 N 0 1.8403 2.791 0.2578 C 0 0.5419 0.0401 -1.3316 C 0 0.0003 -1.283 0.7097 N 0 -0.3964 -0.5235 -0.3624 C 0 -1.756 -0.3343 -0.4013 C 0 -1.2116 -1.6815 1.5334 C 0 -2.4035 -1.0338 0.7817 O 0 1.1469 -1.5805 0.9432 O 0 -2.3399 0.2911 -1.2533 H 0 3.1655 0.2721 -0.8253 H 0 0.0198 0.4393 -2.2301 H 0 1.2213 -0.7618 -1.7017 H 0 -1.2945 -2.7922 1.5635 H 0 -1.1079 -1.2829 2.5686 H 0 -2.9334 -0.2847 1.4137 H 0 -3.1274 -1.7976 0.4158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2656 estimate D2E/DX2 ! ! R2 R(1,5) 1.2582 estimate D2E/DX2 ! ! R3 R(2,3) 1.2659 estimate D2E/DX2 ! ! R4 R(2,14) 1.0956 estimate D2E/DX2 ! ! R5 R(3,4) 1.2286 estimate D2E/DX2 ! ! R6 R(3,6) 1.4683 estimate D2E/DX2 ! ! R7 R(4,5) 1.2565 estimate D2E/DX2 ! ! R8 R(6,8) 1.462 estimate D2E/DX2 ! ! R9 R(6,15) 1.1132 estimate D2E/DX2 ! ! R10 R(6,16) 1.1143 estimate D2E/DX2 ! ! R11 R(7,8) 1.3724 estimate D2E/DX2 ! ! R12 R(7,10) 1.5185 estimate D2E/DX2 ! ! R13 R(7,12) 1.2074 estimate D2E/DX2 ! ! R14 R(8,9) 1.3733 estimate D2E/DX2 ! ! R15 R(9,11) 1.5192 estimate D2E/DX2 ! ! R16 R(9,13) 1.2075 estimate D2E/DX2 ! ! R17 R(10,11) 1.5509 estimate D2E/DX2 ! ! R18 R(10,17) 1.1142 estimate D2E/DX2 ! ! R19 R(10,18) 1.1141 estimate D2E/DX2 ! ! R20 R(11,19) 1.1142 estimate D2E/DX2 ! ! R21 R(11,20) 1.1141 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.1671 estimate D2E/DX2 ! ! A2 A(1,2,3) 109.984 estimate D2E/DX2 ! ! A3 A(1,2,14) 125.6191 estimate D2E/DX2 ! ! A4 A(3,2,14) 124.3969 estimate D2E/DX2 ! ! A5 A(2,3,4) 108.5042 estimate D2E/DX2 ! ! A6 A(2,3,6) 121.8654 estimate D2E/DX2 ! ! A7 A(4,3,6) 129.6273 estimate D2E/DX2 ! ! A8 A(3,4,5) 106.0374 estimate D2E/DX2 ! ! A9 A(1,5,4) 112.3069 estimate D2E/DX2 ! ! A10 A(3,6,8) 107.9352 estimate D2E/DX2 ! ! A11 A(3,6,15) 108.989 estimate D2E/DX2 ! ! A12 A(3,6,16) 112.5748 estimate D2E/DX2 ! ! A13 A(8,6,15) 111.8579 estimate D2E/DX2 ! ! A14 A(8,6,16) 109.5165 estimate D2E/DX2 ! ! A15 A(15,6,16) 106.0188 estimate D2E/DX2 ! ! A16 A(8,7,10) 109.7713 estimate D2E/DX2 ! ! A17 A(8,7,12) 124.1895 estimate D2E/DX2 ! ! A18 A(10,7,12) 126.0391 estimate D2E/DX2 ! ! A19 A(6,8,7) 123.0713 estimate D2E/DX2 ! ! A20 A(6,8,9) 124.3 estimate D2E/DX2 ! ! A21 A(7,8,9) 112.6154 estimate D2E/DX2 ! ! A22 A(8,9,11) 109.6621 estimate D2E/DX2 ! ! A23 A(8,9,13) 124.7583 estimate D2E/DX2 ! ! A24 A(11,9,13) 125.5791 estimate D2E/DX2 ! ! A25 A(7,10,11) 103.9358 estimate D2E/DX2 ! ! A26 A(7,10,17) 109.6109 estimate D2E/DX2 ! ! A27 A(7,10,18) 109.6231 estimate D2E/DX2 ! ! A28 A(11,10,17) 111.8538 estimate D2E/DX2 ! ! A29 A(11,10,18) 111.8684 estimate D2E/DX2 ! ! A30 A(17,10,18) 109.7837 estimate D2E/DX2 ! ! A31 A(9,11,10) 104.0144 estimate D2E/DX2 ! ! A32 A(9,11,19) 109.5627 estimate D2E/DX2 ! ! A33 A(9,11,20) 109.6844 estimate D2E/DX2 ! ! A34 A(10,11,19) 111.8003 estimate D2E/DX2 ! ! A35 A(10,11,20) 111.8525 estimate D2E/DX2 ! ! A36 A(19,11,20) 109.7671 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.1881 estimate D2E/DX2 ! ! D2 D(5,1,2,14) -179.7651 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -0.1093 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -0.2065 estimate D2E/DX2 ! ! D5 D(1,2,3,6) -179.6338 estimate D2E/DX2 ! ! D6 D(14,2,3,4) 179.7474 estimate D2E/DX2 ! ! D7 D(14,2,3,6) 0.3201 estimate D2E/DX2 ! ! D8 D(2,3,4,5) 0.1302 estimate D2E/DX2 ! ! D9 D(6,3,4,5) 179.4987 estimate D2E/DX2 ! ! D10 D(2,3,6,8) 117.4442 estimate D2E/DX2 ! ! D11 D(2,3,6,15) -120.8727 estimate D2E/DX2 ! ! D12 D(2,3,6,16) -3.5429 estimate D2E/DX2 ! ! D13 D(4,3,6,8) -61.8507 estimate D2E/DX2 ! ! D14 D(4,3,6,15) 59.8324 estimate D2E/DX2 ! ! D15 D(4,3,6,16) 177.1622 estimate D2E/DX2 ! ! D16 D(3,4,5,1) -0.0114 estimate D2E/DX2 ! ! D17 D(3,6,8,7) -71.9009 estimate D2E/DX2 ! ! D18 D(3,6,8,9) 106.6765 estimate D2E/DX2 ! ! D19 D(15,6,8,7) 168.2093 estimate D2E/DX2 ! ! D20 D(15,6,8,9) -13.2134 estimate D2E/DX2 ! ! D21 D(16,6,8,7) 50.9747 estimate D2E/DX2 ! ! D22 D(16,6,8,9) -130.4479 estimate D2E/DX2 ! ! D23 D(10,7,8,6) 178.6345 estimate D2E/DX2 ! ! D24 D(10,7,8,9) -0.0924 estimate D2E/DX2 ! ! D25 D(12,7,8,6) -1.4961 estimate D2E/DX2 ! ! D26 D(12,7,8,9) 179.7771 estimate D2E/DX2 ! ! D27 D(8,7,10,11) -0.1169 estimate D2E/DX2 ! ! D28 D(8,7,10,17) 119.5894 estimate D2E/DX2 ! ! D29 D(8,7,10,18) -119.8464 estimate D2E/DX2 ! ! D30 D(12,7,10,11) -179.9834 estimate D2E/DX2 ! ! D31 D(12,7,10,17) -60.277 estimate D2E/DX2 ! ! D32 D(12,7,10,18) 60.2871 estimate D2E/DX2 ! ! D33 D(6,8,9,11) -178.4376 estimate D2E/DX2 ! ! D34 D(6,8,9,13) 1.7921 estimate D2E/DX2 ! ! D35 D(7,8,9,11) 0.2709 estimate D2E/DX2 ! ! D36 D(7,8,9,13) -179.4994 estimate D2E/DX2 ! ! D37 D(8,9,11,10) -0.3247 estimate D2E/DX2 ! ! D38 D(8,9,11,19) 119.3391 estimate D2E/DX2 ! ! D39 D(8,9,11,20) -120.1092 estimate D2E/DX2 ! ! D40 D(13,9,11,10) 179.4433 estimate D2E/DX2 ! ! D41 D(13,9,11,19) -60.893 estimate D2E/DX2 ! ! D42 D(13,9,11,20) 59.6587 estimate D2E/DX2 ! ! D43 D(7,10,11,9) 0.2554 estimate D2E/DX2 ! ! D44 D(7,10,11,19) -117.878 estimate D2E/DX2 ! ! D45 D(7,10,11,20) 118.5592 estimate D2E/DX2 ! ! D46 D(17,10,11,9) -117.9155 estimate D2E/DX2 ! ! D47 D(17,10,11,19) 123.9512 estimate D2E/DX2 ! ! D48 D(17,10,11,20) 0.3883 estimate D2E/DX2 ! ! D49 D(18,10,11,9) 118.448 estimate D2E/DX2 ! ! D50 D(18,10,11,19) 0.3147 estimate D2E/DX2 ! ! D51 D(18,10,11,20) -123.2482 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 118 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.908100 2.147600 0.087800 2 6 0 2.521100 1.097900 -0.504000 3 7 0 1.267300 1.134800 -0.674800 4 7 0 0.840000 2.184800 -0.201200 5 7 0 1.840300 2.791000 0.257800 6 6 0 0.541900 0.040100 -1.331600 7 6 0 0.000300 -1.283000 0.709700 8 7 0 -0.396400 -0.523500 -0.362400 9 6 0 -1.756000 -0.334300 -0.401300 10 6 0 -1.211600 -1.681500 1.533400 11 6 0 -2.403500 -1.033800 0.781700 12 8 0 1.146900 -1.580500 0.943200 13 8 0 -2.339900 0.291100 -1.253300 14 1 0 3.165500 0.272100 -0.825300 15 1 0 0.019800 0.439300 -2.230100 16 1 0 1.221300 -0.761800 -1.701700 17 1 0 -1.294500 -2.792200 1.563500 18 1 0 -1.107900 -1.282900 2.568600 19 1 0 -2.933400 -0.284700 1.413700 20 1 0 -3.127400 -1.797600 0.415800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.265649 0.000000 3 N 2.073535 1.265918 0.000000 4 N 2.088526 2.024632 1.228569 0.000000 5 N 1.258197 1.977477 1.985213 1.256487 0.000000 6 C 3.472053 2.391881 1.468319 2.442623 3.432126 7 C 4.539942 3.673715 3.060700 3.682455 4.493027 8 N 4.272842 3.340778 2.369694 2.981536 4.046404 9 C 5.305928 4.511688 3.372447 3.622861 4.809915 10 C 5.807211 5.080267 4.353463 4.708097 5.562779 11 C 6.230241 5.518048 4.505440 4.673946 5.737021 12 O 4.210970 3.340156 3.163111 3.947318 4.478905 13 O 5.725962 4.984145 3.749451 3.847698 5.099705 14 H 2.101787 1.095642 2.090470 3.075040 3.045344 15 H 4.078385 3.109610 2.111619 2.799274 3.877417 16 H 3.809490 2.565628 2.157251 3.328564 4.104289 17 H 6.651403 5.828056 5.195588 5.695681 6.534826 18 H 5.835320 5.317774 4.691108 4.846757 5.534288 19 H 6.465077 5.944807 4.901295 4.790081 5.795192 20 H 7.217995 6.413697 5.394605 5.655127 6.764485 6 7 8 9 10 6 C 0.000000 7 C 2.492154 0.000000 8 N 1.461985 1.372447 0.000000 9 C 2.507185 2.284500 1.373252 0.000000 10 C 3.774506 1.518547 2.366342 2.419583 0.000000 11 C 3.780830 2.417755 2.365972 1.519225 1.550869 12 O 2.857811 1.207361 2.281143 3.433296 2.433323 13 O 2.893770 3.436233 2.287896 1.207464 3.595818 14 H 2.682059 3.846174 3.678911 4.976812 5.342193 15 H 1.113217 3.407216 2.142081 2.663913 4.492001 16 H 1.114272 2.752697 2.113638 3.276906 4.150991 17 H 4.447009 2.164062 3.108484 3.180361 1.114196 18 H 4.436635 2.164166 3.110254 3.184365 1.114125 19 H 4.440707 3.177863 3.106111 2.164014 2.220354 20 H 4.460304 3.183347 3.112441 2.165557 2.220990 11 12 13 14 15 11 C 0.000000 12 O 3.595873 0.000000 13 O 2.429121 4.526066 0.000000 14 H 5.941514 3.261053 5.522044 0.000000 15 H 4.136828 3.926803 2.558180 3.449181 0.000000 16 H 4.402322 2.769711 3.740562 2.370008 1.779171 17 H 2.221050 2.795250 4.305109 5.915057 5.153773 18 H 2.221180 2.795463 4.313029 5.674375 5.221609 19 H 1.114167 4.306892 2.792253 6.520715 4.745824 20 H 1.114138 4.312183 2.787242 6.739776 4.680745 16 17 18 19 20 16 H 0.000000 17 H 4.594922 0.000000 18 H 4.892053 1.822919 0.000000 19 H 5.214870 2.999332 2.379632 0.000000 20 H 4.946502 2.380329 2.996305 1.822720 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 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 7 0 3.299225 0.410168 -0.402083 2 6 0 2.439556 0.502210 0.522235 3 7 0 1.500282 -0.322836 0.323212 4 7 0 1.736583 -0.940340 -0.712275 5 7 0 2.827282 -0.489907 -1.143835 6 6 0 0.356388 -0.430493 1.237475 7 6 0 -1.141532 1.207032 0.103643 8 7 0 -0.850538 -0.076724 0.492106 9 6 0 -1.798381 -0.980872 0.079879 10 6 0 -2.443996 1.224766 -0.676906 11 6 0 -2.887724 -0.261134 -0.696880 12 8 0 -0.452398 2.165366 0.357438 13 8 0 -1.764848 -2.165960 0.308812 14 1 0 2.488964 1.190335 1.373395 15 1 0 0.307851 -1.468707 1.636232 16 1 0 0.454245 0.235639 2.125334 17 1 0 -3.184824 1.871842 -0.153552 18 1 0 -2.259717 1.616664 -1.703420 19 1 0 -2.935101 -0.664905 -1.734230 20 1 0 -3.869156 -0.407699 -0.190309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5928959 0.6087842 0.5160899 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4271435298 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 3.299225 0.410168 -0.402083 2 C 2 1.926 1.100 2.439556 0.502210 0.522235 3 N 3 1.830 1.100 1.500282 -0.322836 0.323212 4 N 4 1.830 1.100 1.736583 -0.940340 -0.712275 5 N 5 1.830 1.100 2.827282 -0.489907 -1.143835 6 C 6 1.926 1.100 0.356388 -0.430493 1.237475 7 C 7 1.926 1.100 -1.141532 1.207032 0.103643 8 N 8 1.830 1.100 -0.850538 -0.076724 0.492106 9 C 9 1.926 1.100 -1.798381 -0.980872 0.079879 10 C 10 1.926 1.100 -2.443996 1.224766 -0.676906 11 C 11 1.926 1.100 -2.887724 -0.261134 -0.696880 12 O 12 1.750 1.100 -0.452398 2.165366 0.357438 13 O 13 1.750 1.100 -1.764848 -2.165960 0.308812 14 H 14 1.443 1.100 2.488964 1.190335 1.373395 15 H 15 1.443 1.100 0.307851 -1.468707 1.636232 16 H 16 1.443 1.100 0.454245 0.235639 2.125334 17 H 17 1.443 1.100 -3.184824 1.871842 -0.153552 18 H 18 1.443 1.100 -2.259717 1.616664 -1.703420 19 H 19 1.443 1.100 -2.935101 -0.664905 -1.734230 20 H 20 1.443 1.100 -3.869156 -0.407699 -0.190309 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=359649769. Error on total polarization charges = 0.00556 SCF Done: E(RB3LYP) = -657.010987757 A.U. after 13 cycles Convg = 0.5109D-08 -V/T = 2.0073 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15249 -19.15055 -14.45632 -14.41262 -14.39932 Alpha occ. eigenvalues -- -14.38457 -14.35842 -10.31967 -10.31895 -10.30999 Alpha occ. eigenvalues -- -10.25543 -10.21567 -10.21543 -1.22887 -1.09093 Alpha occ. eigenvalues -- -1.06476 -1.01721 -0.97770 -0.91697 -0.83118 Alpha occ. eigenvalues -- -0.76202 -0.71253 -0.69878 -0.66344 -0.63973 Alpha occ. eigenvalues -- -0.60208 -0.57397 -0.53551 -0.51291 -0.49418 Alpha occ. eigenvalues -- -0.49178 -0.47871 -0.45319 -0.43813 -0.42667 Alpha occ. eigenvalues -- -0.42204 -0.41865 -0.40263 -0.38599 -0.35574 Alpha occ. eigenvalues -- -0.35201 -0.31751 -0.31333 -0.30329 -0.29284 Alpha occ. eigenvalues -- -0.27882 -0.27279 Alpha virt. eigenvalues -- -0.02741 -0.00027 0.01236 0.03877 0.08685 Alpha virt. eigenvalues -- 0.09346 0.10899 0.12601 0.13839 0.14632 Alpha virt. eigenvalues -- 0.14839 0.17430 0.17697 0.20677 0.21782 Alpha virt. eigenvalues -- 0.23402 0.26122 0.26977 0.29372 0.30751 Alpha virt. eigenvalues -- 0.31531 0.34598 0.35800 0.42261 0.44592 Alpha virt. eigenvalues -- 0.46098 0.49120 0.49660 0.51609 0.53878 Alpha virt. eigenvalues -- 0.55917 0.56679 0.57979 0.59761 0.60193 Alpha virt. eigenvalues -- 0.60825 0.62559 0.63966 0.64394 0.65354 Alpha virt. eigenvalues -- 0.66686 0.68115 0.69346 0.70406 0.71342 Alpha virt. eigenvalues -- 0.72297 0.72703 0.74219 0.74781 0.78067 Alpha virt. eigenvalues -- 0.79503 0.79907 0.81155 0.81428 0.82623 Alpha virt. eigenvalues -- 0.83412 0.85095 0.86391 0.87831 0.89541 Alpha virt. eigenvalues -- 0.90565 0.91302 0.91633 0.95292 0.96853 Alpha virt. eigenvalues -- 1.01107 1.02277 1.04504 1.06817 1.08388 Alpha virt. eigenvalues -- 1.09096 1.13618 1.14965 1.15893 1.18641 Alpha virt. eigenvalues -- 1.27521 1.30623 1.31720 1.32756 1.34262 Alpha virt. eigenvalues -- 1.34894 1.36180 1.37351 1.46095 1.47978 Alpha virt. eigenvalues -- 1.52045 1.53314 1.56283 1.58430 1.60775 Alpha virt. eigenvalues -- 1.61608 1.64234 1.66740 1.69123 1.70294 Alpha virt. eigenvalues -- 1.73489 1.75515 1.77202 1.79474 1.80325 Alpha virt. eigenvalues -- 1.81086 1.83169 1.84527 1.86158 1.87451 Alpha virt. eigenvalues -- 1.88935 1.92039 1.94026 1.96100 1.97845 Alpha virt. eigenvalues -- 1.99896 2.03361 2.04972 2.06945 2.09795 Alpha virt. eigenvalues -- 2.12490 2.13204 2.14376 2.18602 2.20062 Alpha virt. eigenvalues -- 2.21424 2.23320 2.25576 2.27041 2.28571 Alpha virt. eigenvalues -- 2.30527 2.33011 2.34176 2.37473 2.38087 Alpha virt. eigenvalues -- 2.39266 2.43911 2.44669 2.45305 2.45778 Alpha virt. eigenvalues -- 2.48100 2.51257 2.53510 2.54215 2.57123 Alpha virt. eigenvalues -- 2.58949 2.59872 2.61488 2.62043 2.65367 Alpha virt. eigenvalues -- 2.69444 2.72674 2.74492 2.75861 2.76957 Alpha virt. eigenvalues -- 2.80217 2.86385 2.87917 2.89241 2.93308 Alpha virt. eigenvalues -- 2.94473 2.97202 2.99660 3.02178 3.08838 Alpha virt. eigenvalues -- 3.16288 3.18285 3.19848 3.25557 3.28436 Alpha virt. eigenvalues -- 3.29581 3.33429 3.42180 3.46428 3.53390 Alpha virt. eigenvalues -- 3.59673 3.73040 4.01778 4.03395 4.11800 Alpha virt. eigenvalues -- 4.12361 4.15493 4.28066 4.37918 4.54378 Alpha virt. eigenvalues -- 4.61040 4.62877 4.89078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.727462 0.456752 -0.043059 -0.115409 0.341038 0.004845 2 C 0.456752 4.778136 0.404984 -0.129467 -0.170997 -0.046290 3 N -0.043059 0.404984 6.570012 0.264212 -0.095810 0.260279 4 N -0.115409 -0.129467 0.264212 6.796216 0.319504 -0.043216 5 N 0.341038 -0.170997 -0.095810 0.319504 6.726713 0.008974 6 C 0.004845 -0.046290 0.260279 -0.043216 0.008974 4.788800 7 C -0.000193 0.002441 -0.004702 0.000461 -0.000043 -0.021554 8 N -0.000078 -0.002236 -0.062008 0.001685 -0.000161 0.220502 9 C 0.000017 0.000009 -0.002760 0.004032 0.000014 -0.016831 10 C -0.000001 0.000089 -0.000475 -0.000073 0.000001 0.006932 11 C 0.000000 -0.000009 -0.000262 0.000028 0.000000 0.006532 12 O -0.000185 0.004732 -0.003195 -0.000191 0.000020 0.011996 13 O 0.000000 -0.000032 -0.000562 -0.000014 0.000006 0.003794 14 H -0.028981 0.388028 -0.038510 0.004191 0.005261 0.000178 15 H -0.000300 0.002258 -0.034624 0.001159 0.000012 0.380254 16 H 0.000523 -0.000174 -0.030669 0.002457 -0.000275 0.389256 17 H 0.000000 0.000000 -0.000002 0.000000 0.000000 -0.000143 18 H 0.000000 -0.000004 0.000027 0.000003 0.000000 -0.000090 19 H 0.000000 0.000001 0.000020 0.000005 0.000000 -0.000132 20 H 0.000000 0.000000 -0.000003 0.000000 0.000000 -0.000127 7 8 9 10 11 12 1 N -0.000193 -0.000078 0.000017 -0.000001 0.000000 -0.000185 2 C 0.002441 -0.002236 0.000009 0.000089 -0.000009 0.004732 3 N -0.004702 -0.062008 -0.002760 -0.000475 -0.000262 -0.003195 4 N 0.000461 0.001685 0.004032 -0.000073 0.000028 -0.000191 5 N -0.000043 -0.000161 0.000014 0.000001 0.000000 0.000020 6 C -0.021554 0.220502 -0.016831 0.006932 0.006532 0.011996 7 C 4.328518 0.238583 -0.030207 0.363416 -0.042052 0.594051 8 N 0.238583 7.288648 0.244097 -0.108030 -0.110461 -0.089860 9 C -0.030207 0.244097 4.321159 -0.045485 0.360969 -0.000427 10 C 0.363416 -0.108030 -0.045485 5.204577 0.241420 -0.071368 11 C -0.042052 -0.110461 0.360969 0.241420 5.208293 0.004073 12 O 0.594051 -0.089860 -0.000427 -0.071368 0.004073 8.059872 13 O -0.000726 -0.085238 0.594825 0.004262 -0.073018 -0.000034 14 H 0.000120 -0.000037 -0.000013 0.000006 0.000000 0.001103 15 H 0.003434 -0.036735 0.000978 -0.000226 0.000722 0.000181 16 H -0.001841 -0.033882 0.002581 0.000143 -0.000207 0.003831 17 H -0.022505 0.001391 0.001818 0.372928 -0.024206 0.000018 18 H -0.023458 0.001648 0.001820 0.373582 -0.024532 -0.000134 19 H 0.001742 0.001468 -0.023111 -0.024442 0.373892 -0.000043 20 H 0.001748 0.001597 -0.022754 -0.024431 0.373152 -0.000042 13 14 15 16 17 18 1 N 0.000000 -0.028981 -0.000300 0.000523 0.000000 0.000000 2 C -0.000032 0.388028 0.002258 -0.000174 0.000000 -0.000004 3 N -0.000562 -0.038510 -0.034624 -0.030669 -0.000002 0.000027 4 N -0.000014 0.004191 0.001159 0.002457 0.000000 0.000003 5 N 0.000006 0.005261 0.000012 -0.000275 0.000000 0.000000 6 C 0.003794 0.000178 0.380254 0.389256 -0.000143 -0.000090 7 C -0.000726 0.000120 0.003434 -0.001841 -0.022505 -0.023458 8 N -0.085238 -0.000037 -0.036735 -0.033882 0.001391 0.001648 9 C 0.594825 -0.000013 0.000978 0.002581 0.001818 0.001820 10 C 0.004262 0.000006 -0.000226 0.000143 0.372928 0.373582 11 C -0.073018 0.000000 0.000722 -0.000207 -0.024206 -0.024532 12 O -0.000034 0.001103 0.000181 0.003831 0.000018 -0.000134 13 O 8.057161 0.000000 0.011322 0.000288 -0.000041 -0.000042 14 H 0.000000 0.488322 0.000129 0.001157 0.000000 0.000000 15 H 0.011322 0.000129 0.495765 -0.026120 0.000005 0.000004 16 H 0.000288 0.001157 -0.026120 0.489217 0.000006 -0.000006 17 H -0.000041 0.000000 0.000005 0.000006 0.522514 -0.018786 18 H -0.000042 0.000000 0.000004 -0.000006 -0.018786 0.523317 19 H -0.000169 0.000000 -0.000007 -0.000001 0.002200 -0.006640 20 H -0.000067 0.000000 -0.000008 0.000014 -0.006585 0.002166 19 20 1 N 0.000000 0.000000 2 C 0.000001 0.000000 3 N 0.000020 -0.000003 4 N 0.000005 0.000000 5 N 0.000000 0.000000 6 C -0.000132 -0.000127 7 C 0.001742 0.001748 8 N 0.001468 0.001597 9 C -0.023111 -0.022754 10 C -0.024442 -0.024431 11 C 0.373892 0.373152 12 O -0.000043 -0.000042 13 O -0.000169 -0.000067 14 H 0.000000 0.000000 15 H -0.000007 -0.000008 16 H -0.000001 0.000014 17 H 0.002200 -0.006585 18 H -0.006640 0.002166 19 H 0.522389 -0.018756 20 H -0.018756 0.523266 Mulliken atomic charges: 1 1 N -0.342432 2 C 0.311782 3 N -0.182894 4 N -0.105583 5 N -0.134257 6 C 0.046043 7 C 0.612767 8 N -0.470892 9 C 0.609269 10 C -0.292825 11 C -0.294334 12 O -0.514399 13 O -0.511715 14 H 0.179046 15 H 0.201796 16 H 0.203701 17 H 0.171389 18 H 0.171126 19 H 0.171583 20 H 0.170828 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.342432 2 C 0.490828 3 N -0.182894 4 N -0.105583 5 N -0.134257 6 C 0.451541 7 C 0.612767 8 N -0.470892 9 C 0.609269 10 C 0.049691 11 C 0.048077 12 O -0.514399 13 O -0.511715 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2197.9603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1520 Y= 1.8652 Z= 4.2527 Tot= 7.7079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.4950 YY= -87.3701 ZZ= -67.1096 XY= -5.5377 XZ= 14.8691 YZ= -2.6845 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8368 YY= -9.7119 ZZ= 10.5486 XY= -5.5377 XZ= 14.8691 YZ= -2.6845 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -105.8429 YYY= 4.2990 ZZZ= 16.2865 XYY= 9.9953 XXY= 16.8210 XXZ= 25.7780 XZZ= -10.9533 YZZ= 3.9052 YYZ= 0.5909 XYZ= -2.8430 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2066.2192 YYYY= -687.5039 ZZZZ= -268.3175 XXXY= -41.2364 XXXZ= 104.5331 YYYX= -30.2356 YYYZ= -6.4993 ZZZX= 35.4621 ZZZY= -5.7539 XXYY= -438.4034 XXZZ= -377.5141 YYZZ= -140.9771 XXYZ= 4.2433 YYXZ= 20.3309 ZZXY= 12.7187 N-N= 8.134271435298D+02 E-N=-3.158632863150D+03 KE= 6.522713044891D+02 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 7 0.092134116 0.005697171 0.016033348 2 6 0.113538507 -0.097155125 -0.032499201 3 7 -0.021438169 -0.129154885 -0.074350940 4 7 -0.117104358 0.084065380 0.024421618 5 7 -0.036557540 0.118306395 0.055684348 6 6 -0.021444647 -0.002764287 -0.007618051 7 6 0.001371270 -0.014743874 0.019188319 8 7 0.008647285 0.006679618 -0.019864272 9 6 -0.026356351 0.001937412 0.002271393 10 6 -0.011319004 -0.000945294 0.003830108 11 6 -0.001020211 -0.006916202 0.010118106 12 8 0.018528351 -0.001979203 0.000093598 13 8 -0.003661881 0.009297485 -0.013165628 14 1 -0.007349945 0.007607613 0.003138312 15 1 -0.001514678 -0.005161051 0.016917192 16 1 -0.001795554 0.016134626 0.012343253 17 1 0.003979979 0.013697246 0.002308460 18 1 0.001280557 -0.007913785 -0.011993580 19 1 0.003649338 -0.009148098 -0.010569661 20 1 0.006432933 0.012458859 0.003713277 ------------------------------------------------------------------- Cartesian Forces: Max 0.129154885 RMS 0.040738659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.149824695 RMS 0.025364912 Search for a local minimum. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00393 0.00788 0.00872 0.00995 0.01144 Eigenvalues --- 0.01279 0.01764 0.01996 0.03300 0.03467 Eigenvalues --- 0.03485 0.04146 0.04172 0.05480 0.05519 Eigenvalues --- 0.05835 0.06641 0.08217 0.08250 0.08283 Eigenvalues --- 0.09389 0.10544 0.12892 0.16000 0.21834 Eigenvalues --- 0.22783 0.23636 0.24799 0.24991 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.27168 0.29406 Eigenvalues --- 0.30404 0.32152 0.32160 0.32163 0.32166 Eigenvalues --- 0.32167 0.32262 0.34169 0.35942 0.36717 Eigenvalues --- 0.47389 0.49116 0.65230 0.70302 0.78805 Eigenvalues --- 0.79752 0.88394 1.01161 1.01210 RFO step: Lambda=-8.75168776D-02 EMin= 3.92954088D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.04714992 RMS(Int)= 0.00099421 Iteration 2 RMS(Cart)= 0.00162996 RMS(Int)= 0.00012470 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00012469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39173 0.08817 0.00000 0.08334 0.08342 2.47515 R2 2.37765 0.12049 0.00000 0.10985 0.10987 2.48752 R3 2.39224 0.10761 0.00000 0.10576 0.10578 2.49802 R4 2.07046 -0.01098 0.00000 -0.02130 -0.02130 2.04916 R5 2.32166 0.14982 0.00000 0.12679 0.12673 2.44838 R6 2.77472 0.00015 0.00000 0.00027 0.00027 2.77499 R7 2.37442 0.07473 0.00000 0.06922 0.06915 2.44356 R8 2.76275 -0.01124 0.00000 -0.02059 -0.02059 2.74216 R9 2.10367 -0.01480 0.00000 -0.03005 -0.03005 2.07362 R10 2.10567 -0.01680 0.00000 -0.03422 -0.03422 2.07145 R11 2.59355 0.01937 0.00000 0.02912 0.02910 2.62265 R12 2.86964 0.00076 0.00000 0.00075 0.00075 2.87039 R13 2.28158 0.01810 0.00000 0.01371 0.01371 2.29529 R14 2.59507 0.02043 0.00000 0.03073 0.03071 2.62578 R15 2.87092 0.00092 0.00000 0.00115 0.00116 2.87208 R16 2.28178 0.01588 0.00000 0.01203 0.01203 2.29381 R17 2.93072 0.00197 0.00000 0.00078 0.00081 2.93152 R18 2.10553 -0.01389 0.00000 -0.02829 -0.02829 2.07724 R19 2.10539 -0.01385 0.00000 -0.02820 -0.02820 2.07719 R20 2.10547 -0.01388 0.00000 -0.02826 -0.02826 2.07721 R21 2.10542 -0.01394 0.00000 -0.02838 -0.02838 2.07703 A1 1.80061 0.03365 0.00000 0.06978 0.06994 1.87054 A2 1.91958 -0.02153 0.00000 -0.05600 -0.05590 1.86368 A3 2.19247 0.01187 0.00000 0.03170 0.03165 2.22412 A4 2.17114 0.00967 0.00000 0.02430 0.02425 2.19539 A5 1.89376 0.00208 0.00000 0.01720 0.01716 1.91092 A6 2.12695 0.02275 0.00000 0.05012 0.05014 2.17709 A7 2.26242 -0.02483 0.00000 -0.06731 -0.06729 2.19513 A8 1.85070 0.00178 0.00000 0.01593 0.01576 1.86646 A9 1.96012 -0.01598 0.00000 -0.04691 -0.04696 1.91317 A10 1.88382 0.01775 0.00000 0.04620 0.04646 1.93029 A11 1.90222 -0.00008 0.00000 0.00612 0.00650 1.90872 A12 1.96480 -0.01402 0.00000 -0.04906 -0.04906 1.91574 A13 1.95229 -0.01230 0.00000 -0.04087 -0.04092 1.91136 A14 1.91142 0.00013 0.00000 0.00656 0.00706 1.91848 A15 1.85038 0.00750 0.00000 0.02807 0.02811 1.87848 A16 1.91587 -0.00975 0.00000 -0.02301 -0.02302 1.89285 A17 2.16752 -0.00015 0.00000 -0.00091 -0.00090 2.16662 A18 2.19980 0.00990 0.00000 0.02391 0.02392 2.22372 A19 2.14800 -0.00321 0.00000 -0.01040 -0.01039 2.13761 A20 2.16944 -0.00271 0.00000 -0.00916 -0.00914 2.16030 A21 1.96551 0.00592 0.00000 0.01962 0.01958 1.98509 A22 1.91397 -0.01027 0.00000 -0.02418 -0.02417 1.88979 A23 2.17744 -0.00010 0.00000 -0.00085 -0.00085 2.17660 A24 2.19177 0.01038 0.00000 0.02502 0.02502 2.21679 A25 1.81402 0.00690 0.00000 0.01333 0.01334 1.82737 A26 1.91307 -0.00337 0.00000 -0.00955 -0.00969 1.90339 A27 1.91328 -0.00332 0.00000 -0.00908 -0.00921 1.90408 A28 1.95222 0.00058 0.00000 0.00830 0.00833 1.96054 A29 1.95247 0.00061 0.00000 0.00850 0.00852 1.96099 A30 1.91609 -0.00126 0.00000 -0.01105 -0.01117 1.90492 A31 1.81539 0.00720 0.00000 0.01424 0.01427 1.82966 A32 1.91223 -0.00350 0.00000 -0.01000 -0.01015 1.90208 A33 1.91435 -0.00347 0.00000 -0.00960 -0.00974 1.90462 A34 1.95128 0.00052 0.00000 0.00821 0.00824 1.95952 A35 1.95219 0.00057 0.00000 0.00846 0.00847 1.96067 A36 1.91580 -0.00118 0.00000 -0.01086 -0.01099 1.90481 D1 0.00328 0.00012 0.00000 0.00057 0.00057 0.00386 D2 -3.13749 0.00035 0.00000 0.00191 0.00190 -3.13560 D3 -0.00191 -0.00025 0.00000 -0.00152 -0.00152 -0.00342 D4 -0.00360 0.00009 0.00000 0.00060 0.00060 -0.00300 D5 -3.13520 0.00011 0.00000 -0.00013 -0.00021 -3.13541 D6 3.13718 -0.00014 0.00000 -0.00072 -0.00069 3.13650 D7 0.00559 -0.00011 0.00000 -0.00145 -0.00150 0.00409 D8 0.00227 -0.00017 0.00000 -0.00133 -0.00137 0.00091 D9 3.13284 0.00018 0.00000 0.00043 0.00035 3.13320 D10 2.04979 0.00234 0.00000 0.00687 0.00645 2.05624 D11 -2.10963 -0.00190 0.00000 -0.01114 -0.01101 -2.12063 D12 -0.06183 -0.00109 0.00000 -0.00195 -0.00169 -0.06353 D13 -1.07950 0.00211 0.00000 0.00521 0.00481 -1.07468 D14 1.04427 -0.00213 0.00000 -0.01280 -0.01264 1.03163 D15 3.09206 -0.00132 0.00000 -0.00361 -0.00333 3.08873 D16 -0.00020 0.00026 0.00000 0.00181 0.00176 0.00156 D17 -1.25491 0.00266 0.00000 0.00797 0.00761 -1.24729 D18 1.86186 0.00309 0.00000 0.01125 0.01087 1.87273 D19 2.93581 -0.00133 0.00000 -0.00488 -0.00465 2.93115 D20 -0.23062 -0.00090 0.00000 -0.00159 -0.00139 -0.23201 D21 0.88968 -0.00324 0.00000 -0.01899 -0.01882 0.87085 D22 -2.27675 -0.00281 0.00000 -0.01571 -0.01556 -2.29231 D23 3.11776 0.00023 0.00000 0.00204 0.00206 3.11982 D24 -0.00161 -0.00006 0.00000 -0.00057 -0.00058 -0.00219 D25 -0.02611 0.00037 0.00000 0.00306 0.00306 -0.02305 D26 3.13770 0.00008 0.00000 0.00045 0.00043 3.13813 D27 -0.00204 0.00010 0.00000 0.00073 0.00073 -0.00131 D28 2.08723 0.00293 0.00000 0.01311 0.01304 2.10027 D29 -2.09171 -0.00280 0.00000 -0.01213 -0.01205 -2.10377 D30 -3.14130 -0.00003 0.00000 -0.00027 -0.00028 -3.14158 D31 -1.05203 0.00280 0.00000 0.01211 0.01203 -1.04000 D32 1.05221 -0.00293 0.00000 -0.01313 -0.01306 1.03915 D33 -3.11432 -0.00031 0.00000 -0.00254 -0.00255 -3.11688 D34 0.03128 -0.00031 0.00000 -0.00259 -0.00260 0.02868 D35 0.00473 -0.00002 0.00000 0.00010 0.00011 0.00484 D36 -3.13285 -0.00002 0.00000 0.00006 0.00006 -3.13279 D37 -0.00567 0.00008 0.00000 0.00038 0.00038 -0.00529 D38 2.08286 0.00294 0.00000 0.01293 0.01284 2.09570 D39 -2.09630 -0.00288 0.00000 -0.01269 -0.01262 -2.10892 D40 3.13188 0.00005 0.00000 0.00035 0.00035 3.13223 D41 -1.06278 0.00291 0.00000 0.01290 0.01281 -1.04997 D42 1.04124 -0.00290 0.00000 -0.01272 -0.01265 1.02860 D43 0.00446 -0.00005 0.00000 -0.00054 -0.00055 0.00391 D44 -2.05736 -0.00038 0.00000 -0.00111 -0.00115 -2.05851 D45 2.06925 0.00036 0.00000 0.00068 0.00071 2.06996 D46 -2.05801 -0.00039 0.00000 -0.00116 -0.00119 -2.05921 D47 2.16336 -0.00072 0.00000 -0.00173 -0.00179 2.16156 D48 0.00678 0.00002 0.00000 0.00006 0.00007 0.00684 D49 2.06731 0.00037 0.00000 0.00075 0.00078 2.06808 D50 0.00549 0.00004 0.00000 0.00018 0.00018 0.00567 D51 -2.15109 0.00078 0.00000 0.00198 0.00203 -2.14905 Item Value Threshold Converged? Maximum Force 0.149825 0.000450 NO RMS Force 0.025365 0.000300 NO Maximum Displacement 0.226096 0.001800 NO RMS Displacement 0.047163 0.001200 NO Predicted change in Energy=-4.658311D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.938855 2.218820 0.052313 2 6 0 2.617734 1.092031 -0.533166 3 7 0 1.305376 1.104512 -0.691188 4 7 0 0.822965 2.207966 -0.213356 5 7 0 1.822491 2.889758 0.242889 6 6 0 0.526063 0.021468 -1.304435 7 6 0 -0.006327 -1.319134 0.723822 8 7 0 -0.411979 -0.537003 -0.348479 9 6 0 -1.784341 -0.325353 -0.398875 10 6 0 -1.234867 -1.704807 1.529516 11 6 0 -2.420360 -1.038807 0.782810 12 8 0 1.148001 -1.624272 0.946783 13 8 0 -2.353158 0.320153 -1.255120 14 1 0 3.285145 0.292346 -0.834696 15 1 0 -0.022542 0.413225 -2.170261 16 1 0 1.201603 -0.762266 -1.666346 17 1 0 -1.318952 -2.800553 1.553385 18 1 0 -1.123755 -1.329340 2.556612 19 1 0 -2.943729 -0.300503 1.406717 20 1 0 -3.146321 -1.775341 0.410573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.309793 0.000000 3 N 2.112518 1.321897 0.000000 4 N 2.132531 2.137472 1.295629 0.000000 5 N 1.316339 2.113409 2.080147 1.293079 0.000000 6 C 3.534216 2.473064 1.468463 2.461580 3.507424 7 C 4.652112 3.778813 3.097883 3.742521 4.614179 8 N 4.356980 3.444854 2.400276 3.013005 4.133432 9 C 5.383769 4.626584 3.417062 3.640078 4.874222 10 C 5.915820 5.188399 4.390516 4.752059 5.666822 11 C 6.314028 5.626247 4.543963 4.696067 5.807489 12 O 4.333196 3.424714 3.186531 4.017166 4.618103 13 O 5.772324 5.082006 3.783928 3.838863 5.126690 14 H 2.148954 1.084368 2.144690 3.180880 3.169716 15 H 4.119451 3.179924 2.104495 2.786657 3.919267 16 H 3.854699 2.593827 2.108687 3.328187 4.167489 17 H 6.751018 5.916367 5.212939 5.726644 6.630664 18 H 5.946911 5.422961 4.729959 4.896425 5.642204 19 H 6.541116 6.052451 4.942688 4.806770 5.852275 20 H 7.287733 6.506673 5.415260 5.657849 6.817651 6 7 8 9 10 6 C 0.000000 7 C 2.488872 0.000000 8 N 1.451090 1.387845 0.000000 9 C 2.505652 2.325808 1.389501 0.000000 10 C 3.756618 1.518946 2.359614 2.433826 0.000000 11 C 3.763268 2.430971 2.359072 1.519842 1.551296 12 O 2.857141 1.214618 2.300739 3.478020 2.454409 13 O 2.895092 3.480099 2.307573 1.213831 3.620115 14 H 2.811861 3.982416 3.820072 5.125542 5.478013 15 H 1.097313 3.372988 2.091287 2.605233 4.432171 16 H 1.096163 2.735343 2.095510 3.273108 4.127748 17 H 4.419844 2.146104 3.092467 3.186616 1.099227 18 H 4.410699 2.146594 3.094185 3.190496 1.099203 19 H 4.415141 3.183125 3.089726 2.145917 2.215256 20 H 4.433529 3.188387 3.096171 2.147711 2.216002 11 12 13 14 15 11 C 0.000000 12 O 3.619788 0.000000 13 O 2.450398 4.570261 0.000000 14 H 6.077918 3.378532 5.654025 0.000000 15 H 4.071678 3.903528 2.505578 3.569193 0.000000 16 H 4.381034 2.752158 3.738592 2.478910 1.770379 17 H 2.215995 2.799547 4.323898 6.038764 5.086707 18 H 2.216295 2.799895 4.331461 5.793896 5.156794 19 H 1.099212 4.325062 2.796312 6.646373 4.673062 20 H 1.099119 4.330306 2.791905 6.869482 4.605271 16 17 18 19 20 16 H 0.000000 17 H 4.568860 0.000000 18 H 4.854095 1.791377 0.000000 19 H 5.180803 2.985240 2.386015 0.000000 20 H 4.923857 2.386704 2.982477 1.791226 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 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 7 0 3.365168 0.375867 -0.416905 2 6 0 2.508663 0.585790 0.551541 3 7 0 1.512543 -0.264242 0.370984 4 7 0 1.741780 -0.981013 -0.683693 5 7 0 2.875191 -0.588616 -1.166866 6 6 0 0.328473 -0.361285 1.234086 7 6 0 -1.182158 1.232565 0.062712 8 7 0 -0.875723 -0.053392 0.485235 9 6 0 -1.812252 -1.005909 0.102694 10 6 0 -2.487505 1.185639 -0.712571 11 6 0 -2.905809 -0.308011 -0.689133 12 8 0 -0.496600 2.207915 0.295088 13 8 0 -1.746150 -2.187528 0.372496 14 1 0 2.584703 1.312611 1.352668 15 1 0 0.257202 -1.377885 1.640952 16 1 0 0.428866 0.328572 2.080012 17 1 0 -3.223569 1.833350 -0.215601 18 1 0 -2.313130 1.555029 -1.733057 19 1 0 -2.950934 -0.743881 -1.697224 20 1 0 -3.870330 -0.463857 -0.185673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5522516 0.5925837 0.5015043 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.9762324100 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 3.365168 0.375867 -0.416905 2 C 2 1.926 1.100 2.508663 0.585790 0.551541 3 N 3 1.830 1.100 1.512543 -0.264242 0.370984 4 N 4 1.830 1.100 1.741780 -0.981013 -0.683693 5 N 5 1.830 1.100 2.875191 -0.588616 -1.166866 6 C 6 1.926 1.100 0.328473 -0.361285 1.234086 7 C 7 1.926 1.100 -1.182158 1.232565 0.062712 8 N 8 1.830 1.100 -0.875723 -0.053392 0.485235 9 C 9 1.926 1.100 -1.812252 -1.005909 0.102694 10 C 10 1.926 1.100 -2.487505 1.185639 -0.712571 11 C 11 1.926 1.100 -2.905809 -0.308011 -0.689133 12 O 12 1.750 1.100 -0.496600 2.207915 0.295088 13 O 13 1.750 1.100 -1.746150 -2.187528 0.372496 14 H 14 1.443 1.100 2.584703 1.312611 1.352668 15 H 15 1.443 1.100 0.257202 -1.377885 1.640952 16 H 16 1.443 1.100 0.428866 0.328572 2.080012 17 H 17 1.443 1.100 -3.223569 1.833350 -0.215601 18 H 18 1.443 1.100 -2.313130 1.555029 -1.733057 19 H 19 1.443 1.100 -2.950934 -0.743881 -1.697224 20 H 20 1.443 1.100 -3.870330 -0.463857 -0.185673 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=359714697. Error on total polarization charges = 0.00548 SCF Done: E(RB3LYP) = -657.055288287 A.U. after 12 cycles Convg = 0.4478D-08 -V/T = 2.0087 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 7 0.044420935 0.000377312 0.005303041 2 6 0.025888762 -0.006885546 0.000471006 3 7 -0.000068095 -0.049930543 -0.025663551 4 7 -0.042718586 0.029234636 0.008150316 5 7 -0.014155519 0.015574813 0.006005376 6 6 -0.012672730 0.001380868 -0.002783476 7 6 0.001947676 -0.008063153 0.009741584 8 7 0.007503593 0.004781299 -0.009383853 9 6 -0.013585556 0.002312195 0.000105738 10 6 -0.007119251 0.002399299 -0.002230317 11 6 0.004788586 -0.004582708 0.005007438 12 8 0.003067930 0.001244522 -0.002148295 13 8 0.002210166 0.001562936 -0.002452917 14 1 -0.003175699 0.003124535 0.001320791 15 1 -0.001675497 -0.000739950 0.006817881 16 1 0.001696706 0.005912035 0.005773007 17 1 0.001692694 0.004418740 0.001966314 18 1 0.000659742 -0.003663934 -0.003575103 19 1 0.000102581 -0.003235218 -0.003970120 20 1 0.001191564 0.004777861 0.001545140 ------------------------------------------------------------------- Cartesian Forces: Max 0.049930543 RMS 0.013035095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.040760317 RMS 0.007442908 Search for a local minimum. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.43D-02 DEPred=-4.66D-02 R= 9.51D-01 SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1252D-01 Trust test= 9.51D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00788 0.00872 0.00982 0.01129 Eigenvalues --- 0.01286 0.01771 0.02031 0.03303 0.03467 Eigenvalues --- 0.03487 0.04076 0.04104 0.05282 0.05420 Eigenvalues --- 0.05742 0.06632 0.08360 0.08400 0.08457 Eigenvalues --- 0.09729 0.10661 0.13114 0.16000 0.21747 Eigenvalues --- 0.22754 0.23798 0.24377 0.24840 0.24993 Eigenvalues --- 0.25000 0.25000 0.27122 0.27591 0.29436 Eigenvalues --- 0.30395 0.32154 0.32161 0.32164 0.32167 Eigenvalues --- 0.32242 0.32683 0.34169 0.35942 0.36668 Eigenvalues --- 0.47256 0.49174 0.66658 0.70486 0.75035 Eigenvalues --- 0.80743 0.87258 1.01183 1.01454 RFO step: Lambda=-9.30420714D-03 EMin= 3.87756764D-03 Quartic linear search produced a step of 0.42741. Iteration 1 RMS(Cart)= 0.05178463 RMS(Int)= 0.00154234 Iteration 2 RMS(Cart)= 0.00222813 RMS(Int)= 0.00017775 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00017771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47515 0.01656 0.03565 -0.00387 0.03181 2.50696 R2 2.48752 0.03545 0.04696 0.01793 0.06499 2.55251 R3 2.49802 0.03373 0.04521 0.02114 0.06627 2.56429 R4 2.04916 -0.00463 -0.00911 -0.01094 -0.02004 2.02911 R5 2.44838 0.04076 0.05416 0.01532 0.06941 2.51779 R6 2.77499 -0.00272 0.00012 -0.01061 -0.01049 2.76450 R7 2.44356 0.01867 0.02955 0.00623 0.03582 2.47939 R8 2.74216 -0.00588 -0.00880 -0.01463 -0.02343 2.71874 R9 2.07362 -0.00481 -0.01285 -0.00961 -0.02246 2.05116 R10 2.07145 -0.00508 -0.01463 -0.00933 -0.02396 2.04749 R11 2.62265 0.00690 0.01244 0.01028 0.02267 2.64532 R12 2.87039 0.00035 0.00032 0.00025 0.00057 2.87096 R13 2.29529 0.00221 0.00586 -0.00226 0.00360 2.29890 R14 2.62578 0.00729 0.01312 0.01082 0.02391 2.64969 R15 2.87208 0.00040 0.00050 0.00035 0.00087 2.87296 R16 2.29381 0.00152 0.00514 -0.00256 0.00258 2.29639 R17 2.93152 -0.00227 0.00035 -0.01639 -0.01600 2.91553 R18 2.07724 -0.00450 -0.01209 -0.00898 -0.02107 2.05616 R19 2.07719 -0.00452 -0.01205 -0.00910 -0.02115 2.05604 R20 2.07721 -0.00448 -0.01208 -0.00891 -0.02099 2.05622 R21 2.07703 -0.00451 -0.01213 -0.00901 -0.02114 2.05589 A1 1.87054 -0.00720 0.02989 -0.07893 -0.04889 1.82165 A2 1.86368 0.00607 -0.02389 0.05442 0.03047 1.89415 A3 2.22412 -0.00264 0.01353 -0.02509 -0.01154 2.21258 A4 2.19539 -0.00344 0.01037 -0.02933 -0.01894 2.17645 A5 1.91092 -0.00184 0.00734 -0.00874 -0.00156 1.90936 A6 2.17709 0.01463 0.02143 0.05873 0.08023 2.25733 A7 2.19513 -0.01279 -0.02876 -0.04995 -0.07864 2.11649 A8 1.86646 -0.00936 0.00673 -0.04641 -0.03976 1.82670 A9 1.91317 0.01233 -0.02007 0.07964 0.05972 1.97289 A10 1.93029 0.00645 0.01986 0.01516 0.03535 1.96564 A11 1.90872 0.00000 0.00278 0.00508 0.00837 1.91709 A12 1.91574 -0.00648 -0.02097 -0.04966 -0.07044 1.84530 A13 1.91136 -0.00476 -0.01749 -0.02467 -0.04212 1.86924 A14 1.91848 0.00069 0.00302 0.00918 0.01286 1.93134 A15 1.87848 0.00401 0.01201 0.04560 0.05790 1.93638 A16 1.89285 -0.00271 -0.00984 -0.00628 -0.01611 1.87674 A17 2.16662 -0.00239 -0.00038 -0.01300 -0.01339 2.15323 A18 2.22372 0.00510 0.01022 0.01928 0.02950 2.25322 A19 2.13761 0.00048 -0.00444 0.00376 -0.00071 2.13690 A20 2.16030 -0.00094 -0.00391 -0.00452 -0.00846 2.15184 A21 1.98509 0.00046 0.00837 0.00105 0.00935 1.99445 A22 1.88979 -0.00302 -0.01033 -0.00750 -0.01780 1.87199 A23 2.17660 -0.00230 -0.00036 -0.01253 -0.01291 2.16368 A24 2.21679 0.00531 0.01069 0.02002 0.03069 2.24748 A25 1.82737 0.00248 0.00570 0.00558 0.01128 1.83865 A26 1.90339 -0.00124 -0.00414 -0.00459 -0.00905 1.89434 A27 1.90408 -0.00127 -0.00394 -0.00439 -0.00862 1.89546 A28 1.96054 0.00060 0.00356 0.01403 0.01759 1.97813 A29 1.96099 0.00063 0.00364 0.01474 0.01839 1.97938 A30 1.90492 -0.00120 -0.00477 -0.02488 -0.02990 1.87502 A31 1.82966 0.00278 0.00610 0.00718 0.01329 1.84295 A32 1.90208 -0.00148 -0.00434 -0.00726 -0.01195 1.89013 A33 1.90462 -0.00136 -0.00416 -0.00455 -0.00907 1.89555 A34 1.95952 0.00059 0.00352 0.01452 0.01810 1.97762 A35 1.96067 0.00060 0.00362 0.01521 0.01880 1.97946 A36 1.90481 -0.00114 -0.00470 -0.02476 -0.02975 1.87506 D1 0.00386 0.00009 0.00025 0.00256 0.00271 0.00656 D2 -3.13560 0.00010 0.00081 0.00209 0.00273 -3.13286 D3 -0.00342 -0.00010 -0.00065 -0.00267 -0.00329 -0.00671 D4 -0.00300 -0.00009 0.00026 -0.00179 -0.00155 -0.00455 D5 -3.13541 -0.00012 -0.00009 -0.00668 -0.00707 3.14071 D6 3.13650 -0.00009 -0.00029 -0.00132 -0.00156 3.13493 D7 0.00409 -0.00012 -0.00064 -0.00622 -0.00709 -0.00300 D8 0.00091 0.00001 -0.00058 0.00002 -0.00054 0.00037 D9 3.13320 0.00022 0.00015 0.00569 0.00545 3.13865 D10 2.05624 0.00045 0.00276 -0.03597 -0.03373 2.02251 D11 -2.12063 -0.00139 -0.00470 -0.05374 -0.05828 -2.17891 D12 -0.06353 -0.00033 -0.00072 -0.02454 -0.02507 -0.08860 D13 -1.07468 0.00032 0.00206 -0.04201 -0.04036 -1.11504 D14 1.03163 -0.00152 -0.00540 -0.05977 -0.06491 0.96672 D15 3.08873 -0.00046 -0.00142 -0.03057 -0.03170 3.05703 D16 0.00156 0.00005 0.00075 0.00170 0.00242 0.00398 D17 -1.24729 0.00091 0.00325 -0.02780 -0.02487 -1.27216 D18 1.87273 0.00122 0.00465 -0.01012 -0.00589 1.86684 D19 2.93115 -0.00010 -0.00199 -0.02777 -0.02950 2.90165 D20 -0.23201 0.00021 -0.00059 -0.01009 -0.01053 -0.24253 D21 0.87085 -0.00254 -0.00805 -0.07401 -0.08184 0.78901 D22 -2.29231 -0.00224 -0.00665 -0.05633 -0.06287 -2.35518 D23 3.11982 0.00031 0.00088 0.01733 0.01829 3.13811 D24 -0.00219 0.00004 -0.00025 0.00135 0.00108 -0.00111 D25 -0.02305 0.00031 0.00131 0.01700 0.01837 -0.00468 D26 3.13813 0.00005 0.00018 0.00101 0.00116 3.13929 D27 -0.00131 0.00002 0.00031 0.00154 0.00187 0.00056 D28 2.10027 0.00147 0.00557 0.01877 0.02418 2.12445 D29 -2.10377 -0.00146 -0.00515 -0.01663 -0.02164 -2.12540 D30 -3.14158 0.00002 -0.00012 0.00192 0.00183 -3.13975 D31 -1.04000 0.00147 0.00514 0.01915 0.02414 -1.01586 D32 1.03915 -0.00146 -0.00558 -0.01625 -0.02168 1.01747 D33 -3.11688 -0.00038 -0.00109 -0.02010 -0.02114 -3.13802 D34 0.02868 -0.00031 -0.00111 -0.01564 -0.01683 0.01185 D35 0.00484 -0.00010 0.00005 -0.00376 -0.00366 0.00118 D36 -3.13279 -0.00003 0.00003 0.00069 0.00065 -3.13214 D37 -0.00529 0.00010 0.00016 0.00443 0.00456 -0.00073 D38 2.09570 0.00158 0.00549 0.02175 0.02704 2.12275 D39 -2.10892 -0.00146 -0.00539 -0.01515 -0.02037 -2.12929 D40 3.13223 0.00001 0.00015 -0.00026 -0.00017 3.13206 D41 -1.04997 0.00149 0.00548 0.01707 0.02232 -1.02765 D42 1.02860 -0.00156 -0.00540 -0.01983 -0.02509 1.00350 D43 0.00391 -0.00006 -0.00024 -0.00351 -0.00380 0.00011 D44 -2.05851 -0.00028 -0.00049 -0.00671 -0.00731 -2.06581 D45 2.06996 0.00032 0.00030 0.00336 0.00371 2.07367 D46 -2.05921 -0.00038 -0.00051 -0.00866 -0.00926 -2.06847 D47 2.16156 -0.00061 -0.00077 -0.01186 -0.01277 2.14880 D48 0.00684 0.00000 0.00003 -0.00179 -0.00175 0.00509 D49 2.06808 0.00026 0.00033 0.00227 0.00265 2.07073 D50 0.00567 0.00004 0.00008 -0.00093 -0.00086 0.00481 D51 -2.14905 0.00064 0.00087 0.00914 0.01016 -2.13889 Item Value Threshold Converged? Maximum Force 0.040760 0.000450 NO RMS Force 0.007443 0.000300 NO Maximum Displacement 0.190207 0.001800 NO RMS Displacement 0.052754 0.001200 NO Predicted change in Energy=-7.119666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.984183 2.292478 0.021585 2 6 0 2.675478 1.120187 -0.517279 3 7 0 1.333762 1.076644 -0.715416 4 7 0 0.787520 2.217919 -0.297937 5 7 0 1.798753 2.928614 0.142236 6 6 0 0.514260 0.004941 -1.281084 7 6 0 -0.013329 -1.363896 0.728312 8 7 0 -0.416756 -0.540756 -0.329633 9 6 0 -1.796640 -0.296163 -0.375824 10 6 0 -1.256925 -1.738611 1.516455 11 6 0 -2.425611 -1.038424 0.792409 12 8 0 1.143968 -1.684263 0.923141 13 8 0 -2.337392 0.385385 -1.224222 14 1 0 3.355531 0.325866 -0.761296 15 1 0 -0.067581 0.386649 -2.114098 16 1 0 1.212123 -0.754940 -1.612010 17 1 0 -1.345088 -2.823041 1.528580 18 1 0 -1.127426 -1.410618 2.545735 19 1 0 -2.946883 -0.314947 1.415973 20 1 0 -3.170048 -1.730123 0.403871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.326627 0.000000 3 N 2.178373 1.356965 0.000000 4 N 2.221032 2.194883 1.332358 0.000000 5 N 1.350729 2.115186 2.093222 1.312034 0.000000 6 C 3.609749 2.549124 1.462912 2.436908 3.496231 7 C 4.780545 3.866762 3.139305 3.811028 4.696037 8 N 4.440378 3.515090 2.414358 3.010244 4.143389 9 C 5.451171 4.693176 3.435017 3.606183 4.857410 10 C 6.039148 5.269971 4.429286 4.808940 5.745315 11 C 6.399605 5.691748 4.569457 4.702853 5.831412 12 O 4.473663 3.505035 3.216131 4.104279 4.724107 13 O 5.788626 5.115522 3.770159 3.739152 5.044097 14 H 2.149038 1.073761 2.157156 3.223235 3.164526 15 H 4.184087 3.257649 2.096704 2.717202 3.877607 16 H 3.885303 2.618386 2.042884 3.277951 4.121903 17 H 6.868927 5.991623 5.236344 5.770221 6.699793 18 H 6.081906 5.499919 4.783203 4.991970 5.759190 19 H 6.627256 6.116209 4.980288 4.826868 5.887627 20 H 7.362202 6.568330 5.423565 5.633996 6.816251 6 7 8 9 10 6 C 0.000000 7 C 2.487918 0.000000 8 N 1.438693 1.399843 0.000000 9 C 2.500084 2.353586 1.402155 0.000000 10 C 3.742098 1.519248 2.355585 2.439809 0.000000 11 C 3.745774 2.434983 2.354177 1.520304 1.542832 12 O 2.847551 1.216523 2.304975 3.501615 2.473715 13 O 2.877480 3.503376 2.312330 1.215196 3.631815 14 H 2.906199 4.052584 3.894550 5.203881 5.543011 15 H 1.085427 3.338659 2.041157 2.545089 4.371749 16 H 1.083486 2.711027 2.084134 3.285010 4.105009 17 H 4.398735 2.131459 3.086030 3.196211 1.088075 18 H 4.398123 2.132234 3.086981 3.197712 1.088010 19 H 4.399541 3.190441 3.082154 2.129307 2.211984 20 H 4.407227 3.194411 3.087594 2.133170 2.213132 11 12 13 14 15 11 C 0.000000 12 O 3.629888 0.000000 13 O 2.470185 4.584155 0.000000 14 H 6.139779 3.430591 5.712024 0.000000 15 H 4.004862 3.870574 2.438017 3.681231 0.000000 16 H 4.369748 2.700976 3.748304 2.546773 1.786885 17 H 2.212314 2.803350 4.342417 6.103685 5.020283 18 H 2.213134 2.804804 4.347668 5.835129 5.105633 19 H 1.088107 4.342001 2.798674 6.698624 4.609124 20 H 1.087933 4.345397 2.796315 6.940309 4.521747 16 17 18 19 20 16 H 0.000000 17 H 4.547491 0.000000 18 H 4.815625 1.754115 0.000000 19 H 5.163294 2.978081 2.405677 0.000000 20 H 4.921197 2.406225 2.976906 1.754104 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 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 7 0 3.436079 0.379798 -0.462380 2 6 0 2.557828 0.674757 0.487151 3 7 0 1.522025 -0.197775 0.402557 4 7 0 1.737516 -1.044260 -0.603527 5 7 0 2.890943 -0.674222 -1.107622 6 6 0 0.314114 -0.285501 1.223145 7 6 0 -1.238611 1.250041 0.031133 8 7 0 -0.885608 -0.031179 0.470932 9 6 0 -1.796792 -1.034938 0.112811 10 6 0 -2.550666 1.128897 -0.725139 11 6 0 -2.916121 -0.369065 -0.671434 12 8 0 -0.568759 2.241343 0.251473 13 8 0 -1.668733 -2.206030 0.410877 14 1 0 2.633025 1.466195 1.208909 15 1 0 0.223763 -1.283508 1.640242 16 1 0 0.437371 0.452229 2.007049 17 1 0 -3.287223 1.769781 -0.244869 18 1 0 -2.403999 1.502080 -1.736569 19 1 0 -2.969134 -0.834795 -1.653402 20 1 0 -3.859073 -0.566170 -0.165878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5375610 0.5854261 0.4905350 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.5692600227 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 3.436079 0.379798 -0.462380 2 C 2 1.926 1.100 2.557828 0.674757 0.487151 3 N 3 1.830 1.100 1.522025 -0.197775 0.402557 4 N 4 1.830 1.100 1.737516 -1.044260 -0.603527 5 N 5 1.830 1.100 2.890943 -0.674222 -1.107622 6 C 6 1.926 1.100 0.314114 -0.285501 1.223145 7 C 7 1.926 1.100 -1.238611 1.250041 0.031133 8 N 8 1.830 1.100 -0.885608 -0.031179 0.470932 9 C 9 1.926 1.100 -1.796792 -1.034938 0.112811 10 C 10 1.926 1.100 -2.550666 1.128897 -0.725139 11 C 11 1.926 1.100 -2.916121 -0.369065 -0.671434 12 O 12 1.750 1.100 -0.568759 2.241343 0.251473 13 O 13 1.750 1.100 -1.668733 -2.206030 0.410877 14 H 14 1.443 1.100 2.633025 1.466195 1.208909 15 H 15 1.443 1.100 0.223763 -1.283508 1.640242 16 H 16 1.443 1.100 0.437371 0.452229 2.007049 17 H 17 1.443 1.100 -3.287223 1.769781 -0.244869 18 H 18 1.443 1.100 -2.403999 1.502080 -1.736569 19 H 19 1.443 1.100 -2.969134 -0.834795 -1.653402 20 H 20 1.443 1.100 -3.859073 -0.566170 -0.165878 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=359759951. Error on total polarization charges = 0.00545 SCF Done: E(RB3LYP) = -657.061170644 A.U. after 12 cycles Convg = 0.4426D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 7 -0.011232190 -0.013281984 -0.006764867 2 6 -0.005666935 0.004459609 0.001821489 3 7 0.007118023 -0.013372256 -0.004458807 4 7 0.020620364 0.012076827 0.007437532 5 7 -0.015234197 0.017179350 0.004895828 6 6 0.001102355 -0.000826804 0.000316580 7 6 0.000210778 -0.000415480 -0.000315383 8 7 0.003579076 0.000703689 0.001917026 9 6 0.000106739 0.000199000 -0.000615784 10 6 -0.000424178 0.002695228 -0.004041177 11 6 0.004814692 -0.000166138 -0.000585940 12 8 -0.003072919 0.000726022 -0.000355577 13 8 0.001147321 -0.001486599 0.002300511 14 1 0.001304212 -0.003521493 -0.001336474 15 1 0.000074756 0.002480687 -0.002793951 16 1 0.000365827 -0.004693140 -0.002297886 17 1 -0.000855677 -0.003276867 0.000100713 18 1 -0.000155260 0.001089616 0.003198869 19 1 -0.001606032 0.001872706 0.002408399 20 1 -0.002196753 -0.002441972 -0.000831102 ------------------------------------------------------------------- Cartesian Forces: Max 0.020620364 RMS 0.005802470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019666262 RMS 0.003919535 Search for a local minimum. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.88D-03 DEPred=-7.12D-03 R= 8.26D-01 SS= 1.41D+00 RLast= 3.03D-01 DXNew= 8.4853D-01 9.0787D-01 Trust test= 8.26D-01 RLast= 3.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00383 0.00781 0.00868 0.00961 0.01104 Eigenvalues --- 0.01286 0.01771 0.02053 0.03298 0.03467 Eigenvalues --- 0.03486 0.03953 0.04003 0.05229 0.05255 Eigenvalues --- 0.05562 0.06595 0.08514 0.08563 0.08633 Eigenvalues --- 0.09910 0.10797 0.13386 0.15960 0.20657 Eigenvalues --- 0.22667 0.22703 0.24556 0.24975 0.24999 Eigenvalues --- 0.25000 0.25276 0.27144 0.29453 0.30386 Eigenvalues --- 0.32094 0.32161 0.32164 0.32166 0.32173 Eigenvalues --- 0.32246 0.33913 0.35595 0.36369 0.37973 Eigenvalues --- 0.46525 0.49199 0.62467 0.66931 0.71438 Eigenvalues --- 0.80822 0.87826 1.01183 1.01827 RFO step: Lambda=-2.72769122D-03 EMin= 3.83341178D-03 Quartic linear search produced a step of -0.21480. Iteration 1 RMS(Cart)= 0.03611108 RMS(Int)= 0.00064612 Iteration 2 RMS(Cart)= 0.00084013 RMS(Int)= 0.00003836 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00003835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50696 -0.00260 -0.00683 0.00587 -0.00102 2.50594 R2 2.55251 0.00483 -0.01396 0.02505 0.01112 2.56363 R3 2.56429 -0.01334 -0.01423 0.00655 -0.00774 2.55655 R4 2.02911 0.00373 0.00431 0.00265 0.00696 2.03607 R5 2.51779 0.01450 -0.01491 0.03468 0.01978 2.53758 R6 2.76450 0.00146 0.00225 -0.00044 0.00181 2.76631 R7 2.47939 -0.01154 -0.00769 -0.00037 -0.00800 2.47139 R8 2.71874 0.00131 0.00503 -0.00461 0.00043 2.71916 R9 2.05116 0.00298 0.00482 0.00083 0.00565 2.05681 R10 2.04749 0.00423 0.00515 0.00367 0.00882 2.05631 R11 2.64532 -0.00051 -0.00487 0.00619 0.00133 2.64665 R12 2.87096 0.00001 -0.00012 0.00022 0.00010 2.87106 R13 2.29890 -0.00317 -0.00077 -0.00162 -0.00239 2.29651 R14 2.64969 -0.00046 -0.00514 0.00665 0.00152 2.65121 R15 2.87296 -0.00005 -0.00019 0.00016 -0.00003 2.87292 R16 2.29639 -0.00295 -0.00055 -0.00177 -0.00232 2.29407 R17 2.91553 -0.00267 0.00344 -0.01334 -0.00992 2.90561 R18 2.05616 0.00333 0.00453 0.00217 0.00670 2.06286 R19 2.05604 0.00334 0.00454 0.00216 0.00670 2.06275 R20 2.05622 0.00340 0.00451 0.00236 0.00687 2.06309 R21 2.05589 0.00335 0.00454 0.00219 0.00673 2.06263 A1 1.82165 0.01537 0.01050 0.02686 0.03731 1.85895 A2 1.89415 -0.00343 -0.00655 -0.00050 -0.00715 1.88700 A3 2.21258 0.00313 0.00248 0.00839 0.01092 2.22351 A4 2.17645 0.00030 0.00407 -0.00790 -0.00377 2.17268 A5 1.90936 -0.00643 0.00033 -0.02177 -0.02148 1.88788 A6 2.25733 0.00174 -0.01723 0.03116 0.01395 2.27128 A7 2.11649 0.00469 0.01689 -0.00939 0.00753 2.12402 A8 1.82670 0.01416 0.00854 0.03411 0.04275 1.86945 A9 1.97289 -0.01967 -0.01283 -0.03868 -0.05140 1.92149 A10 1.96564 -0.00393 -0.00759 -0.00347 -0.01113 1.95450 A11 1.91709 -0.00175 -0.00180 -0.01402 -0.01586 1.90123 A12 1.84530 0.00448 0.01513 0.00704 0.02217 1.86747 A13 1.86924 0.00351 0.00905 0.00337 0.01232 1.88157 A14 1.93134 -0.00145 -0.00276 -0.00506 -0.00787 1.92346 A15 1.93638 -0.00104 -0.01244 0.01222 -0.00020 1.93619 A16 1.87674 0.00127 0.00346 -0.00043 0.00303 1.87977 A17 2.15323 -0.00041 0.00288 -0.00600 -0.00313 2.15010 A18 2.25322 -0.00086 -0.00634 0.00642 0.00009 2.25330 A19 2.13690 0.00193 0.00015 0.00662 0.00677 2.14367 A20 2.15184 0.00023 0.00182 -0.00165 0.00016 2.15200 A21 1.99445 -0.00216 -0.00201 -0.00495 -0.00694 1.98750 A22 1.87199 0.00134 0.00382 -0.00074 0.00308 1.87507 A23 2.16368 -0.00041 0.00277 -0.00583 -0.00305 2.16063 A24 2.24748 -0.00092 -0.00659 0.00659 0.00000 2.24748 A25 1.83865 -0.00019 -0.00242 0.00287 0.00045 1.83909 A26 1.89434 0.00040 0.00194 0.00156 0.00356 1.89790 A27 1.89546 0.00037 0.00185 0.00084 0.00275 1.89820 A28 1.97813 -0.00028 -0.00378 0.00179 -0.00199 1.97614 A29 1.97938 -0.00030 -0.00395 0.00169 -0.00227 1.97711 A30 1.87502 0.00007 0.00642 -0.00836 -0.00191 1.87311 A31 1.84295 -0.00026 -0.00285 0.00324 0.00038 1.84333 A32 1.89013 0.00046 0.00257 0.00099 0.00362 1.89375 A33 1.89555 0.00034 0.00195 0.00023 0.00224 1.89779 A34 1.97762 -0.00027 -0.00389 0.00219 -0.00171 1.97591 A35 1.97946 -0.00023 -0.00404 0.00208 -0.00195 1.97752 A36 1.87506 0.00003 0.00639 -0.00847 -0.00204 1.87302 D1 0.00656 -0.00009 -0.00058 -0.00230 -0.00293 0.00363 D2 -3.13286 -0.00004 -0.00059 -0.00131 -0.00188 -3.13474 D3 -0.00671 0.00023 0.00071 0.00427 0.00491 -0.00180 D4 -0.00455 0.00005 0.00033 0.00001 0.00036 -0.00419 D5 3.14071 0.00003 0.00152 -0.00120 0.00041 3.14111 D6 3.13493 0.00001 0.00034 -0.00094 -0.00063 3.13430 D7 -0.00300 -0.00002 0.00152 -0.00214 -0.00058 -0.00358 D8 0.00037 0.00008 0.00012 0.00249 0.00266 0.00303 D9 3.13865 0.00010 -0.00117 0.00368 0.00264 3.14129 D10 2.02251 -0.00113 0.00724 -0.04498 -0.03774 1.98477 D11 -2.17891 -0.00043 0.01252 -0.05250 -0.03993 -2.21885 D12 -0.08860 -0.00001 0.00539 -0.04136 -0.03601 -0.12461 D13 -1.11504 -0.00114 0.00867 -0.04630 -0.03764 -1.15268 D14 0.96672 -0.00044 0.01394 -0.05382 -0.03983 0.92689 D15 3.05703 -0.00002 0.00681 -0.04268 -0.03591 3.02112 D16 0.00398 -0.00023 -0.00052 -0.00430 -0.00475 -0.00077 D17 -1.27216 -0.00190 0.00534 -0.04343 -0.03810 -1.31027 D18 1.86684 -0.00172 0.00127 -0.03170 -0.03041 1.83643 D19 2.90165 0.00031 0.00634 -0.02617 -0.01985 2.88180 D20 -0.24253 0.00049 0.00226 -0.01444 -0.01216 -0.25469 D21 0.78901 0.00023 0.01758 -0.04020 -0.02265 0.76636 D22 -2.35518 0.00041 0.01350 -0.02848 -0.01496 -2.37013 D23 3.13811 0.00019 -0.00393 0.01152 0.00758 -3.13750 D24 -0.00111 0.00002 -0.00023 0.00076 0.00054 -0.00057 D25 -0.00468 0.00013 -0.00395 0.00839 0.00443 -0.00024 D26 3.13929 -0.00004 -0.00025 -0.00237 -0.00261 3.13669 D27 0.00056 -0.00005 -0.00040 -0.00120 -0.00161 -0.00105 D28 2.12445 -0.00027 -0.00519 0.00336 -0.00181 2.12263 D29 -2.12540 0.00022 0.00465 -0.00526 -0.00064 -2.12605 D30 -3.13975 0.00002 -0.00039 0.00218 0.00178 -3.13797 D31 -1.01586 -0.00021 -0.00518 0.00674 0.00158 -1.01428 D32 1.01747 0.00028 0.00466 -0.00189 0.00275 1.02022 D33 -3.13802 -0.00016 0.00454 -0.01084 -0.00629 3.13888 D34 0.01185 -0.00024 0.00361 -0.01408 -0.01043 0.00143 D35 0.00118 0.00001 0.00079 0.00003 0.00080 0.00198 D36 -3.13214 -0.00007 -0.00014 -0.00321 -0.00334 -3.13548 D37 -0.00073 -0.00004 -0.00098 -0.00079 -0.00176 -0.00249 D38 2.12275 -0.00027 -0.00581 0.00414 -0.00164 2.12110 D39 -2.12929 0.00020 0.00438 -0.00523 -0.00088 -2.13017 D40 3.13206 0.00005 0.00004 0.00257 0.00263 3.13469 D41 -1.02765 -0.00018 -0.00479 0.00750 0.00275 -1.02490 D42 1.00350 0.00029 0.00539 -0.00186 0.00351 1.00701 D43 0.00011 0.00005 0.00082 0.00120 0.00202 0.00213 D44 -2.06581 -0.00019 0.00157 -0.00329 -0.00170 -2.06751 D45 2.07367 0.00017 -0.00080 0.00473 0.00393 2.07759 D46 -2.06847 -0.00016 0.00199 -0.00352 -0.00151 -2.06998 D47 2.14880 -0.00040 0.00274 -0.00800 -0.00523 2.14357 D48 0.00509 -0.00005 0.00038 0.00002 0.00039 0.00549 D49 2.07073 0.00022 -0.00057 0.00499 0.00441 2.07514 D50 0.00481 -0.00003 0.00018 0.00051 0.00069 0.00551 D51 -2.13889 0.00033 -0.00218 0.00853 0.00632 -2.13258 Item Value Threshold Converged? Maximum Force 0.019666 0.000450 NO RMS Force 0.003920 0.000300 NO Maximum Displacement 0.157252 0.001800 NO RMS Displacement 0.036415 0.001200 NO Predicted change in Energy=-1.892003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.936555 2.314617 0.031968 2 6 0 2.662720 1.123604 -0.482826 3 7 0 1.333909 1.067833 -0.730626 4 7 0 0.789022 2.237119 -0.357729 5 7 0 1.759124 2.984959 0.100510 6 6 0 0.523676 -0.013384 -1.294016 7 6 0 -0.011668 -1.391767 0.713530 8 7 0 -0.404361 -0.547983 -0.333060 9 6 0 -1.781090 -0.279271 -0.359750 10 6 0 -1.255587 -1.752255 1.507875 11 6 0 -2.412899 -1.022410 0.806367 12 8 0 1.139282 -1.738365 0.892525 13 8 0 -2.315736 0.424288 -1.192143 14 1 0 3.353925 0.320490 -0.678082 15 1 0 -0.051974 0.376283 -2.131539 16 1 0 1.212514 -0.788860 -1.622982 17 1 0 -1.368838 -2.837982 1.508636 18 1 0 -1.113294 -1.439620 2.543978 19 1 0 -2.915819 -0.296468 1.448221 20 1 0 -3.177560 -1.697930 0.418644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.326088 0.000000 3 N 2.168985 1.352869 0.000000 4 N 2.183980 2.183188 1.342827 0.000000 5 N 1.356613 2.149746 2.132362 1.307802 0.000000 6 C 3.605525 2.554658 1.463870 2.451898 3.530028 7 C 4.784749 3.861438 3.153695 3.867495 4.761011 8 N 4.414685 3.496229 2.406346 3.030110 4.165373 9 C 5.397951 4.661615 3.414009 3.596901 4.837371 10 C 6.024268 5.252293 4.435005 4.855513 5.788813 11 C 6.352331 5.659444 4.557415 4.715077 5.827780 12 O 4.516349 3.521834 3.247652 4.182139 4.829211 13 O 5.714749 5.077125 3.734576 3.690816 4.983219 14 H 2.157524 1.077442 2.154471 3.217891 3.201404 15 H 4.167638 3.262867 2.088413 2.704882 3.881663 16 H 3.916982 2.657174 2.063575 3.307077 4.184605 17 H 6.875044 5.992791 5.251145 5.822056 6.758225 18 H 6.066775 5.476307 4.795743 5.055405 5.813623 19 H 6.563065 6.071708 4.966778 4.838013 5.868491 20 H 7.323418 6.548478 5.415129 5.641023 6.811865 6 7 8 9 10 6 C 0.000000 7 C 2.493346 0.000000 8 N 1.438919 1.400546 0.000000 9 C 2.501099 2.349560 1.402961 0.000000 10 C 3.747004 1.519299 2.358791 2.435951 0.000000 11 C 3.748762 2.431246 2.357456 1.520285 1.537582 12 O 2.852278 1.215259 2.302586 3.496530 2.472701 13 O 2.874752 3.498339 2.310127 1.213968 3.626479 14 H 2.915674 4.024378 3.872726 5.179713 5.506567 15 H 1.088419 3.349931 2.052552 2.561021 4.384596 16 H 1.088154 2.705810 2.082356 3.288936 4.101453 17 H 4.406226 2.136737 3.092920 3.194968 1.091618 18 H 4.409537 2.136916 3.094341 3.197499 1.091558 19 H 4.407962 3.189600 3.089279 2.134635 2.208901 20 H 4.412488 3.194302 3.094845 2.137433 2.209832 11 12 13 14 15 11 C 0.000000 12 O 3.624639 0.000000 13 O 2.469092 4.578216 0.000000 14 H 6.104362 3.407394 5.693865 0.000000 15 H 4.020149 3.877600 2.451406 3.703484 0.000000 16 H 4.370344 2.689739 3.755782 2.590200 1.793074 17 H 2.208970 2.807030 4.339727 6.087871 5.031551 18 H 2.209600 2.809029 4.344953 5.782361 5.126827 19 H 1.091741 4.339552 2.801983 6.649173 4.633453 20 H 1.091495 4.342963 2.800211 6.923664 4.535976 16 17 18 19 20 16 H 0.000000 17 H 4.546352 0.000000 18 H 4.816267 1.758594 0.000000 19 H 5.168933 2.975919 2.399287 0.000000 20 H 4.926195 2.399850 2.974049 1.758588 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 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 7 0 3.403642 0.396601 -0.502687 2 6 0 2.529941 0.748385 0.430804 3 7 0 1.520831 -0.152668 0.423499 4 7 0 1.778995 -1.062703 -0.529587 5 7 0 2.914923 -0.727409 -1.084197 6 6 0 0.314557 -0.225168 1.249672 7 6 0 -1.276860 1.244403 0.014954 8 7 0 -0.881116 -0.017260 0.476607 9 6 0 -1.758492 -1.052798 0.121401 10 6 0 -2.577841 1.069298 -0.749937 11 6 0 -2.891554 -0.434394 -0.681726 12 8 0 -0.644719 2.259826 0.229824 13 8 0 -1.592960 -2.214532 0.432355 14 1 0 2.584703 1.597634 1.091605 15 1 0 0.252852 -1.214840 1.698445 16 1 0 0.406084 0.543510 2.014417 17 1 0 -3.344978 1.690649 -0.284043 18 1 0 -2.437956 1.435034 -1.768842 19 1 0 -2.922047 -0.912513 -1.662730 20 1 0 -3.836654 -0.656109 -0.182736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5199647 0.5882469 0.4907063 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.0333401104 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 3.403642 0.396601 -0.502687 2 C 2 1.925 1.100 2.529941 0.748385 0.430804 3 N 3 1.830 1.100 1.520831 -0.152668 0.423499 4 N 4 1.830 1.100 1.778995 -1.062703 -0.529587 5 N 5 1.830 1.100 2.914923 -0.727409 -1.084197 6 C 6 1.925 1.100 0.314557 -0.225168 1.249672 7 C 7 1.925 1.100 -1.276860 1.244403 0.014954 8 N 8 1.830 1.100 -0.881116 -0.017260 0.476607 9 C 9 1.925 1.100 -1.758492 -1.052798 0.121401 10 C 10 1.925 1.100 -2.577841 1.069298 -0.749937 11 C 11 1.925 1.100 -2.891554 -0.434394 -0.681726 12 O 12 1.750 1.100 -0.644719 2.259826 0.229824 13 O 13 1.750 1.100 -1.592960 -2.214532 0.432355 14 H 14 1.443 1.100 2.584703 1.597634 1.091605 15 H 15 1.443 1.100 0.252852 -1.214840 1.698445 16 H 16 1.443 1.100 0.406084 0.543510 2.014417 17 H 17 1.443 1.100 -3.344978 1.690649 -0.284043 18 H 18 1.443 1.100 -2.437956 1.435034 -1.768842 19 H 19 1.443 1.100 -2.922047 -0.912513 -1.662730 20 H 20 1.443 1.100 -3.836654 -0.656109 -0.182736 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=359778043. Error on total polarization charges = 0.00548 SCF Done: E(RB3LYP) = -657.062687644 A.U. after 11 cycles Convg = 0.6019D-08 -V/T = 2.0092 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 7 0.005411427 -0.005935432 -0.001635132 2 6 -0.005122387 0.008441321 0.003383031 3 7 0.007923750 0.001771788 0.001896058 4 7 -0.001707367 0.010400993 0.002576884 5 7 -0.007463307 -0.014066431 -0.006334434 6 6 -0.000235024 0.000607965 0.000513468 7 6 0.000372256 -0.000140660 -0.001591348 8 7 -0.000334746 -0.000706630 0.002152871 9 6 0.000987607 0.000547556 -0.000285276 10 6 0.000733250 0.000572112 -0.000844746 11 6 0.000701790 0.000499615 -0.000797654 12 8 -0.000928621 0.000032546 0.000537015 13 8 -0.000247479 -0.000629360 0.000817534 14 1 0.000878912 -0.000338560 -0.000032955 15 1 -0.000007043 0.000289775 -0.000854542 16 1 0.000210158 -0.000624513 -0.000690275 17 1 -0.000088573 -0.000959283 -0.000047891 18 1 0.000073952 0.000314978 0.000953152 19 1 -0.000467286 0.000605765 0.000621858 20 1 -0.000691268 -0.000683546 -0.000337619 ------------------------------------------------------------------- Cartesian Forces: Max 0.014066431 RMS 0.003363721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010115133 RMS 0.001929527 Search for a local minimum. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.52D-03 DEPred=-1.89D-03 R= 8.02D-01 SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.4270D+00 4.4374D-01 Trust test= 8.02D-01 RLast= 1.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.00738 0.00861 0.00960 0.01103 Eigenvalues --- 0.01282 0.01767 0.02038 0.03306 0.03467 Eigenvalues --- 0.03488 0.03948 0.03997 0.05275 0.05300 Eigenvalues --- 0.05587 0.06660 0.08519 0.08560 0.08619 Eigenvalues --- 0.09819 0.10810 0.13098 0.15990 0.21791 Eigenvalues --- 0.22518 0.22678 0.24658 0.24960 0.24999 Eigenvalues --- 0.25001 0.25907 0.27196 0.29450 0.30387 Eigenvalues --- 0.32156 0.32161 0.32164 0.32167 0.32230 Eigenvalues --- 0.32471 0.34172 0.35942 0.36661 0.46351 Eigenvalues --- 0.49026 0.49345 0.58319 0.67414 0.71616 Eigenvalues --- 0.82175 0.90492 1.01184 1.01574 RFO step: Lambda=-6.99770144D-04 EMin= 3.83506401D-03 Quartic linear search produced a step of -0.15444. Iteration 1 RMS(Cart)= 0.03858575 RMS(Int)= 0.00090275 Iteration 2 RMS(Cart)= 0.00106677 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50594 -0.00943 0.00016 -0.00858 -0.00842 2.49752 R2 2.56363 0.00193 -0.00172 0.00700 0.00528 2.56891 R3 2.55655 -0.00308 0.00120 -0.00442 -0.00323 2.55332 R4 2.03607 0.00082 -0.00107 0.00404 0.00297 2.03904 R5 2.53758 0.00118 -0.00306 0.00971 0.00665 2.54422 R6 2.76631 0.00009 -0.00028 0.00115 0.00087 2.76718 R7 2.47139 -0.01012 0.00124 -0.01158 -0.01035 2.46104 R8 2.71916 0.00093 -0.00007 0.00208 0.00201 2.72117 R9 2.05681 0.00077 -0.00087 0.00327 0.00240 2.05921 R10 2.05631 0.00078 -0.00136 0.00426 0.00290 2.05921 R11 2.64665 -0.00068 -0.00021 -0.00031 -0.00052 2.64613 R12 2.87106 -0.00043 -0.00002 -0.00112 -0.00113 2.86993 R13 2.29651 -0.00081 0.00037 -0.00115 -0.00078 2.29573 R14 2.65121 -0.00040 -0.00024 0.00024 0.00001 2.65122 R15 2.87292 -0.00042 0.00001 -0.00106 -0.00106 2.87187 R16 2.29407 -0.00082 0.00036 -0.00115 -0.00079 2.29328 R17 2.90561 0.00017 0.00153 -0.00235 -0.00081 2.90479 R18 2.06286 0.00096 -0.00103 0.00415 0.00311 2.06597 R19 2.06275 0.00101 -0.00104 0.00426 0.00323 2.06597 R20 2.06309 0.00099 -0.00106 0.00426 0.00320 2.06629 R21 2.06263 0.00102 -0.00104 0.00431 0.00327 2.06589 A1 1.85895 -0.00525 -0.00576 -0.00100 -0.00676 1.85220 A2 1.88700 0.00160 0.00110 -0.00081 0.00030 1.88730 A3 2.22351 -0.00126 -0.00169 0.00071 -0.00098 2.22253 A4 2.17268 -0.00034 0.00058 0.00009 0.00067 2.17335 A5 1.88788 0.00304 0.00332 0.00403 0.00734 1.89522 A6 2.27128 -0.00098 -0.00215 0.00111 -0.00104 2.27024 A7 2.12402 -0.00206 -0.00116 -0.00513 -0.00630 2.11772 A8 1.86945 -0.00785 -0.00660 -0.00736 -0.01397 1.85548 A9 1.92149 0.00846 0.00794 0.00515 0.01308 1.93457 A10 1.95450 -0.00058 0.00172 -0.00449 -0.00276 1.95174 A11 1.90123 -0.00039 0.00245 -0.00723 -0.00478 1.89645 A12 1.86747 0.00074 -0.00342 0.01009 0.00666 1.87413 A13 1.88157 0.00097 -0.00190 0.00940 0.00752 1.88908 A14 1.92346 -0.00041 0.00122 -0.00561 -0.00440 1.91907 A15 1.93619 -0.00037 0.00003 -0.00249 -0.00246 1.93373 A16 1.87977 0.00010 -0.00047 0.00067 0.00020 1.87997 A17 2.15010 0.00072 0.00048 0.00167 0.00214 2.15224 A18 2.25330 -0.00082 -0.00001 -0.00231 -0.00233 2.25097 A19 2.14367 -0.00020 -0.00105 0.00123 0.00018 2.14385 A20 2.15200 0.00017 -0.00002 0.00047 0.00043 2.15243 A21 1.98750 0.00003 0.00107 -0.00174 -0.00068 1.98683 A22 1.87507 0.00015 -0.00048 0.00095 0.00047 1.87554 A23 2.16063 0.00071 0.00047 0.00157 0.00204 2.16267 A24 2.24748 -0.00086 0.00000 -0.00252 -0.00252 2.24495 A25 1.83909 -0.00004 -0.00007 0.00040 0.00033 1.83942 A26 1.89790 -0.00003 -0.00055 0.00042 -0.00013 1.89776 A27 1.89820 0.00007 -0.00042 0.00122 0.00080 1.89900 A28 1.97614 0.00002 0.00031 -0.00049 -0.00019 1.97596 A29 1.97711 -0.00003 0.00035 -0.00056 -0.00020 1.97691 A30 1.87311 0.00002 0.00030 -0.00083 -0.00053 1.87258 A31 1.84333 -0.00024 -0.00006 -0.00027 -0.00033 1.84300 A32 1.89375 0.00012 -0.00056 0.00160 0.00104 1.89479 A33 1.89779 0.00012 -0.00035 0.00090 0.00056 1.89835 A34 1.97591 0.00004 0.00026 -0.00030 -0.00003 1.97588 A35 1.97752 0.00001 0.00030 -0.00072 -0.00042 1.97709 A36 1.87302 -0.00002 0.00031 -0.00100 -0.00069 1.87234 D1 0.00363 0.00005 0.00045 0.00034 0.00079 0.00442 D2 -3.13474 0.00003 0.00029 0.00056 0.00085 -3.13390 D3 -0.00180 -0.00017 -0.00076 -0.00248 -0.00326 -0.00506 D4 -0.00419 0.00005 -0.00006 0.00182 0.00177 -0.00242 D5 3.14111 0.00005 -0.00006 0.00118 0.00112 -3.14095 D6 3.13430 0.00007 0.00010 0.00162 0.00171 3.13602 D7 -0.00358 0.00006 0.00009 0.00098 0.00107 -0.00251 D8 0.00303 -0.00017 -0.00041 -0.00333 -0.00374 -0.00071 D9 3.14129 -0.00017 -0.00041 -0.00274 -0.00315 3.13814 D10 1.98477 -0.00082 0.00583 -0.06629 -0.06046 1.92431 D11 -2.21885 -0.00023 0.00617 -0.06210 -0.05594 -2.27479 D12 -0.12461 -0.00046 0.00556 -0.06328 -0.05772 -0.18233 D13 -1.15268 -0.00083 0.00581 -0.06702 -0.06120 -1.21389 D14 0.92689 -0.00024 0.00615 -0.06283 -0.05669 0.87020 D15 3.02112 -0.00047 0.00555 -0.06401 -0.05846 2.96266 D16 -0.00077 0.00021 0.00073 0.00361 0.00433 0.00355 D17 -1.31027 -0.00052 0.00588 -0.04473 -0.03884 -1.34911 D18 1.83643 -0.00040 0.00470 -0.03489 -0.03020 1.80623 D19 2.88180 -0.00032 0.00307 -0.03921 -0.03615 2.84565 D20 -0.25469 -0.00019 0.00188 -0.02937 -0.02750 -0.28219 D21 0.76636 -0.00023 0.00350 -0.03868 -0.03518 0.73118 D22 -2.37013 -0.00011 0.00231 -0.02885 -0.02654 -2.39667 D23 -3.13750 0.00007 -0.00117 0.00567 0.00450 -3.13300 D24 -0.00057 -0.00004 -0.00008 -0.00331 -0.00339 -0.00397 D25 -0.00024 0.00016 -0.00068 0.01100 0.01032 0.01008 D26 3.13669 0.00005 0.00040 0.00201 0.00243 3.13912 D27 -0.00105 0.00004 0.00025 0.00328 0.00353 0.00248 D28 2.12263 0.00003 0.00028 0.00314 0.00342 2.12606 D29 -2.12605 0.00007 0.00010 0.00306 0.00316 -2.12289 D30 -3.13797 -0.00006 -0.00028 -0.00248 -0.00274 -3.14071 D31 -1.01428 -0.00007 -0.00024 -0.00261 -0.00285 -1.01713 D32 1.02022 -0.00003 -0.00042 -0.00270 -0.00312 1.01710 D33 3.13888 -0.00010 0.00097 -0.00717 -0.00620 3.13269 D34 0.00143 -0.00005 0.00161 -0.00604 -0.00443 -0.00300 D35 0.00198 0.00002 -0.00012 0.00187 0.00174 0.00372 D36 -3.13548 0.00007 0.00052 0.00299 0.00351 -3.13197 D37 -0.00249 0.00001 0.00027 0.00035 0.00062 -0.00187 D38 2.12110 -0.00002 0.00025 0.00070 0.00095 2.12206 D39 -2.13017 0.00008 0.00014 0.00087 0.00101 -2.12916 D40 3.13469 -0.00004 -0.00041 -0.00083 -0.00124 3.13345 D41 -1.02490 -0.00007 -0.00042 -0.00049 -0.00091 -1.02581 D42 1.00701 0.00003 -0.00054 -0.00031 -0.00085 1.00616 D43 0.00213 -0.00003 -0.00031 -0.00217 -0.00249 -0.00036 D44 -2.06751 -0.00004 0.00026 -0.00379 -0.00353 -2.07104 D45 2.07759 -0.00004 -0.00061 -0.00165 -0.00225 2.07534 D46 -2.06998 0.00002 0.00023 -0.00267 -0.00243 -2.07241 D47 2.14357 0.00001 0.00081 -0.00428 -0.00347 2.14009 D48 0.00549 0.00001 -0.00006 -0.00214 -0.00220 0.00329 D49 2.07514 0.00001 -0.00068 -0.00073 -0.00141 2.07373 D50 0.00551 0.00000 -0.00011 -0.00235 -0.00245 0.00305 D51 -2.13258 0.00000 -0.00098 -0.00020 -0.00118 -2.13375 Item Value Threshold Converged? Maximum Force 0.010115 0.000450 NO RMS Force 0.001930 0.000300 NO Maximum Displacement 0.212511 0.001800 NO RMS Displacement 0.038736 0.001200 NO Predicted change in Energy=-4.121632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.914132 2.322647 0.043288 2 6 0 2.644022 1.120547 -0.434947 3 7 0 1.329001 1.075877 -0.742127 4 7 0 0.778356 2.268236 -0.445965 5 7 0 1.740087 3.007750 0.027585 6 6 0 0.527540 -0.015823 -1.299003 7 6 0 -0.008079 -1.414555 0.695370 8 7 0 -0.398167 -0.547351 -0.332518 9 6 0 -1.771309 -0.259748 -0.341155 10 6 0 -1.248335 -1.767871 1.497483 11 6 0 -2.402117 -1.012278 0.818735 12 8 0 1.138730 -1.779488 0.861230 13 8 0 -2.306758 0.462094 -1.156594 14 1 0 3.330804 0.298645 -0.565626 15 1 0 -0.044108 0.367230 -2.143935 16 1 0 1.217888 -0.795235 -1.620497 17 1 0 -1.377467 -2.853406 1.484471 18 1 0 -1.091213 -1.471779 2.538093 19 1 0 -2.890749 -0.289600 1.477954 20 1 0 -3.180357 -1.672991 0.427657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.321632 0.000000 3 N 2.164244 1.351161 0.000000 4 N 2.191772 2.190439 1.346344 0.000000 5 N 1.359409 2.143028 2.119807 1.302327 0.000000 6 C 3.600835 2.552926 1.464330 2.451022 3.517400 7 C 4.788654 3.839011 3.171188 3.934981 4.801958 8 N 4.398801 3.470921 2.405361 3.053622 4.164198 9 C 5.363760 4.627004 3.399499 3.592002 4.810656 10 C 6.014412 5.218016 4.443581 4.916770 5.822183 11 C 6.323413 5.619981 4.551695 4.740955 5.826182 12 O 4.544073 3.515137 3.280254 4.268805 4.896350 13 O 5.670896 5.046243 3.710426 3.644869 4.925403 14 H 2.154292 1.079013 2.154636 3.226236 3.197112 15 H 4.166387 3.273251 2.086307 2.678315 3.856319 16 H 3.920028 2.666386 2.070010 3.310222 4.177507 17 H 6.876508 5.970666 5.265166 5.882633 6.796676 18 H 6.055122 5.432412 4.807060 5.136887 5.863880 19 H 6.525238 6.023404 4.959796 4.868913 5.866917 20 H 7.297647 6.517003 5.409157 5.654016 6.802952 6 7 8 9 10 6 C 0.000000 7 C 2.494166 0.000000 8 N 1.439982 1.400273 0.000000 9 C 2.502334 2.348818 1.402964 0.000000 10 C 3.747497 1.518700 2.358253 2.434857 0.000000 11 C 3.749750 2.430733 2.357404 1.519726 1.537151 12 O 2.854938 1.214848 2.303312 3.496236 2.470431 13 O 2.877834 3.497929 2.311017 1.213549 3.624517 14 H 2.914622 3.958953 3.830832 5.137484 5.430968 15 H 1.089689 3.352270 2.059867 2.574168 4.389618 16 H 1.089689 2.692544 2.081339 3.295263 4.092685 17 H 4.407795 2.137333 3.094894 3.196105 1.093267 18 H 4.411743 2.138242 3.094396 3.197127 1.093265 19 H 4.412611 3.191825 3.091473 2.136163 2.209794 20 H 4.413168 3.194026 3.096047 2.138631 2.210483 11 12 13 14 15 11 C 0.000000 12 O 3.623260 0.000000 13 O 2.466737 4.579049 0.000000 14 H 6.041635 3.340620 5.670808 0.000000 15 H 4.029971 3.877953 2.470512 3.726364 0.000000 16 H 4.370514 2.670953 3.770837 2.602641 1.793863 17 H 2.209721 2.805882 4.339511 6.025457 5.031469 18 H 2.210386 2.806991 4.343746 5.685218 5.138071 19 H 1.093432 4.340140 2.801237 6.574950 4.653265 20 H 1.093224 4.342100 2.798502 6.875258 4.540005 16 17 18 19 20 16 H 0.000000 17 H 4.540128 0.000000 18 H 4.804532 1.760953 0.000000 19 H 5.170779 2.977107 2.399953 0.000000 20 H 4.930512 2.400135 2.976399 1.760899 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 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 7 0 3.380389 0.430607 -0.539976 2 6 0 2.492685 0.813446 0.361207 3 7 0 1.524907 -0.127329 0.424308 4 7 0 1.818500 -1.104634 -0.453940 5 7 0 2.933995 -0.756668 -1.028959 6 6 0 0.320208 -0.186312 1.254661 7 6 0 -1.306707 1.240180 0.014043 8 7 0 -0.877102 -0.010605 0.474198 9 6 0 -1.727420 -1.068293 0.118437 10 6 0 -2.600183 1.030775 -0.753758 11 6 0 -2.875439 -0.479965 -0.684987 12 8 0 -0.702423 2.272595 0.225742 13 8 0 -1.535344 -2.225447 0.429566 14 1 0 2.509483 1.714280 0.954910 15 1 0 0.274551 -1.163957 1.733770 16 1 0 0.398669 0.605878 1.998772 17 1 0 -3.385475 1.633440 -0.289706 18 1 0 -2.467838 1.399638 -1.774372 19 1 0 -2.894548 -0.959652 -1.667397 20 1 0 -3.816391 -0.725393 -0.185474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5102435 0.5921133 0.4897049 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.1106548440 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 3.380389 0.430607 -0.539976 2 C 2 1.925 1.100 2.492685 0.813446 0.361207 3 N 3 1.830 1.100 1.524907 -0.127329 0.424308 4 N 4 1.830 1.100 1.818500 -1.104634 -0.453940 5 N 5 1.830 1.100 2.933995 -0.756668 -1.028959 6 C 6 1.925 1.100 0.320208 -0.186312 1.254661 7 C 7 1.925 1.100 -1.306707 1.240180 0.014043 8 N 8 1.830 1.100 -0.877102 -0.010605 0.474198 9 C 9 1.925 1.100 -1.727420 -1.068293 0.118437 10 C 10 1.925 1.100 -2.600183 1.030775 -0.753758 11 C 11 1.925 1.100 -2.875439 -0.479965 -0.684987 12 O 12 1.750 1.100 -0.702423 2.272595 0.225742 13 O 13 1.750 1.100 -1.535344 -2.225447 0.429566 14 H 14 1.443 1.100 2.509483 1.714280 0.954910 15 H 15 1.443 1.100 0.274551 -1.163957 1.733770 16 H 16 1.443 1.100 0.398669 0.605878 1.998772 17 H 17 1.443 1.100 -3.385475 1.633440 -0.289706 18 H 18 1.443 1.100 -2.467838 1.399638 -1.774372 19 H 19 1.443 1.100 -2.894548 -0.959652 -1.667397 20 H 20 1.443 1.100 -3.816391 -0.725393 -0.185474 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=359793411. Error on total polarization charges = 0.00548 SCF Done: E(RB3LYP) = -657.063256182 A.U. after 11 cycles Convg = 0.5455D-08 -V/T = 2.0092 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 7 0.002685471 -0.002430384 -0.000014287 2 6 -0.004703884 0.004811983 0.001512346 3 7 0.002959467 -0.002542488 -0.001362059 4 7 0.003898315 0.004936914 0.002273221 5 7 -0.004662214 -0.005050681 -0.003030652 6 6 0.000411316 0.000386060 0.000249096 7 6 -0.000071216 0.000719145 -0.000788609 8 7 -0.000832589 -0.000770533 0.000888878 9 6 0.000721608 -0.000099252 -0.000021419 10 6 0.000387255 -0.000520246 0.000241565 11 6 -0.000564211 0.000429560 -0.000153335 12 8 -0.000031028 -0.000238896 0.000142234 13 8 -0.000119001 -0.000094304 0.000178169 14 1 -0.000116418 0.000280775 0.000027463 15 1 -0.000012401 -0.000242535 0.000243872 16 1 -0.000181944 0.000364004 -0.000155682 17 1 0.000031713 0.000090456 0.000005025 18 1 0.000062345 -0.000002655 -0.000133758 19 1 0.000045653 -0.000096031 -0.000069512 20 1 0.000091764 0.000069107 -0.000032555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005050681 RMS 0.001754362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005677365 RMS 0.000839474 Search for a local minimum. Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.69D-04 DEPred=-4.12D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.4270D+00 5.0507D-01 Trust test= 1.38D+00 RLast= 1.68D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.00404 0.00870 0.00964 0.01110 Eigenvalues --- 0.01283 0.01763 0.02054 0.03321 0.03466 Eigenvalues --- 0.03488 0.03946 0.03999 0.05278 0.05323 Eigenvalues --- 0.05601 0.06655 0.08519 0.08562 0.08615 Eigenvalues --- 0.09807 0.10811 0.13108 0.15991 0.21802 Eigenvalues --- 0.22675 0.22781 0.24695 0.24906 0.25000 Eigenvalues --- 0.25118 0.27160 0.27908 0.29449 0.30406 Eigenvalues --- 0.32154 0.32161 0.32164 0.32167 0.32238 Eigenvalues --- 0.33583 0.35496 0.36316 0.36582 0.46510 Eigenvalues --- 0.49073 0.49179 0.58777 0.67275 0.70476 Eigenvalues --- 0.72425 0.86958 1.01179 1.01723 RFO step: Lambda=-3.65933799D-04 EMin= 3.83542058D-03 Quartic linear search produced a step of 0.55348. Iteration 1 RMS(Cart)= 0.06306431 RMS(Int)= 0.00272239 Iteration 2 RMS(Cart)= 0.00328922 RMS(Int)= 0.00001219 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00001123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49752 -0.00320 -0.00466 -0.00413 -0.00878 2.48875 R2 2.56891 0.00040 0.00292 0.00510 0.00803 2.57694 R3 2.55332 -0.00294 -0.00179 -0.00460 -0.00638 2.54694 R4 2.03904 -0.00029 0.00164 -0.00108 0.00057 2.03960 R5 2.54422 0.00076 0.00368 0.00757 0.01125 2.55547 R6 2.76718 -0.00019 0.00048 -0.00055 -0.00007 2.76711 R7 2.46104 -0.00568 -0.00573 -0.01024 -0.01598 2.44507 R8 2.72117 0.00055 0.00111 0.00174 0.00285 2.72403 R9 2.05921 -0.00027 0.00133 -0.00154 -0.00021 2.05900 R10 2.05921 -0.00033 0.00161 -0.00151 0.00009 2.05931 R11 2.64613 -0.00064 -0.00029 -0.00111 -0.00139 2.64474 R12 2.86993 -0.00013 -0.00063 -0.00056 -0.00118 2.86875 R13 2.29573 0.00006 -0.00043 0.00010 -0.00033 2.29540 R14 2.65122 -0.00046 0.00000 -0.00049 -0.00048 2.65074 R15 2.87187 -0.00010 -0.00059 -0.00035 -0.00094 2.87093 R16 2.29328 -0.00013 -0.00044 -0.00023 -0.00067 2.29261 R17 2.90479 0.00039 -0.00045 0.00105 0.00059 2.90538 R18 2.06597 -0.00009 0.00172 -0.00048 0.00124 2.06722 R19 2.06597 -0.00012 0.00179 -0.00061 0.00117 2.06714 R20 2.06629 -0.00013 0.00177 -0.00063 0.00114 2.06743 R21 2.06589 -0.00010 0.00181 -0.00051 0.00130 2.06719 A1 1.85220 -0.00244 -0.00374 -0.00669 -0.01041 1.84179 A2 1.88730 0.00223 0.00017 0.01194 0.01213 1.89942 A3 2.22253 -0.00120 -0.00054 -0.00528 -0.00583 2.21670 A4 2.17335 -0.00103 0.00037 -0.00667 -0.00631 2.16705 A5 1.89522 -0.00132 0.00406 -0.01219 -0.00814 1.88708 A6 2.27024 0.00058 -0.00058 0.00787 0.00728 2.27752 A7 2.11772 0.00074 -0.00348 0.00429 0.00079 2.11851 A8 1.85548 -0.00042 -0.00773 0.00704 -0.00071 1.85476 A9 1.93457 0.00195 0.00724 -0.00008 0.00714 1.94171 A10 1.95174 0.00052 -0.00153 0.00441 0.00288 1.95462 A11 1.89645 -0.00011 -0.00264 -0.00042 -0.00307 1.89338 A12 1.87413 -0.00009 0.00369 -0.00054 0.00315 1.87728 A13 1.88908 0.00004 0.00416 0.00262 0.00678 1.89587 A14 1.91907 -0.00032 -0.00243 -0.00522 -0.00764 1.91142 A15 1.93373 -0.00004 -0.00136 -0.00085 -0.00219 1.93153 A16 1.87997 0.00010 0.00011 0.00015 0.00025 1.88022 A17 2.15224 0.00024 0.00119 0.00095 0.00211 2.15435 A18 2.25097 -0.00033 -0.00129 -0.00107 -0.00239 2.24858 A19 2.14385 -0.00055 0.00010 -0.00268 -0.00261 2.14124 A20 2.15243 0.00036 0.00024 0.00216 0.00237 2.15481 A21 1.98683 0.00019 -0.00037 0.00046 0.00008 1.98690 A22 1.87554 0.00006 0.00026 -0.00006 0.00021 1.87575 A23 2.16267 0.00020 0.00113 0.00069 0.00182 2.16449 A24 2.24495 -0.00026 -0.00140 -0.00062 -0.00202 2.24293 A25 1.83942 -0.00016 0.00018 -0.00023 -0.00005 1.83938 A26 1.89776 0.00005 -0.00007 0.00049 0.00041 1.89818 A27 1.89900 -0.00001 0.00044 -0.00156 -0.00112 1.89788 A28 1.97596 0.00006 -0.00010 0.00114 0.00104 1.97699 A29 1.97691 0.00008 -0.00011 0.00082 0.00070 1.97761 A30 1.87258 -0.00002 -0.00029 -0.00074 -0.00104 1.87154 A31 1.84300 -0.00019 -0.00018 -0.00031 -0.00050 1.84251 A32 1.89479 0.00009 0.00058 0.00115 0.00173 1.89652 A33 1.89835 0.00002 0.00031 -0.00147 -0.00116 1.89719 A34 1.97588 0.00006 -0.00002 0.00116 0.00115 1.97703 A35 1.97709 0.00005 -0.00023 0.00016 -0.00008 1.97702 A36 1.87234 -0.00002 -0.00038 -0.00073 -0.00111 1.87123 D1 0.00442 -0.00006 0.00044 -0.00252 -0.00207 0.00235 D2 -3.13390 -0.00003 0.00047 -0.00058 -0.00010 -3.13399 D3 -0.00506 0.00011 -0.00180 0.00675 0.00494 -0.00012 D4 -0.00242 -0.00001 0.00098 -0.00230 -0.00129 -0.00371 D5 -3.14095 0.00012 0.00062 0.00844 0.00907 -3.13188 D6 3.13602 -0.00004 0.00095 -0.00417 -0.00320 3.13282 D7 -0.00251 0.00009 0.00059 0.00657 0.00716 0.00464 D8 -0.00071 0.00008 -0.00207 0.00633 0.00424 0.00353 D9 3.13814 -0.00005 -0.00174 -0.00328 -0.00497 3.13317 D10 1.92431 -0.00066 -0.03346 -0.08385 -0.11732 1.80699 D11 -2.27479 -0.00036 -0.03096 -0.07816 -0.10914 -2.38393 D12 -0.18233 -0.00051 -0.03195 -0.07971 -0.11167 -0.29400 D13 -1.21389 -0.00050 -0.03387 -0.07192 -0.10578 -1.31967 D14 0.87020 -0.00020 -0.03138 -0.06623 -0.09760 0.77260 D15 2.96266 -0.00036 -0.03236 -0.06778 -0.10013 2.86253 D16 0.00355 -0.00011 0.00240 -0.00806 -0.00567 -0.00212 D17 -1.34911 -0.00010 -0.02150 -0.02258 -0.04407 -1.39318 D18 1.80623 -0.00004 -0.01671 -0.01623 -0.03293 1.77330 D19 2.84565 -0.00031 -0.02001 -0.02644 -0.04646 2.79919 D20 -0.28219 -0.00025 -0.01522 -0.02009 -0.03532 -0.31751 D21 0.73118 -0.00010 -0.01947 -0.02388 -0.04335 0.68782 D22 -2.39667 -0.00004 -0.01469 -0.01753 -0.03222 -2.42888 D23 -3.13300 0.00008 0.00249 0.00998 0.01245 -3.12055 D24 -0.00397 0.00003 -0.00188 0.00419 0.00231 -0.00165 D25 0.01008 -0.00001 0.00571 -0.00303 0.00266 0.01274 D26 3.13912 -0.00006 0.00134 -0.00881 -0.00748 3.13164 D27 0.00248 -0.00005 0.00195 -0.00675 -0.00480 -0.00232 D28 2.12606 -0.00005 0.00189 -0.00528 -0.00338 2.12268 D29 -2.12289 -0.00005 0.00175 -0.00676 -0.00501 -2.12790 D30 -3.14071 0.00004 -0.00152 0.00722 0.00569 -3.13502 D31 -1.01713 0.00005 -0.00158 0.00870 0.00711 -1.01002 D32 1.01710 0.00005 -0.00173 0.00722 0.00549 1.02259 D33 3.13269 -0.00005 -0.00343 -0.00556 -0.00901 3.12368 D34 -0.00300 -0.00006 -0.00245 -0.00683 -0.00929 -0.01230 D35 0.00372 0.00001 0.00097 0.00030 0.00126 0.00498 D36 -3.13197 0.00000 0.00194 -0.00097 0.00098 -3.13099 D37 -0.00187 -0.00004 0.00034 -0.00455 -0.00421 -0.00608 D38 2.12206 -0.00003 0.00053 -0.00273 -0.00220 2.11985 D39 -2.12916 0.00001 0.00056 -0.00377 -0.00321 -2.13237 D40 3.13345 -0.00003 -0.00069 -0.00320 -0.00389 3.12956 D41 -1.02581 -0.00002 -0.00050 -0.00138 -0.00189 -1.02769 D42 1.00616 0.00002 -0.00047 -0.00242 -0.00289 1.00327 D43 -0.00036 0.00005 -0.00138 0.00677 0.00540 0.00504 D44 -2.07104 0.00003 -0.00195 0.00492 0.00297 -2.06806 D45 2.07534 -0.00002 -0.00125 0.00487 0.00362 2.07896 D46 -2.07241 0.00006 -0.00135 0.00570 0.00436 -2.06806 D47 2.14009 0.00004 -0.00192 0.00385 0.00193 2.14202 D48 0.00329 -0.00002 -0.00122 0.00380 0.00258 0.00587 D49 2.07373 -0.00002 -0.00078 0.00517 0.00439 2.07812 D50 0.00305 -0.00004 -0.00136 0.00332 0.00196 0.00501 D51 -2.13375 -0.00010 -0.00065 0.00326 0.00261 -2.13114 Item Value Threshold Converged? Maximum Force 0.005677 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.371020 0.001800 NO RMS Displacement 0.063704 0.001200 NO Predicted change in Energy=-3.376759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.888539 2.333867 0.066797 2 6 0 2.606701 1.117708 -0.352706 3 7 0 1.324490 1.086644 -0.766825 4 7 0 0.796611 2.319569 -0.593796 5 7 0 1.740998 3.051911 -0.097897 6 6 0 0.526227 -0.015651 -1.307078 7 6 0 -0.002500 -1.438665 0.670527 8 7 0 -0.394423 -0.543994 -0.331805 9 6 0 -1.762878 -0.236418 -0.313849 10 6 0 -1.235943 -1.794186 1.480945 11 6 0 -2.387656 -1.003224 0.839286 12 8 0 1.138770 -1.830906 0.808670 13 8 0 -2.301273 0.509550 -1.104737 14 1 0 3.269762 0.266244 -0.369290 15 1 0 -0.043675 0.355442 -2.158359 16 1 0 1.216261 -0.799515 -1.618430 17 1 0 -1.381731 -2.877676 1.442670 18 1 0 -1.058008 -1.527915 2.526899 19 1 0 -2.854598 -0.288131 1.523045 20 1 0 -3.183773 -1.641751 0.445433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.316988 0.000000 3 N 2.167196 1.347785 0.000000 4 N 2.193798 2.186097 1.352295 0.000000 5 N 1.363657 2.134364 2.117362 1.293873 0.000000 6 C 3.603926 2.554153 1.464292 2.456651 3.513933 7 C 4.791095 3.793412 3.194381 4.044925 4.878067 8 N 4.383925 3.430515 2.408918 3.112426 4.188707 9 C 5.327939 4.574755 3.389325 3.628006 4.810082 10 C 6.004330 5.158228 4.461779 5.035753 5.902506 11 C 6.290560 5.555430 4.552711 4.820191 5.862441 12 O 4.577925 3.492555 3.320960 4.394364 5.002644 13 O 5.624480 5.002361 3.686921 3.624102 4.880296 14 H 2.147223 1.079312 2.148295 3.222270 3.189155 15 H 4.178919 3.296350 2.083962 2.647968 3.834255 16 H 3.931233 2.685354 2.072327 3.309784 4.173830 17 H 6.876657 5.924024 5.284064 5.991972 6.876393 18 H 6.044890 5.359248 4.833305 5.289753 5.974847 19 H 6.479131 5.943114 4.959666 4.961093 5.907862 20 H 7.267866 6.463840 5.407231 5.711000 6.824884 6 7 8 9 10 6 C 0.000000 7 C 2.493079 0.000000 8 N 1.441493 1.399538 0.000000 9 C 2.505044 2.348047 1.402710 0.000000 10 C 3.747199 1.518076 2.357371 2.434253 0.000000 11 C 3.751386 2.430444 2.356974 1.519230 1.537462 12 O 2.854251 1.214674 2.303802 3.495998 2.468311 13 O 2.882974 3.497351 2.311592 1.213195 3.623242 14 H 2.913056 3.833489 3.752885 5.057985 5.288679 15 H 1.089576 3.350090 2.065988 2.590014 4.391689 16 H 1.089738 2.670808 2.077257 3.300649 4.075389 17 H 4.403704 2.137577 3.093479 3.194820 1.093924 18 H 4.415442 2.137331 3.095260 3.199165 1.093884 19 H 4.417445 3.191391 3.091665 2.137452 2.211339 20 H 4.413570 3.195686 3.096715 2.137852 2.211236 11 12 13 14 15 11 C 0.000000 12 O 3.622385 0.000000 13 O 2.464787 4.579602 0.000000 14 H 5.922718 3.213528 5.624635 0.000000 15 H 4.040556 3.870601 2.496120 3.766642 0.000000 16 H 4.366931 2.638293 3.788216 2.629271 1.792453 17 H 2.211227 2.801894 4.336835 5.899477 5.021041 18 H 2.211629 2.805343 4.345774 5.507860 5.150490 19 H 1.094038 4.340215 2.801375 6.433976 4.676345 20 H 1.093910 4.341900 2.794625 6.778815 4.541886 16 17 18 19 20 16 H 0.000000 17 H 4.520913 0.000000 18 H 4.783997 1.761308 0.000000 19 H 5.167424 2.980191 2.402607 0.000000 20 H 4.932463 2.401947 2.977304 1.761219 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 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 7 0 3.346062 0.492295 -0.596355 2 6 0 2.423834 0.897221 0.252166 3 7 0 1.529997 -0.095783 0.429711 4 7 0 1.908675 -1.144376 -0.335637 5 7 0 2.993110 -0.779361 -0.939684 6 6 0 0.321504 -0.151009 1.254723 7 6 0 -1.347928 1.228352 0.019489 8 7 0 -0.877171 -0.011598 0.466279 9 6 0 -1.692615 -1.092834 0.100800 10 6 0 -2.636129 0.985216 -0.746002 11 6 0 -2.859206 -0.535180 -0.696788 12 8 0 -0.783429 2.279742 0.246100 13 8 0 -1.464618 -2.246309 0.399723 14 1 0 2.364548 1.859839 0.736693 15 1 0 0.293791 -1.114531 1.762695 16 1 0 0.378955 0.663036 1.976913 17 1 0 -3.440130 1.555611 -0.271764 18 1 0 -2.519597 1.372916 -1.762216 19 1 0 -2.863203 -1.003753 -1.685394 20 1 0 -3.791459 -0.819419 -0.200048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5012068 0.5939584 0.4859931 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.6636134207 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 3.346062 0.492295 -0.596355 2 C 2 1.925 1.100 2.423834 0.897221 0.252166 3 N 3 1.830 1.100 1.529997 -0.095783 0.429711 4 N 4 1.830 1.100 1.908675 -1.144376 -0.335637 5 N 5 1.830 1.100 2.993110 -0.779361 -0.939684 6 C 6 1.925 1.100 0.321504 -0.151009 1.254723 7 C 7 1.925 1.100 -1.347928 1.228352 0.019489 8 N 8 1.830 1.100 -0.877171 -0.011598 0.466279 9 C 9 1.925 1.100 -1.692615 -1.092834 0.100800 10 C 10 1.925 1.100 -2.636129 0.985216 -0.746002 11 C 11 1.925 1.100 -2.859206 -0.535180 -0.696788 12 O 12 1.750 1.100 -0.783429 2.279742 0.246100 13 O 13 1.750 1.100 -1.464618 -2.246309 0.399723 14 H 14 1.443 1.100 2.364548 1.859839 0.736693 15 H 15 1.443 1.100 0.293791 -1.114531 1.762695 16 H 16 1.443 1.100 0.378955 0.663036 1.976913 17 H 17 1.443 1.100 -3.440130 1.555611 -0.271764 18 H 18 1.443 1.100 -2.519597 1.372916 -1.762216 19 H 19 1.443 1.100 -2.863203 -1.003753 -1.685394 20 H 20 1.443 1.100 -3.791459 -0.819419 -0.200048 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=359774579. Error on total polarization charges = 0.00551 SCF Done: E(RB3LYP) = -657.063665722 A.U. after 11 cycles Convg = 0.8081D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 7 -0.000214046 0.000613967 -0.000178667 2 6 -0.000178646 -0.002188911 0.000304337 3 7 -0.000738843 -0.000221979 -0.001292721 4 7 0.001647218 0.000293119 -0.000288744 5 7 -0.001014913 0.000691705 0.000395452 6 6 0.001058397 0.000116690 0.000757394 7 6 -0.000923793 -0.000465468 -0.001125002 8 7 -0.000451297 0.000014287 -0.000075188 9 6 0.000445553 -0.000169695 0.000503936 10 6 0.000136112 -0.000368850 0.001145793 11 6 -0.000973785 -0.000010037 0.000182433 12 8 0.000856093 0.000284361 0.000262481 13 8 0.000005280 0.000205005 -0.000456337 14 1 -0.000153606 0.000282242 0.000053810 15 1 -0.000195374 0.000031734 0.000706231 16 1 -0.000025244 0.000482506 -0.000166402 17 1 0.000111355 0.000514488 -0.000118189 18 1 -0.000173323 -0.000075273 -0.000444453 19 1 0.000354070 -0.000302741 -0.000317776 20 1 0.000428791 0.000272851 0.000151613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002188911 RMS 0.000612769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001129454 RMS 0.000330116 Search for a local minimum. Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.10D-04 DEPred=-3.38D-04 R= 1.21D+00 SS= 1.41D+00 RLast= 2.84D-01 DXNew= 1.4270D+00 8.5109D-01 Trust test= 1.21D+00 RLast= 2.84D-01 DXMaxT set to 8.51D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00385 0.00904 0.00988 0.01160 Eigenvalues --- 0.01285 0.01776 0.02044 0.03360 0.03467 Eigenvalues --- 0.03489 0.03947 0.04017 0.05274 0.05307 Eigenvalues --- 0.05602 0.06669 0.08523 0.08567 0.08616 Eigenvalues --- 0.09840 0.10811 0.13433 0.16001 0.21797 Eigenvalues --- 0.22679 0.23050 0.24778 0.24999 0.25083 Eigenvalues --- 0.25379 0.27236 0.29422 0.29539 0.30422 Eigenvalues --- 0.32161 0.32164 0.32166 0.32189 0.32238 Eigenvalues --- 0.33688 0.35788 0.36448 0.37190 0.46591 Eigenvalues --- 0.49112 0.49379 0.60013 0.67536 0.71163 Eigenvalues --- 0.77255 0.88516 1.01177 1.03132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.05135518D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66395 -0.66395 Iteration 1 RMS(Cart)= 0.09879647 RMS(Int)= 0.00733025 Iteration 2 RMS(Cart)= 0.00952064 RMS(Int)= 0.00007080 Iteration 3 RMS(Cart)= 0.00007781 RMS(Int)= 0.00005088 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48875 0.00106 -0.00583 -0.00230 -0.00812 2.48063 R2 2.57694 0.00027 0.00533 0.00693 0.01224 2.58918 R3 2.54694 -0.00041 -0.00424 -0.00246 -0.00667 2.54027 R4 2.03960 -0.00032 0.00038 0.00032 0.00069 2.04030 R5 2.55547 0.00012 0.00747 0.00846 0.01593 2.57139 R6 2.76711 -0.00113 -0.00005 -0.00498 -0.00503 2.76208 R7 2.44507 -0.00061 -0.01061 -0.00852 -0.01915 2.42591 R8 2.72403 -0.00004 0.00190 0.00061 0.00251 2.72654 R9 2.05900 -0.00043 -0.00014 -0.00091 -0.00105 2.05796 R10 2.05931 -0.00032 0.00006 0.00029 0.00035 2.05966 R11 2.64474 -0.00034 -0.00092 -0.00103 -0.00191 2.64283 R12 2.86875 0.00019 -0.00078 0.00046 -0.00029 2.86846 R13 2.29540 0.00074 -0.00022 0.00059 0.00037 2.29577 R14 2.65074 -0.00039 -0.00032 -0.00077 -0.00109 2.64964 R15 2.87093 0.00027 -0.00062 0.00095 0.00028 2.87121 R16 2.29261 0.00042 -0.00044 -0.00001 -0.00045 2.29215 R17 2.90538 0.00021 0.00039 -0.00029 0.00008 2.90546 R18 2.06722 -0.00052 0.00082 -0.00069 0.00014 2.06735 R19 2.06714 -0.00047 0.00078 -0.00041 0.00037 2.06751 R20 2.06743 -0.00055 0.00076 -0.00079 -0.00003 2.06740 R21 2.06719 -0.00053 0.00086 -0.00067 0.00020 2.06739 A1 1.84179 0.00054 -0.00691 0.00250 -0.00440 1.83738 A2 1.89942 -0.00055 0.00805 -0.00145 0.00664 1.90606 A3 2.21670 0.00021 -0.00387 0.00052 -0.00337 2.21333 A4 2.16705 0.00034 -0.00419 0.00093 -0.00327 2.16377 A5 1.88708 -0.00006 -0.00540 -0.00006 -0.00549 1.88159 A6 2.27752 -0.00061 0.00483 -0.00027 0.00450 2.28201 A7 2.11851 0.00066 0.00052 0.00021 0.00066 2.11918 A8 1.85476 0.00093 -0.00047 0.00099 0.00050 1.85526 A9 1.94171 -0.00086 0.00474 -0.00197 0.00273 1.94445 A10 1.95462 0.00047 0.00191 0.00175 0.00365 1.95828 A11 1.89338 -0.00009 -0.00204 -0.00502 -0.00708 1.88630 A12 1.87728 -0.00029 0.00209 0.00137 0.00347 1.88075 A13 1.89587 -0.00021 0.00450 0.00317 0.00768 1.90355 A14 1.91142 -0.00003 -0.00508 -0.00320 -0.00826 1.90316 A15 1.93153 0.00016 -0.00146 0.00193 0.00049 1.93202 A16 1.88022 0.00016 0.00016 0.00128 0.00129 1.88151 A17 2.15435 -0.00031 0.00140 -0.00138 -0.00029 2.15406 A18 2.24858 0.00016 -0.00159 0.00048 -0.00142 2.24715 A19 2.14124 -0.00058 -0.00173 -0.00310 -0.00489 2.13634 A20 2.15481 0.00047 0.00157 0.00367 0.00518 2.15999 A21 1.98690 0.00011 0.00005 -0.00064 -0.00055 1.98636 A22 1.87575 0.00001 0.00014 0.00027 0.00039 1.87613 A23 2.16449 -0.00028 0.00121 -0.00131 -0.00009 2.16440 A24 2.24293 0.00026 -0.00134 0.00103 -0.00030 2.24263 A25 1.83938 -0.00023 -0.00003 -0.00099 -0.00097 1.83841 A26 1.89818 -0.00002 0.00027 -0.00201 -0.00175 1.89642 A27 1.89788 0.00018 -0.00074 0.00283 0.00206 1.89995 A28 1.97699 0.00010 0.00069 0.00018 0.00085 1.97785 A29 1.97761 -0.00003 0.00046 -0.00030 0.00016 1.97776 A30 1.87154 0.00002 -0.00069 0.00032 -0.00036 1.87118 A31 1.84251 -0.00005 -0.00033 0.00012 -0.00025 1.84226 A32 1.89652 -0.00001 0.00115 -0.00060 0.00057 1.89709 A33 1.89719 0.00003 -0.00077 0.00103 0.00027 1.89746 A34 1.97703 -0.00004 0.00076 -0.00137 -0.00060 1.97643 A35 1.97702 0.00001 -0.00005 0.00047 0.00042 1.97744 A36 1.87123 0.00006 -0.00074 0.00039 -0.00035 1.87088 D1 0.00235 0.00011 -0.00138 0.00692 0.00553 0.00788 D2 -3.13399 0.00012 -0.00006 0.00702 0.00696 -3.12704 D3 -0.00012 -0.00019 0.00328 -0.01027 -0.00699 -0.00711 D4 -0.00371 -0.00001 -0.00086 -0.00160 -0.00244 -0.00614 D5 -3.13188 0.00011 0.00602 0.00914 0.01515 -3.11673 D6 3.13282 -0.00001 -0.00212 -0.00170 -0.00382 3.12901 D7 0.00464 0.00011 0.00475 0.00903 0.01377 0.01842 D8 0.00353 -0.00010 0.00282 -0.00471 -0.00194 0.00159 D9 3.13317 -0.00022 -0.00330 -0.01428 -0.01751 3.11566 D10 1.80699 -0.00045 -0.07790 -0.13326 -0.21117 1.59582 D11 -2.38393 -0.00049 -0.07246 -0.13154 -0.20403 -2.58796 D12 -0.29400 -0.00051 -0.07414 -0.13126 -0.20543 -0.49943 D13 -1.31967 -0.00031 -0.07023 -0.12131 -0.19151 -1.51117 D14 0.77260 -0.00035 -0.06480 -0.11959 -0.18437 0.58823 D15 2.86253 -0.00037 -0.06648 -0.11931 -0.18577 2.67676 D16 -0.00212 0.00018 -0.00377 0.00926 0.00550 0.00338 D17 -1.39318 0.00007 -0.02926 -0.01982 -0.04906 -1.44224 D18 1.77330 0.00004 -0.02186 -0.01606 -0.03791 1.73539 D19 2.79919 0.00003 -0.03085 -0.01675 -0.04761 2.75158 D20 -0.31751 0.00001 -0.02345 -0.01299 -0.03646 -0.35398 D21 0.68782 -0.00002 -0.02878 -0.01911 -0.04789 0.63993 D22 -2.42888 -0.00004 -0.02139 -0.01536 -0.03674 -2.46563 D23 -3.12055 -0.00012 0.00827 -0.01142 -0.00320 -3.12375 D24 -0.00165 -0.00009 0.00154 -0.01479 -0.01325 -0.01490 D25 0.01274 0.00018 0.00177 0.03350 0.03524 0.04798 D26 3.13164 0.00021 -0.00496 0.03014 0.02519 -3.12636 D27 -0.00232 0.00011 -0.00319 0.01571 0.01252 0.01020 D28 2.12268 0.00008 -0.00225 0.01428 0.01205 2.13472 D29 -2.12790 0.00019 -0.00332 0.01511 0.01178 -2.11611 D30 -3.13502 -0.00021 0.00378 -0.03241 -0.02863 3.11953 D31 -1.01002 -0.00024 0.00472 -0.03383 -0.02910 -1.03913 D32 1.02259 -0.00013 0.00364 -0.03300 -0.02936 0.99323 D33 3.12368 0.00005 -0.00598 0.00376 -0.00227 3.12141 D34 -0.01230 0.00007 -0.00617 0.00562 -0.00059 -0.01288 D35 0.00498 0.00003 0.00084 0.00725 0.00809 0.01307 D36 -3.13099 0.00006 0.00065 0.00911 0.00977 -3.12122 D37 -0.00608 0.00004 -0.00279 0.00323 0.00043 -0.00565 D38 2.11985 -0.00004 -0.00146 0.00135 -0.00011 2.11974 D39 -2.13237 0.00004 -0.00213 0.00206 -0.00007 -2.13244 D40 3.12956 0.00001 -0.00258 0.00125 -0.00135 3.12821 D41 -1.02769 -0.00008 -0.00125 -0.00063 -0.00189 -1.02958 D42 1.00327 0.00001 -0.00192 0.00008 -0.00185 1.00142 D43 0.00504 -0.00009 0.00359 -0.01134 -0.00775 -0.00270 D44 -2.06806 -0.00003 0.00197 -0.00993 -0.00795 -2.07601 D45 2.07896 -0.00008 0.00240 -0.00975 -0.00734 2.07162 D46 -2.06806 0.00003 0.00289 -0.00835 -0.00545 -2.07351 D47 2.14202 0.00010 0.00128 -0.00693 -0.00566 2.13637 D48 0.00587 0.00005 0.00171 -0.00675 -0.00505 0.00081 D49 2.07812 -0.00004 0.00291 -0.00869 -0.00576 2.07236 D50 0.00501 0.00003 0.00130 -0.00727 -0.00597 -0.00095 D51 -2.13114 -0.00003 0.00173 -0.00709 -0.00536 -2.13650 Item Value Threshold Converged? Maximum Force 0.001129 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.617257 0.001800 NO RMS Displacement 0.102431 0.001200 NO Predicted change in Energy=-2.754890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.834898 2.331917 0.124301 2 6 0 2.523257 1.101494 -0.210513 3 7 0 1.317441 1.096717 -0.804656 4 7 0 0.861485 2.378501 -0.831093 5 7 0 1.769875 3.095551 -0.275530 6 6 0 0.517231 -0.007655 -1.330379 7 6 0 0.008123 -1.475803 0.615277 8 7 0 -0.391497 -0.540164 -0.344285 9 6 0 -1.752343 -0.208719 -0.279354 10 6 0 -1.205514 -1.823530 1.458047 11 6 0 -2.359635 -0.995125 0.870112 12 8 0 1.150323 -1.874622 0.725894 13 8 0 -2.298608 0.566694 -1.035387 14 1 0 3.116688 0.215285 -0.042652 15 1 0 -0.056037 0.364168 -2.178367 16 1 0 1.202613 -0.794866 -1.644204 17 1 0 -1.373963 -2.902945 1.400444 18 1 0 -0.990018 -1.584870 2.503805 19 1 0 -2.793953 -0.290953 1.585927 20 1 0 -3.178469 -1.608176 0.482111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.312693 0.000000 3 N 2.165954 1.344255 0.000000 4 N 2.193014 2.185716 1.360722 0.000000 5 N 1.370137 2.132622 2.116603 1.283738 0.000000 6 C 3.600177 2.551167 1.461629 2.462020 3.508805 7 C 4.767646 3.694629 3.216890 4.204268 4.979416 8 N 4.344887 3.347943 2.410765 3.213339 4.230210 9 C 5.259330 4.472376 3.376933 3.718901 4.829517 10 C 5.947399 5.024300 4.473586 5.212457 6.004631 11 C 6.213583 5.422748 4.549894 4.964984 5.924439 12 O 4.571070 3.408676 3.346546 4.538358 5.107770 13 O 5.551015 4.921058 3.661962 3.648365 4.850263 14 H 2.141825 1.079678 2.143564 3.222901 3.188114 15 H 4.187102 3.326989 2.076090 2.591241 3.796735 16 H 3.945724 2.719513 2.072707 3.293597 4.162979 17 H 6.837166 5.815414 5.301266 6.153914 6.976716 18 H 5.969359 5.189140 4.843676 5.500720 6.103119 19 H 6.379637 5.782631 4.954197 5.131296 5.980130 20 H 7.198121 6.350726 5.402353 5.825747 6.869147 6 7 8 9 10 6 C 0.000000 7 C 2.490026 0.000000 8 N 1.442821 1.398527 0.000000 9 C 2.509192 2.346296 1.402132 0.000000 10 C 3.747076 1.517923 2.357553 2.434173 0.000000 11 C 3.754146 2.429458 2.356972 1.519378 1.537503 12 O 2.848619 1.214872 2.302883 3.494456 2.467515 13 O 2.888918 3.495353 2.310807 1.212954 3.622877 14 H 2.909489 3.599420 3.601256 4.893186 5.009022 15 H 1.089023 3.345752 2.072246 2.609962 4.396683 16 H 1.089925 2.644945 2.072643 3.307287 4.059703 17 H 4.406440 2.136208 3.097105 3.197459 1.093997 18 H 4.411392 2.138859 3.092129 3.197015 1.094078 19 H 4.421429 3.193377 3.091863 2.137986 2.210946 20 H 4.416445 3.192119 3.096901 2.138257 2.211646 11 12 13 14 15 11 C 0.000000 12 O 3.621342 0.000000 13 O 2.464535 4.577910 0.000000 14 H 5.682283 2.970684 5.516742 0.000000 15 H 4.055547 3.860339 2.525182 3.827484 0.000000 16 H 4.364802 2.604989 3.805661 2.692407 1.792454 17 H 2.211917 2.807933 4.338967 5.654364 5.021837 18 H 2.211923 2.797496 4.343676 5.156553 5.156918 19 H 1.094020 4.336470 2.802179 6.151766 4.700561 20 H 1.094014 4.343830 2.794104 6.574906 4.551688 16 17 18 19 20 16 H 0.000000 17 H 4.511388 0.000000 18 H 4.757911 1.761289 0.000000 19 H 5.163353 2.978804 2.402271 0.000000 20 H 4.937263 2.403332 2.979448 1.761061 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 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 7 0 3.266348 0.586227 -0.688132 2 6 0 2.288384 0.992012 0.087811 3 7 0 1.532566 -0.063829 0.435606 4 7 0 2.062283 -1.168119 -0.157276 5 7 0 3.085386 -0.765495 -0.819951 6 6 0 0.323807 -0.143856 1.253442 7 6 0 -1.399969 1.206335 0.067775 8 7 0 -0.877797 -0.029383 0.463014 9 6 0 -1.650254 -1.126544 0.056174 10 6 0 -2.670268 0.942746 -0.720231 11 6 0 -2.835577 -0.585835 -0.725589 12 8 0 -0.864145 2.268603 0.313525 13 8 0 -1.380101 -2.280138 0.315977 14 1 0 2.093340 2.004883 0.406802 15 1 0 0.323876 -1.106150 1.763305 16 1 0 0.354956 0.673651 1.973614 17 1 0 -3.498718 1.466277 -0.234003 18 1 0 -2.560423 1.369971 -1.721440 19 1 0 -2.819626 -1.018259 -1.730396 20 1 0 -3.757675 -0.923046 -0.243004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4917858 0.5972703 0.4835636 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.6361699290 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 3.266348 0.586227 -0.688132 2 C 2 1.925 1.100 2.288384 0.992012 0.087811 3 N 3 1.830 1.100 1.532566 -0.063829 0.435606 4 N 4 1.830 1.100 2.062283 -1.168119 -0.157276 5 N 5 1.830 1.100 3.085386 -0.765495 -0.819951 6 C 6 1.925 1.100 0.323807 -0.143856 1.253442 7 C 7 1.925 1.100 -1.399969 1.206335 0.067775 8 N 8 1.830 1.100 -0.877797 -0.029383 0.463014 9 C 9 1.925 1.100 -1.650254 -1.126544 0.056174 10 C 10 1.925 1.100 -2.670268 0.942746 -0.720231 11 C 11 1.925 1.100 -2.835577 -0.585835 -0.725589 12 O 12 1.750 1.100 -0.864145 2.268603 0.313525 13 O 13 1.750 1.100 -1.380101 -2.280138 0.315977 14 H 14 1.443 1.100 2.093340 2.004883 0.406802 15 H 15 1.443 1.100 0.323876 -1.106150 1.763305 16 H 16 1.443 1.100 0.354956 0.673651 1.973614 17 H 17 1.443 1.100 -3.498718 1.466277 -0.234003 18 H 18 1.443 1.100 -2.560423 1.369971 -1.721440 19 H 19 1.443 1.100 -2.819626 -1.018259 -1.730396 20 H 20 1.443 1.100 -3.757675 -0.923046 -0.243004 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=359688839. Error on total polarization charges = 0.00550 SCF Done: E(RB3LYP) = -657.063856954 A.U. after 13 cycles Convg = 0.7452D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 7 -0.001477691 0.005144763 0.001068849 2 6 0.002594884 -0.006167254 0.000600307 3 7 -0.004862828 0.003372435 -0.002822195 4 7 -0.002497645 -0.006896330 -0.001706003 5 7 0.005942942 0.004419682 0.002339079 6 6 0.001545137 -0.000767866 0.000589428 7 6 -0.000144002 0.003718788 0.002945099 8 7 -0.000681897 -0.001023101 -0.001357932 9 6 0.000071769 -0.000624978 0.000214409 10 6 -0.000255909 -0.001772018 0.000007853 11 6 -0.001030259 -0.000085751 0.000285717 12 8 0.001098077 -0.001466690 -0.000938132 13 8 -0.000076913 0.000704333 -0.000588688 14 1 -0.000384007 0.000179794 -0.000304363 15 1 -0.000399957 0.000214406 0.000835009 16 1 -0.000234424 0.000526896 -0.000228900 17 1 -0.000300380 0.000475818 0.000109821 18 1 0.000189203 0.000038138 -0.000802256 19 1 0.000370490 -0.000297815 -0.000351656 20 1 0.000533412 0.000306752 0.000104552 ------------------------------------------------------------------- Cartesian Forces: Max 0.006896330 RMS 0.002149948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006440786 RMS 0.000989944 Search for a local minimum. Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.91D-04 DEPred=-2.75D-04 R= 6.94D-01 SS= 1.41D+00 RLast= 5.02D-01 DXNew= 1.4314D+00 1.5075D+00 Trust test= 6.94D-01 RLast= 5.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00394 0.00916 0.01007 0.01229 Eigenvalues --- 0.01584 0.01808 0.02039 0.03453 0.03469 Eigenvalues --- 0.03564 0.03948 0.04192 0.05273 0.05322 Eigenvalues --- 0.05599 0.06663 0.08559 0.08592 0.08612 Eigenvalues --- 0.09874 0.10867 0.13471 0.16025 0.21854 Eigenvalues --- 0.22681 0.22977 0.24932 0.24995 0.25124 Eigenvalues --- 0.25279 0.27229 0.29435 0.29524 0.30413 Eigenvalues --- 0.32161 0.32165 0.32169 0.32184 0.32242 Eigenvalues --- 0.33679 0.35768 0.36466 0.37113 0.46626 Eigenvalues --- 0.49051 0.49243 0.61385 0.67518 0.72082 Eigenvalues --- 0.83144 0.90362 1.01180 1.03798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.37209082D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.65785 0.61417 -0.27201 Iteration 1 RMS(Cart)= 0.02926101 RMS(Int)= 0.00066539 Iteration 2 RMS(Cart)= 0.00077125 RMS(Int)= 0.00003670 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00003670 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48063 0.00506 0.00039 0.00167 0.00207 2.48270 R2 2.58918 -0.00153 -0.00201 0.00278 0.00077 2.58995 R3 2.54027 0.00293 0.00055 0.00037 0.00092 2.54120 R4 2.04030 -0.00041 -0.00008 -0.00013 -0.00021 2.04009 R5 2.57139 -0.00274 -0.00239 0.00264 0.00024 2.57164 R6 2.76208 -0.00062 0.00170 -0.00403 -0.00233 2.75975 R7 2.42591 0.00644 0.00221 -0.00109 0.00111 2.42702 R8 2.72654 -0.00011 -0.00008 0.00045 0.00037 2.72690 R9 2.05796 -0.00036 0.00030 -0.00077 -0.00047 2.05749 R10 2.05966 -0.00047 -0.00010 -0.00021 -0.00031 2.05935 R11 2.64283 0.00017 0.00028 -0.00061 -0.00031 2.64253 R12 2.86846 0.00022 -0.00022 0.00063 0.00043 2.86889 R13 2.29577 0.00143 -0.00022 0.00112 0.00091 2.29668 R14 2.64964 -0.00010 0.00024 -0.00077 -0.00053 2.64911 R15 2.87121 0.00024 -0.00035 0.00098 0.00060 2.87181 R16 2.29215 0.00085 -0.00003 0.00041 0.00038 2.29253 R17 2.90546 0.00027 0.00013 0.00044 0.00056 2.90602 R18 2.06735 -0.00042 0.00029 -0.00074 -0.00045 2.06691 R19 2.06751 -0.00072 0.00019 -0.00117 -0.00098 2.06653 R20 2.06740 -0.00057 0.00032 -0.00109 -0.00077 2.06663 R21 2.06739 -0.00061 0.00029 -0.00108 -0.00080 2.06659 A1 1.83738 0.00059 -0.00132 0.00220 0.00089 1.83827 A2 1.90606 -0.00084 0.00103 -0.00258 -0.00154 1.90452 A3 2.21333 0.00073 -0.00043 0.00218 0.00174 2.21507 A4 2.16377 0.00011 -0.00060 0.00038 -0.00022 2.16355 A5 1.88159 0.00020 -0.00034 0.00153 0.00119 1.88278 A6 2.28201 -0.00133 0.00044 -0.00432 -0.00388 2.27813 A7 2.11918 0.00112 -0.00001 0.00255 0.00253 2.12170 A8 1.85526 0.00139 -0.00036 0.00033 -0.00005 1.85521 A9 1.94445 -0.00133 0.00101 -0.00147 -0.00047 1.94397 A10 1.95828 0.00061 -0.00047 0.00194 0.00147 1.95975 A11 1.88630 -0.00006 0.00159 -0.00444 -0.00286 1.88344 A12 1.88075 -0.00032 -0.00033 0.00156 0.00123 1.88198 A13 1.90355 -0.00060 -0.00078 -0.00067 -0.00145 1.90210 A14 1.90316 0.00016 0.00075 -0.00025 0.00050 1.90366 A15 1.93202 0.00023 -0.00076 0.00190 0.00115 1.93317 A16 1.88151 -0.00006 -0.00037 0.00097 0.00042 1.88193 A17 2.15406 -0.00019 0.00067 -0.00086 -0.00041 2.15365 A18 2.24715 0.00028 -0.00016 0.00075 0.00036 2.24751 A19 2.13634 0.00001 0.00096 -0.00156 -0.00061 2.13573 A20 2.15999 -0.00019 -0.00113 0.00179 0.00065 2.16063 A21 1.98636 0.00018 0.00021 -0.00012 0.00009 1.98644 A22 1.87613 -0.00009 -0.00008 0.00017 0.00005 1.87619 A23 2.16440 -0.00031 0.00053 -0.00140 -0.00086 2.16354 A24 2.24263 0.00040 -0.00045 0.00118 0.00075 2.24338 A25 1.83841 -0.00008 0.00032 -0.00086 -0.00055 1.83786 A26 1.89642 0.00043 0.00071 0.00237 0.00308 1.89951 A27 1.89995 -0.00037 -0.00101 -0.00166 -0.00267 1.89728 A28 1.97785 -0.00025 -0.00001 -0.00069 -0.00070 1.97714 A29 1.97776 0.00020 0.00014 -0.00023 -0.00009 1.97767 A30 1.87118 0.00006 -0.00016 0.00109 0.00093 1.87211 A31 1.84226 0.00005 -0.00005 0.00009 -0.00001 1.84224 A32 1.89709 0.00001 0.00028 0.00038 0.00067 1.89776 A33 1.89746 -0.00009 -0.00041 -0.00053 -0.00092 1.89654 A34 1.97643 -0.00003 0.00052 -0.00064 -0.00011 1.97632 A35 1.97744 -0.00004 -0.00016 -0.00059 -0.00074 1.97670 A36 1.87088 0.00010 -0.00018 0.00128 0.00109 1.87197 D1 0.00788 -0.00034 -0.00246 -0.00219 -0.00464 0.00324 D2 -3.12704 -0.00022 -0.00241 0.00024 -0.00216 -3.12919 D3 -0.00711 0.00053 0.00374 0.00359 0.00734 0.00023 D4 -0.00614 0.00007 0.00048 0.00022 0.00071 -0.00543 D5 -3.11673 0.00014 -0.00272 0.00910 0.00638 -3.11035 D6 3.12901 -0.00004 0.00044 -0.00212 -0.00168 3.12733 D7 0.01842 0.00003 -0.00277 0.00676 0.00399 0.02241 D8 0.00159 0.00026 0.00182 0.00200 0.00382 0.00541 D9 3.11566 0.00015 0.00464 -0.00603 -0.00137 3.11429 D10 1.59582 -0.00002 0.04034 -0.10217 -0.06184 1.53399 D11 -2.58796 -0.00043 0.04012 -0.10475 -0.06463 -2.65259 D12 -0.49943 -0.00037 0.03991 -0.10407 -0.06417 -0.56359 D13 -1.51117 0.00008 0.03675 -0.09222 -0.05546 -1.56664 D14 0.58823 -0.00033 0.03654 -0.09480 -0.05826 0.52997 D15 2.67676 -0.00027 0.03632 -0.09412 -0.05779 2.61897 D16 0.00338 -0.00048 -0.00343 -0.00346 -0.00688 -0.00350 D17 -1.44224 0.00022 0.00480 0.00184 0.00665 -1.43560 D18 1.73539 0.00008 0.00401 -0.00215 0.00187 1.73726 D19 2.75158 0.00032 0.00365 0.00661 0.01026 2.76184 D20 -0.35398 0.00017 0.00287 0.00262 0.00548 -0.34849 D21 0.63993 0.00030 0.00459 0.00484 0.00944 0.64937 D22 -2.46563 0.00016 0.00381 0.00085 0.00466 -2.46096 D23 -3.12375 0.00038 0.00448 0.01444 0.01892 -3.10483 D24 -0.01490 0.00050 0.00516 0.01811 0.02327 0.00837 D25 0.04798 -0.00062 -0.01133 -0.01359 -0.02491 0.02307 D26 -3.12636 -0.00050 -0.01065 -0.00993 -0.02056 3.13627 D27 0.01020 -0.00049 -0.00559 -0.01783 -0.02342 -0.01322 D28 2.13472 -0.00060 -0.00504 -0.01787 -0.02292 2.11180 D29 -2.11611 -0.00049 -0.00539 -0.01617 -0.02157 -2.13768 D30 3.11953 0.00057 0.01134 0.01215 0.02351 -3.14015 D31 -1.03913 0.00046 0.01189 0.01210 0.02401 -1.01512 D32 0.99323 0.00057 0.01154 0.01380 0.02535 1.01857 D33 3.12141 -0.00016 -0.00168 -0.00668 -0.00835 3.11306 D34 -0.01288 -0.00014 -0.00233 -0.00122 -0.00355 -0.01644 D35 0.01307 -0.00029 -0.00242 -0.01033 -0.01274 0.00032 D36 -3.12122 -0.00027 -0.00308 -0.00487 -0.00795 -3.12917 D37 -0.00565 -0.00004 -0.00129 -0.00172 -0.00302 -0.00867 D38 2.11974 -0.00004 -0.00056 -0.00223 -0.00280 2.11694 D39 -2.13244 0.00003 -0.00085 -0.00079 -0.00164 -2.13407 D40 3.12821 -0.00006 -0.00060 -0.00752 -0.00812 3.12010 D41 -1.02958 -0.00006 0.00013 -0.00802 -0.00789 -1.03747 D42 1.00142 0.00001 -0.00015 -0.00658 -0.00673 0.99469 D43 -0.00270 0.00031 0.00412 0.01169 0.01580 0.01310 D44 -2.07601 0.00029 0.00353 0.01152 0.01505 -2.06096 D45 2.07162 0.00021 0.00350 0.01077 0.01425 2.08587 D46 -2.07351 -0.00002 0.00305 0.00973 0.01278 -2.06074 D47 2.13637 -0.00005 0.00246 0.00956 0.01202 2.14839 D48 0.00081 -0.00013 0.00243 0.00880 0.01123 0.01204 D49 2.07236 -0.00007 0.00317 0.00898 0.01215 2.08450 D50 -0.00095 -0.00010 0.00257 0.00881 0.01139 0.01044 D51 -2.13650 -0.00017 0.00254 0.00806 0.01060 -2.12591 Item Value Threshold Converged? Maximum Force 0.006441 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.159932 0.001800 NO RMS Displacement 0.029289 0.001200 NO Predicted change in Energy=-1.573906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.825578 2.328405 0.137092 2 6 0 2.498700 1.094851 -0.175211 3 7 0 1.316653 1.101258 -0.816348 4 7 0 0.892501 2.391767 -0.897581 5 7 0 1.797959 3.105041 -0.331125 6 6 0 0.511963 -0.001945 -1.334208 7 6 0 0.016453 -1.462961 0.619813 8 7 0 -0.391094 -0.533368 -0.342053 9 6 0 -1.751533 -0.203062 -0.269322 10 6 0 -1.197838 -1.832772 1.452591 11 6 0 -2.353931 -0.997501 0.877612 12 8 0 1.156081 -1.875300 0.710945 13 8 0 -2.301489 0.573758 -1.021549 14 1 0 3.062157 0.199972 0.041981 15 1 0 -0.067726 0.372821 -2.176196 16 1 0 1.193018 -0.790131 -1.654378 17 1 0 -1.363640 -2.911150 1.375644 18 1 0 -0.984091 -1.611338 2.501950 19 1 0 -2.783119 -0.298998 1.601411 20 1 0 -3.174701 -1.606449 0.488431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.313787 0.000000 3 N 2.166054 1.344743 0.000000 4 N 2.193479 2.187164 1.360851 0.000000 5 N 1.370544 2.134528 2.117131 1.284324 0.000000 6 C 3.598342 2.548207 1.460398 2.462784 3.509034 7 C 4.743276 3.651852 3.213768 4.234250 4.994466 8 N 4.332009 3.321121 2.411091 3.242321 4.246186 9 C 5.246278 4.444988 3.378498 3.757493 4.852448 10 C 5.935807 4.988498 4.480991 5.266835 6.044703 11 C 6.199785 5.388358 4.554940 5.017745 5.960712 12 O 4.559349 3.377825 3.349374 4.567788 5.128520 13 O 5.541484 4.902004 3.662146 3.677240 4.867191 14 H 2.143652 1.079567 2.143789 3.223996 3.190115 15 H 4.188892 3.333439 2.072755 2.575468 3.788152 16 H 3.949669 2.728717 2.072422 3.284437 4.158042 17 H 6.821766 5.776753 5.299832 6.195051 7.007376 18 H 5.968895 5.159504 4.864432 5.577029 6.165253 19 H 6.364350 5.744286 4.961290 5.195705 6.025649 20 H 7.184001 6.318618 5.404294 5.869318 6.899070 6 7 8 9 10 6 C 0.000000 7 C 2.489638 0.000000 8 N 1.443016 1.398365 0.000000 9 C 2.509550 2.345993 1.401851 0.000000 10 C 3.747212 1.518151 2.357972 2.434649 0.000000 11 C 3.754548 2.429368 2.357060 1.519696 1.537799 12 O 2.847279 1.215352 2.302897 3.494498 2.468356 13 O 2.888720 3.495018 2.310206 1.213156 3.623644 14 H 2.904850 3.517890 3.551086 4.840553 4.926401 15 H 1.088776 3.345871 2.071190 2.608258 4.394302 16 H 1.089762 2.647442 2.073049 3.306570 4.056667 17 H 4.395983 2.138501 3.090336 3.192197 1.093760 18 H 4.420908 2.136713 3.098712 3.201898 1.093560 19 H 4.423083 3.186840 3.090916 2.138461 2.210820 20 H 4.414515 3.197079 3.096720 2.137544 2.211066 11 12 13 14 15 11 C 0.000000 12 O 3.621945 0.000000 13 O 2.465445 4.577577 0.000000 14 H 5.609476 2.896100 5.480831 0.000000 15 H 4.053425 3.858411 2.522554 3.840098 0.000000 16 H 4.362891 2.602635 3.804240 2.711386 1.792826 17 H 2.211507 2.804247 4.332515 5.571841 5.007937 18 H 2.211725 2.803161 4.350313 5.069952 5.163492 19 H 1.093615 4.335315 2.805991 6.070259 4.700533 20 H 1.093592 4.344820 2.792104 6.508523 4.546542 16 17 18 19 20 16 H 0.000000 17 H 4.496249 0.000000 18 H 4.763322 1.761288 0.000000 19 H 5.162464 2.981482 2.402021 0.000000 20 H 4.933049 2.401944 2.975408 1.761104 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 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 7 0 3.244228 0.612421 -0.709170 2 6 0 2.248762 1.008358 0.051303 3 7 0 1.534040 -0.064121 0.435094 4 7 0 2.107941 -1.167793 -0.116685 5 7 0 3.119884 -0.750175 -0.788290 6 6 0 0.324236 -0.156936 1.247819 7 6 0 -1.398061 1.199239 0.067658 8 7 0 -0.876819 -0.038633 0.456766 9 6 0 -1.646178 -1.133418 0.038772 10 6 0 -2.682405 0.942178 -0.699911 11 6 0 -2.838314 -0.587412 -0.729450 12 8 0 -0.874614 2.261373 0.341432 13 8 0 -1.371046 -2.288864 0.285737 14 1 0 2.011668 2.023275 0.332719 15 1 0 0.327570 -1.126151 1.743847 16 1 0 0.350354 0.651099 1.978557 17 1 0 -3.505927 1.450919 -0.190691 18 1 0 -2.591539 1.387219 -1.694675 19 1 0 -2.824610 -1.003021 -1.740922 20 1 0 -3.755396 -0.937363 -0.247331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4939366 0.5967143 0.4822842 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.5115486806 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 3.244228 0.612421 -0.709170 2 C 2 1.925 1.100 2.248762 1.008358 0.051303 3 N 3 1.830 1.100 1.534040 -0.064121 0.435094 4 N 4 1.830 1.100 2.107941 -1.167793 -0.116685 5 N 5 1.830 1.100 3.119884 -0.750175 -0.788290 6 C 6 1.925 1.100 0.324236 -0.156936 1.247819 7 C 7 1.925 1.100 -1.398061 1.199239 0.067658 8 N 8 1.830 1.100 -0.876819 -0.038633 0.456766 9 C 9 1.925 1.100 -1.646178 -1.133418 0.038772 10 C 10 1.925 1.100 -2.682405 0.942178 -0.699911 11 C 11 1.925 1.100 -2.838314 -0.587412 -0.729450 12 O 12 1.750 1.100 -0.874614 2.261373 0.341432 13 O 13 1.750 1.100 -1.371046 -2.288864 0.285737 14 H 14 1.443 1.100 2.011668 2.023275 0.332719 15 H 15 1.443 1.100 0.327570 -1.126151 1.743847 16 H 16 1.443 1.100 0.350354 0.651099 1.978557 17 H 17 1.443 1.100 -3.505927 1.450919 -0.190691 18 H 18 1.443 1.100 -2.591539 1.387219 -1.694675 19 H 19 1.443 1.100 -2.824610 -1.003021 -1.740922 20 H 20 1.443 1.100 -3.755396 -0.937363 -0.247331 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=359695947. Error on total polarization charges = 0.00548 SCF Done: E(RB3LYP) = -657.064001105 A.U. after 11 cycles Convg = 0.3530D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 7 -0.001157298 0.004600989 -0.000125593 2 6 0.001940842 -0.004337895 0.001054000 3 7 -0.004018405 0.003475365 -0.002344305 4 7 -0.001900236 -0.006720703 -0.001942017 5 7 0.005395794 0.003261466 0.003210425 6 6 0.000987618 -0.000581438 0.000347697 7 6 -0.001195282 -0.001484313 -0.001223381 8 7 -0.000024477 0.000084178 0.000042001 9 6 -0.000189482 -0.000658090 -0.000179141 10 6 0.000297348 0.000385831 0.001078359 11 6 -0.000583059 0.000000631 0.000184260 12 8 0.001093131 0.000475821 0.000620905 13 8 -0.000064702 0.000550489 -0.000302062 14 1 -0.000388517 0.000111129 -0.000252208 15 1 -0.000391063 0.000135976 0.000596446 16 1 -0.000288015 0.000306238 -0.000217223 17 1 0.000195623 0.000408752 -0.000197369 18 1 -0.000224405 -0.000099000 -0.000214372 19 1 0.000219493 -0.000137303 -0.000201886 20 1 0.000295092 0.000221878 0.000065465 ------------------------------------------------------------------- Cartesian Forces: Max 0.006720703 RMS 0.001803604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005839074 RMS 0.000858439 Search for a local minimum. Step number 8 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.44D-04 DEPred=-1.57D-04 R= 9.16D-01 SS= 1.41D+00 RLast= 1.73D-01 DXNew= 2.4072D+00 5.1761D-01 Trust test= 9.16D-01 RLast= 1.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00394 0.00788 0.01031 0.01235 Eigenvalues --- 0.01729 0.02040 0.02524 0.03464 0.03483 Eigenvalues --- 0.03558 0.03950 0.04989 0.05269 0.05277 Eigenvalues --- 0.05597 0.06663 0.08536 0.08608 0.08750 Eigenvalues --- 0.09895 0.11175 0.13383 0.15983 0.21194 Eigenvalues --- 0.22528 0.22690 0.24626 0.24991 0.25069 Eigenvalues --- 0.25306 0.27224 0.28927 0.29450 0.30418 Eigenvalues --- 0.32162 0.32165 0.32176 0.32199 0.32235 Eigenvalues --- 0.33686 0.35815 0.36475 0.37242 0.46584 Eigenvalues --- 0.48573 0.49151 0.55816 0.67053 0.68023 Eigenvalues --- 0.72415 0.86855 1.01152 1.01679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.20589060D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.07645 -0.06894 -0.58384 0.57633 Iteration 1 RMS(Cart)= 0.02257347 RMS(Int)= 0.00016806 Iteration 2 RMS(Cart)= 0.00025444 RMS(Int)= 0.00002150 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002150 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48270 0.00394 0.00516 0.00224 0.00738 2.49008 R2 2.58995 -0.00202 -0.00448 -0.00210 -0.00656 2.58339 R3 2.54120 0.00261 0.00370 0.00108 0.00476 2.54596 R4 2.04009 -0.00035 -0.00034 -0.00036 -0.00069 2.03939 R5 2.57164 -0.00314 -0.00634 -0.00304 -0.00938 2.56226 R6 2.75975 0.00008 -0.00017 0.00097 0.00080 2.76055 R7 2.42702 0.00584 0.00915 0.00328 0.01245 2.43947 R8 2.72690 -0.00002 -0.00160 0.00163 0.00003 2.72694 R9 2.05749 -0.00020 0.00008 0.00012 0.00020 2.05769 R10 2.05935 -0.00034 -0.00007 -0.00049 -0.00056 2.05879 R11 2.64253 0.00014 0.00076 -0.00045 0.00031 2.64283 R12 2.86889 0.00005 0.00071 -0.00039 0.00032 2.86920 R13 2.29668 0.00091 0.00026 0.00091 0.00117 2.29785 R14 2.64911 0.00009 0.00023 -0.00039 -0.00015 2.64896 R15 2.87181 0.00007 0.00059 -0.00033 0.00026 2.87207 R16 2.29253 0.00057 0.00041 0.00034 0.00076 2.29329 R17 2.90602 0.00021 -0.00030 0.00146 0.00116 2.90718 R18 2.06691 -0.00042 -0.00075 -0.00001 -0.00076 2.06614 R19 2.06653 -0.00027 -0.00075 0.00001 -0.00074 2.06579 R20 2.06663 -0.00031 -0.00072 0.00017 -0.00055 2.06608 R21 2.06659 -0.00037 -0.00081 -0.00004 -0.00085 2.06574 A1 1.83827 0.00026 0.00603 -0.00400 0.00201 1.84028 A2 1.90452 -0.00038 -0.00706 0.00373 -0.00337 1.90115 A3 2.21507 0.00052 0.00347 0.00096 0.00445 2.21952 A4 2.16355 -0.00014 0.00359 -0.00470 -0.00108 2.16247 A5 1.88278 -0.00010 0.00474 -0.00240 0.00236 1.88514 A6 2.27813 -0.00072 -0.00446 -0.00326 -0.00766 2.27047 A7 2.12170 0.00081 -0.00026 0.00551 0.00531 2.12702 A8 1.85521 0.00123 0.00041 0.00062 0.00104 1.85626 A9 1.94397 -0.00101 -0.00413 0.00202 -0.00210 1.94188 A10 1.95975 0.00060 -0.00152 0.00305 0.00152 1.96127 A11 1.88344 -0.00002 0.00150 -0.00257 -0.00105 1.88239 A12 1.88198 -0.00019 -0.00169 0.00408 0.00236 1.88435 A13 1.90210 -0.00057 -0.00396 -0.00325 -0.00722 1.89488 A14 1.90366 0.00002 0.00438 -0.00042 0.00394 1.90760 A15 1.93317 0.00017 0.00136 -0.00085 0.00049 1.93366 A16 1.88193 -0.00011 -0.00010 -0.00025 -0.00036 1.88157 A17 2.15365 -0.00006 -0.00125 0.00128 0.00000 2.15364 A18 2.24751 0.00017 0.00140 -0.00092 0.00045 2.24796 A19 2.13573 0.00020 0.00142 0.00095 0.00237 2.13811 A20 2.16063 -0.00035 -0.00128 -0.00145 -0.00273 2.15790 A21 1.98644 0.00015 -0.00004 0.00057 0.00056 1.98700 A22 1.87619 -0.00010 -0.00011 0.00007 -0.00007 1.87612 A23 2.16354 -0.00014 -0.00111 0.00056 -0.00062 2.16293 A24 2.24338 0.00024 0.00122 -0.00041 0.00075 2.24413 A25 1.83786 0.00004 -0.00002 0.00006 0.00004 1.83791 A26 1.89951 -0.00023 -0.00002 -0.00039 -0.00040 1.89911 A27 1.89728 0.00019 0.00046 0.00001 0.00046 1.89773 A28 1.97714 0.00009 -0.00064 -0.00056 -0.00121 1.97593 A29 1.97767 -0.00013 -0.00041 -0.00012 -0.00052 1.97715 A30 1.87211 0.00005 0.00067 0.00096 0.00163 1.87374 A31 1.84224 0.00003 0.00028 -0.00051 -0.00020 1.84204 A32 1.89776 -0.00004 -0.00094 0.00026 -0.00068 1.89708 A33 1.89654 -0.00003 0.00060 -0.00073 -0.00014 1.89640 A34 1.97632 -0.00010 -0.00067 -0.00069 -0.00137 1.97495 A35 1.97670 0.00009 -0.00001 0.00044 0.00043 1.97713 A36 1.87197 0.00005 0.00072 0.00116 0.00188 1.87385 D1 0.00324 0.00001 0.00088 -0.00573 -0.00488 -0.00165 D2 -3.12919 -0.00003 -0.00006 -0.00494 -0.00503 -3.13422 D3 0.00023 0.00001 -0.00234 0.01048 0.00813 0.00836 D4 -0.00543 -0.00003 0.00078 -0.00043 0.00030 -0.00513 D5 -3.11035 -0.00002 -0.00462 0.00429 -0.00035 -3.11069 D6 3.12733 0.00002 0.00169 -0.00117 0.00048 3.12781 D7 0.02241 0.00003 -0.00372 0.00355 -0.00016 0.02225 D8 0.00541 0.00004 -0.00217 0.00684 0.00470 0.01011 D9 3.11429 -0.00001 0.00263 0.00243 0.00496 3.11924 D10 1.53399 0.00003 0.06130 -0.06208 -0.00077 1.53322 D11 -2.65259 -0.00032 0.05643 -0.06595 -0.00950 -2.66208 D12 -0.56359 -0.00024 0.05791 -0.06612 -0.00818 -0.57178 D13 -1.56664 0.00007 0.05529 -0.05664 -0.00139 -1.56802 D14 0.52997 -0.00028 0.05041 -0.06051 -0.01012 0.51986 D15 2.61897 -0.00020 0.05190 -0.06068 -0.00880 2.61017 D16 -0.00350 -0.00003 0.00279 -0.01070 -0.00793 -0.01143 D17 -1.43560 0.00016 0.02554 0.01080 0.03632 -1.39928 D18 1.73726 0.00010 0.01884 0.00783 0.02664 1.76390 D19 2.76184 0.00019 0.02720 0.01426 0.04147 2.80332 D20 -0.34849 0.00013 0.02050 0.01128 0.03180 -0.31669 D21 0.64937 0.00032 0.02535 0.01754 0.04289 0.69226 D22 -2.46096 0.00026 0.01865 0.01456 0.03322 -2.42775 D23 -3.10483 -0.00030 -0.00576 -0.00437 -0.01011 -3.11494 D24 0.00837 -0.00026 0.00035 -0.00171 -0.00137 0.00701 D25 0.02307 0.00031 -0.00317 0.00361 0.00047 0.02354 D26 3.13627 0.00035 0.00293 0.00628 0.00922 -3.13770 D27 -0.01322 0.00026 0.00107 -0.00181 -0.00073 -0.01395 D28 2.11180 0.00026 0.00029 -0.00264 -0.00235 2.10945 D29 -2.13768 0.00029 0.00132 -0.00170 -0.00038 -2.13807 D30 -3.14015 -0.00039 -0.00170 -0.01038 -0.01206 3.13097 D31 -1.01512 -0.00039 -0.00248 -0.01122 -0.01369 -1.02881 D32 1.01857 -0.00036 -0.00145 -0.01028 -0.01172 1.00686 D33 3.11306 0.00020 0.00454 0.00730 0.01186 3.12492 D34 -0.01644 0.00003 0.00508 -0.01018 -0.00508 -0.02152 D35 0.00032 0.00014 -0.00164 0.00455 0.00291 0.00323 D36 -3.12917 -0.00003 -0.00110 -0.01294 -0.01404 3.13998 D37 -0.00867 0.00003 0.00220 -0.00535 -0.00315 -0.01182 D38 2.11694 -0.00009 0.00106 -0.00631 -0.00526 2.11169 D39 -2.13407 -0.00007 0.00172 -0.00520 -0.00347 -2.13755 D40 3.12010 0.00020 0.00161 0.01320 0.01482 3.13492 D41 -1.03747 0.00009 0.00047 0.01224 0.01271 -1.02476 D42 0.99469 0.00011 0.00114 0.01336 0.01450 1.00919 D43 0.01310 -0.00017 -0.00196 0.00429 0.00233 0.01543 D44 -2.06096 -0.00009 -0.00062 0.00468 0.00405 -2.05691 D45 2.08587 -0.00014 -0.00105 0.00332 0.00227 2.08814 D46 -2.06074 0.00004 -0.00157 0.00503 0.00346 -2.05728 D47 2.14839 0.00012 -0.00023 0.00542 0.00518 2.15357 D48 0.01204 0.00006 -0.00066 0.00406 0.00340 0.01544 D49 2.08450 0.00001 -0.00164 0.00427 0.00263 2.08713 D50 0.01044 0.00009 -0.00030 0.00466 0.00435 0.01479 D51 -2.12591 0.00004 -0.00073 0.00330 0.00257 -2.12334 Item Value Threshold Converged? Maximum Force 0.005839 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.082027 0.001800 NO RMS Displacement 0.022567 0.001200 NO Predicted change in Energy=-1.261184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.840246 2.306360 0.148228 2 6 0 2.501804 1.075693 -0.179236 3 7 0 1.313592 1.103345 -0.813673 4 7 0 0.900882 2.393451 -0.874763 5 7 0 1.822212 3.097132 -0.306927 6 6 0 0.502219 0.008273 -1.339490 7 6 0 0.020901 -1.444896 0.626165 8 7 0 -0.396656 -0.533870 -0.349312 9 6 0 -1.762038 -0.222773 -0.286815 10 6 0 -1.191181 -1.820498 1.459873 11 6 0 -2.357022 -1.008020 0.870458 12 8 0 1.168689 -1.831893 0.732953 13 8 0 -2.316612 0.547168 -1.043358 14 1 0 3.056712 0.171855 0.020333 15 1 0 -0.088095 0.397867 -2.167385 16 1 0 1.176971 -0.775940 -1.681033 17 1 0 -1.342762 -2.901328 1.394603 18 1 0 -0.984577 -1.582778 2.506690 19 1 0 -2.794264 -0.304008 1.583580 20 1 0 -3.169121 -1.632240 0.488610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.317694 0.000000 3 N 2.168679 1.347264 0.000000 4 N 2.194363 2.187052 1.355890 0.000000 5 N 1.367070 2.136438 2.119121 1.290912 0.000000 6 C 3.600122 2.546353 1.460819 2.462515 3.514203 7 C 4.716890 3.627247 3.199643 4.214269 4.974475 8 N 4.334973 3.319742 2.412686 3.244829 4.255509 9 C 5.269421 4.458468 3.390527 3.779081 4.885594 10 C 5.916399 4.971191 4.471215 5.252106 6.032016 11 C 6.206314 5.389982 4.557145 5.022922 5.975326 12 O 4.501239 3.326161 3.320945 4.528798 5.079738 13 O 5.577438 4.923736 3.679738 3.713415 4.916758 14 H 2.149261 1.079201 2.145158 3.222466 3.191917 15 H 4.192803 3.334631 2.072430 2.575132 3.794287 16 H 3.951361 2.727475 2.074293 3.281972 4.159951 17 H 6.794926 5.751031 5.288677 6.182123 6.992410 18 H 5.942812 5.141645 4.849912 5.549737 6.139713 19 H 6.373536 5.749732 4.960035 5.193634 6.037684 20 H 7.193117 6.319677 5.410554 5.884718 6.921940 6 7 8 9 10 6 C 0.000000 7 C 2.491419 0.000000 8 N 1.443034 1.398527 0.000000 9 C 2.507662 2.346485 1.401769 0.000000 10 C 3.748125 1.518317 2.357930 2.435061 0.000000 11 C 3.753929 2.430032 2.357052 1.519836 1.538413 12 O 2.850512 1.215972 2.303577 3.495477 2.469317 13 O 2.885119 3.495653 2.310102 1.213556 3.624721 14 H 2.898501 3.492429 3.544070 4.844628 4.907784 15 H 1.088882 3.348369 2.066091 2.593033 4.392601 16 H 1.089463 2.665927 2.075664 3.299639 4.069956 17 H 4.398295 2.138053 3.088886 3.190238 1.093357 18 H 4.419854 2.136907 3.098808 3.202770 1.093171 19 H 4.416861 3.184873 3.088273 2.137865 2.210185 20 H 4.417236 3.198478 3.097595 2.137233 2.211570 11 12 13 14 15 11 C 0.000000 12 O 3.623301 0.000000 13 O 2.466361 4.578486 0.000000 14 H 5.605652 2.843847 5.490437 0.000000 15 H 4.043889 3.868243 2.500402 3.837578 0.000000 16 H 4.364983 2.634851 3.789771 2.706730 1.792973 17 H 2.210897 2.808711 4.334070 5.539715 5.014642 18 H 2.211608 2.800849 4.349003 5.058925 5.154960 19 H 1.093323 4.331627 2.802402 6.074874 4.678217 20 H 1.093144 4.349271 2.797056 6.498849 4.546247 16 17 18 19 20 16 H 0.000000 17 H 4.508423 0.000000 18 H 4.781246 1.761706 0.000000 19 H 5.162473 2.981382 2.400490 0.000000 20 H 4.932456 2.401457 2.974446 1.761726 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 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 7 0 3.245641 0.613920 -0.689684 2 6 0 2.249808 0.991465 0.086264 3 7 0 1.530907 -0.093678 0.433778 4 7 0 2.097603 -1.177227 -0.152066 5 7 0 3.120121 -0.742134 -0.809033 6 6 0 0.320860 -0.200121 1.245227 7 6 0 -1.371112 1.205305 0.075110 8 7 0 -0.881150 -0.046223 0.461751 9 6 0 -1.676168 -1.121003 0.040143 10 6 0 -2.659332 0.981383 -0.696665 11 6 0 -2.851442 -0.544577 -0.732102 12 8 0 -0.816774 2.253474 0.344628 13 8 0 -1.421313 -2.284365 0.273285 14 1 0 2.014786 1.995969 0.403140 15 1 0 0.312009 -1.187867 1.703425 16 1 0 0.356894 0.578807 2.006084 17 1 0 -3.471630 1.506257 -0.186657 18 1 0 -2.555762 1.427018 -1.689492 19 1 0 -2.840734 -0.955849 -1.745067 20 1 0 -3.778408 -0.874519 -0.255828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4961883 0.5967271 0.4827021 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.5685783040 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 3.245641 0.613920 -0.689684 2 C 2 1.925 1.100 2.249808 0.991465 0.086264 3 N 3 1.830 1.100 1.530907 -0.093678 0.433778 4 N 4 1.830 1.100 2.097603 -1.177227 -0.152066 5 N 5 1.830 1.100 3.120121 -0.742134 -0.809033 6 C 6 1.925 1.100 0.320860 -0.200121 1.245227 7 C 7 1.925 1.100 -1.371112 1.205305 0.075110 8 N 8 1.830 1.100 -0.881150 -0.046223 0.461751 9 C 9 1.925 1.100 -1.676168 -1.121003 0.040143 10 C 10 1.925 1.100 -2.659332 0.981383 -0.696665 11 C 11 1.925 1.100 -2.851442 -0.544577 -0.732102 12 O 12 1.750 1.100 -0.816774 2.253474 0.344628 13 O 13 1.750 1.100 -1.421313 -2.284365 0.273285 14 H 14 1.443 1.100 2.014786 1.995969 0.403140 15 H 15 1.443 1.100 0.312009 -1.187867 1.703425 16 H 16 1.443 1.100 0.356894 0.578807 2.006084 17 H 17 1.443 1.100 -3.471630 1.506257 -0.186657 18 H 18 1.443 1.100 -2.555762 1.427018 -1.689492 19 H 19 1.443 1.100 -2.840734 -0.955849 -1.745067 20 H 20 1.443 1.100 -3.778408 -0.874519 -0.255828 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=359685521. Error on total polarization charges = 0.00548 SCF Done: E(RB3LYP) = -657.064133286 A.U. after 10 cycles Convg = 0.9957D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 7 -0.000856241 0.000542414 -0.001648204 2 6 0.000841961 -0.000670445 0.001022569 3 7 -0.000436426 0.001462363 -0.000018685 4 7 0.000337061 -0.001831730 -0.001396294 5 7 0.000626612 -0.000015858 0.001915835 6 6 -0.000259626 0.000015275 -0.000164133 7 6 -0.000368704 -0.000619111 -0.000565726 8 7 0.000315405 -0.000471643 0.000102923 9 6 0.000060347 0.001373588 0.001055557 10 6 0.000040591 0.000312089 0.000274009 11 6 -0.000124827 -0.000474338 -0.000368715 12 8 0.000059049 0.000362284 0.000162991 13 8 -0.000057708 -0.000518472 -0.000398181 14 1 -0.000265955 0.000163532 0.000046489 15 1 -0.000059258 0.000018236 0.000256567 16 1 0.000073334 0.000340724 -0.000148301 17 1 0.000135054 0.000111460 -0.000039356 18 1 -0.000104089 -0.000131800 -0.000039729 19 1 0.000053598 0.000013579 -0.000239068 20 1 -0.000010179 0.000017854 0.000189451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001915835 RMS 0.000627748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001457611 RMS 0.000265610 Search for a local minimum. Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.32D-04 DEPred=-1.26D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.4072D+00 3.0979D-01 Trust test= 1.05D+00 RLast= 1.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00402 0.00661 0.01126 0.01288 Eigenvalues --- 0.01733 0.02043 0.02556 0.03464 0.03483 Eigenvalues --- 0.03834 0.03951 0.05147 0.05281 0.05595 Eigenvalues --- 0.05873 0.06662 0.08546 0.08604 0.09063 Eigenvalues --- 0.09952 0.11213 0.13094 0.15918 0.20874 Eigenvalues --- 0.22384 0.22692 0.24261 0.24996 0.25081 Eigenvalues --- 0.25320 0.27211 0.27949 0.29451 0.30428 Eigenvalues --- 0.32164 0.32167 0.32178 0.32204 0.32246 Eigenvalues --- 0.33692 0.35805 0.36495 0.37213 0.45946 Eigenvalues --- 0.46702 0.49257 0.51278 0.67250 0.69496 Eigenvalues --- 0.72858 0.88039 1.01156 1.02012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.36549508D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94795 0.49282 -0.09821 -0.90154 0.55898 Iteration 1 RMS(Cart)= 0.02881213 RMS(Int)= 0.00055338 Iteration 2 RMS(Cart)= 0.00066091 RMS(Int)= 0.00001843 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001843 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49008 -0.00012 0.00265 0.00025 0.00289 2.49297 R2 2.58339 -0.00099 0.00039 -0.00325 -0.00286 2.58053 R3 2.54596 0.00045 0.00144 0.00070 0.00213 2.54809 R4 2.03939 -0.00027 -0.00014 -0.00068 -0.00081 2.03858 R5 2.56226 -0.00146 -0.00024 -0.00401 -0.00424 2.55802 R6 2.76055 -0.00015 -0.00275 0.00200 -0.00075 2.75980 R7 2.43947 0.00067 0.00221 0.00257 0.00479 2.44426 R8 2.72694 0.00010 -0.00058 0.00158 0.00100 2.72794 R9 2.05769 -0.00015 -0.00046 0.00016 -0.00029 2.05740 R10 2.05879 -0.00016 -0.00004 -0.00053 -0.00057 2.05822 R11 2.64283 -0.00024 -0.00003 -0.00059 -0.00062 2.64221 R12 2.86920 -0.00004 0.00073 -0.00078 -0.00005 2.86915 R13 2.29785 -0.00004 0.00065 0.00017 0.00082 2.29868 R14 2.64896 0.00017 -0.00033 0.00028 -0.00005 2.64891 R15 2.87207 -0.00004 0.00087 -0.00080 0.00008 2.87215 R16 2.29329 -0.00006 0.00035 -0.00003 0.00032 2.29361 R17 2.90718 0.00000 -0.00012 0.00088 0.00076 2.90794 R18 2.06614 -0.00012 -0.00080 0.00035 -0.00045 2.06569 R19 2.06579 -0.00009 -0.00092 0.00036 -0.00057 2.06523 R20 2.06608 -0.00017 -0.00096 0.00037 -0.00059 2.06549 R21 2.06574 -0.00007 -0.00096 0.00048 -0.00048 2.06526 A1 1.84028 0.00045 0.00460 -0.00294 0.00163 1.84191 A2 1.90115 -0.00057 -0.00501 0.00271 -0.00233 1.89883 A3 2.21952 0.00037 0.00264 0.00107 0.00372 2.22324 A4 2.16247 0.00020 0.00236 -0.00375 -0.00138 2.16109 A5 1.88514 0.00032 0.00307 -0.00160 0.00148 1.88662 A6 2.27047 0.00018 -0.00384 0.00006 -0.00375 2.26672 A7 2.12702 -0.00050 0.00062 0.00154 0.00219 2.12921 A8 1.85626 0.00007 0.00049 0.00002 0.00053 1.85679 A9 1.94188 -0.00026 -0.00316 0.00187 -0.00128 1.94060 A10 1.96127 -0.00001 0.00021 0.00128 0.00149 1.96275 A11 1.88239 0.00004 -0.00191 -0.00078 -0.00268 1.87971 A12 1.88435 -0.00021 -0.00015 0.00159 0.00143 1.88577 A13 1.89488 -0.00005 -0.00142 -0.00174 -0.00317 1.89170 A14 1.90760 0.00021 0.00146 0.00098 0.00243 1.91003 A15 1.93366 0.00002 0.00187 -0.00139 0.00049 1.93414 A16 1.88157 0.00006 0.00051 -0.00030 0.00018 1.88175 A17 2.15364 -0.00015 -0.00146 0.00114 -0.00033 2.15332 A18 2.24796 0.00009 0.00098 -0.00083 0.00015 2.24811 A19 2.13811 0.00009 -0.00061 0.00172 0.00112 2.13923 A20 2.15790 -0.00008 0.00088 -0.00207 -0.00119 2.15671 A21 1.98700 -0.00001 -0.00022 0.00038 0.00016 1.98716 A22 1.87612 -0.00003 0.00004 0.00001 0.00000 1.87611 A23 2.16293 -0.00004 -0.00139 0.00090 -0.00056 2.16237 A24 2.24413 0.00008 0.00132 -0.00082 0.00043 2.24456 A25 1.83791 -0.00001 -0.00055 0.00036 -0.00020 1.83771 A26 1.89911 -0.00014 0.00055 -0.00153 -0.00098 1.89812 A27 1.89773 0.00012 0.00013 0.00087 0.00100 1.89874 A28 1.97593 0.00006 -0.00053 -0.00049 -0.00103 1.97490 A29 1.97715 0.00000 -0.00035 0.00094 0.00059 1.97775 A30 1.87374 -0.00004 0.00078 -0.00018 0.00060 1.87435 A31 1.84204 -0.00001 0.00020 -0.00036 -0.00016 1.84188 A32 1.89708 -0.00017 -0.00044 -0.00153 -0.00197 1.89511 A33 1.89640 0.00016 0.00034 0.00130 0.00164 1.89804 A34 1.97495 0.00011 -0.00082 0.00044 -0.00039 1.97456 A35 1.97713 -0.00005 -0.00016 0.00026 0.00010 1.97723 A36 1.87385 -0.00004 0.00088 -0.00015 0.00074 1.87459 D1 -0.00165 0.00042 0.00126 0.00502 0.00627 0.00462 D2 -3.13422 0.00029 0.00175 0.00204 0.00376 -3.13046 D3 0.00836 -0.00064 -0.00235 -0.00642 -0.00876 -0.00040 D4 -0.00513 -0.00009 0.00018 -0.00215 -0.00200 -0.00713 D5 -3.11069 -0.00010 0.00295 -0.00234 0.00059 -3.11010 D6 3.12781 0.00003 -0.00028 0.00074 0.00043 3.12824 D7 0.02225 0.00003 0.00249 0.00055 0.00302 0.02527 D8 0.01011 -0.00030 -0.00160 -0.00186 -0.00342 0.00669 D9 3.11924 -0.00028 -0.00408 -0.00172 -0.00590 3.11334 D10 1.53322 -0.00009 -0.03397 -0.03010 -0.06406 1.46916 D11 -2.66208 -0.00014 -0.03688 -0.03200 -0.06885 -2.73094 D12 -0.57178 -0.00022 -0.03581 -0.03319 -0.06898 -0.64076 D13 -1.56802 -0.00012 -0.03085 -0.03025 -0.06113 -1.62915 D14 0.51986 -0.00016 -0.03376 -0.03215 -0.06592 0.45394 D15 2.61017 -0.00024 -0.03268 -0.03334 -0.06604 2.54412 D16 -0.01143 0.00059 0.00244 0.00508 0.00752 -0.00391 D17 -1.39928 0.00008 0.00887 0.00854 0.01739 -1.38189 D18 1.76390 0.00007 0.00486 0.00620 0.01104 1.77494 D19 2.80332 0.00008 0.01202 0.00986 0.02190 2.82521 D20 -0.31669 0.00006 0.00802 0.00752 0.01555 -0.30115 D21 0.69226 -0.00004 0.00976 0.01202 0.02179 0.71405 D22 -2.42775 -0.00006 0.00575 0.00968 0.01544 -2.41231 D23 -3.11494 0.00000 0.00081 0.00379 0.00462 -3.11032 D24 0.00701 0.00001 0.00450 0.00589 0.01039 0.01739 D25 0.02354 0.00019 -0.00042 0.00369 0.00329 0.02683 D26 -3.13770 0.00021 0.00327 0.00579 0.00906 -3.12864 D27 -0.01395 0.00012 -0.00331 0.00048 -0.00283 -0.01678 D28 2.10945 0.00012 -0.00396 -0.00071 -0.00468 2.10477 D29 -2.13807 0.00006 -0.00265 -0.00129 -0.00395 -2.14202 D30 3.13097 -0.00008 -0.00200 0.00058 -0.00140 3.12957 D31 -1.02881 -0.00008 -0.00265 -0.00061 -0.00325 -1.03206 D32 1.00686 -0.00014 -0.00135 -0.00119 -0.00253 1.00433 D33 3.12492 -0.00013 -0.00004 -0.00760 -0.00762 3.11730 D34 -0.02152 0.00028 0.00369 0.01005 0.01376 -0.00776 D35 0.00323 -0.00015 -0.00370 -0.00978 -0.01348 -0.01025 D36 3.13998 0.00026 0.00003 0.00788 0.00790 -3.13531 D37 -0.01182 0.00021 0.00133 0.00936 0.01069 -0.00114 D38 2.11169 0.00024 0.00023 0.00885 0.00908 2.12077 D39 -2.13755 0.00020 0.00123 0.00855 0.00978 -2.12777 D40 3.13492 -0.00022 -0.00264 -0.00939 -0.01202 3.12290 D41 -1.02476 -0.00019 -0.00373 -0.00989 -0.01362 -1.03838 D42 1.00919 -0.00024 -0.00274 -0.01019 -0.01293 0.99627 D43 0.01543 -0.00020 0.00117 -0.00589 -0.00472 0.01070 D44 -2.05691 -0.00005 0.00204 -0.00404 -0.00201 -2.05892 D45 2.08814 -0.00004 0.00162 -0.00439 -0.00277 2.08538 D46 -2.05728 -0.00006 0.00115 -0.00399 -0.00284 -2.06012 D47 2.15357 0.00009 0.00201 -0.00214 -0.00012 2.15345 D48 0.01544 0.00010 0.00160 -0.00249 -0.00088 0.01455 D49 2.08713 -0.00006 0.00079 -0.00409 -0.00331 2.08383 D50 0.01479 0.00009 0.00166 -0.00224 -0.00059 0.01421 D51 -2.12334 0.00010 0.00124 -0.00259 -0.00135 -2.12469 Item Value Threshold Converged? Maximum Force 0.001458 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.139914 0.001800 NO RMS Displacement 0.028788 0.001200 NO Predicted change in Energy=-7.824642D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.840779 2.290977 0.162430 2 6 0 2.478183 1.060371 -0.144962 3 7 0 1.313441 1.107147 -0.822715 4 7 0 0.940964 2.404143 -0.929555 5 7 0 1.860816 3.097598 -0.341340 6 6 0 0.490989 0.020177 -1.347024 7 6 0 0.028240 -1.432999 0.624273 8 7 0 -0.399377 -0.527302 -0.351337 9 6 0 -1.765180 -0.220102 -0.279985 10 6 0 -1.179082 -1.820698 1.459299 11 6 0 -2.353198 -1.017440 0.872629 12 8 0 1.180323 -1.808905 0.729378 13 8 0 -2.328777 0.539334 -1.040739 14 1 0 2.997305 0.145506 0.094373 15 1 0 -0.109830 0.422642 -2.160882 16 1 0 1.156626 -0.762804 -1.707785 17 1 0 -1.321346 -2.902329 1.390441 18 1 0 -0.973540 -1.584248 2.506301 19 1 0 -2.796473 -0.320136 1.588132 20 1 0 -3.158964 -1.648031 0.488568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.319225 0.000000 3 N 2.169037 1.348392 0.000000 4 N 2.194205 2.187316 1.353645 0.000000 5 N 1.365558 2.137755 2.119725 1.293446 0.000000 6 C 3.599513 2.544778 1.460422 2.461718 3.515444 7 C 4.689527 3.579223 3.193408 4.239234 4.981671 8 N 4.324958 3.292970 2.413994 3.274786 4.271823 9 C 5.264609 4.434408 3.396182 3.825156 4.915154 10 C 5.894660 4.924409 4.471301 5.296272 6.055817 11 C 6.198984 5.356775 4.564242 5.080020 6.013748 12 O 4.459549 3.268281 3.306066 4.534217 5.067867 13 O 5.589291 4.917394 3.692655 3.765778 4.958484 14 H 2.152249 1.078771 2.145040 3.221553 3.193164 15 H 4.194586 3.341922 2.070010 2.558649 3.788083 16 H 3.957227 2.740966 2.074766 3.268288 4.155208 17 H 6.767696 5.700603 5.283565 6.217642 7.008876 18 H 5.921159 5.092897 4.853477 5.601580 6.169466 19 H 6.374100 5.721138 4.974004 5.265822 6.090493 20 H 7.184640 6.286034 5.414136 5.936379 6.957581 6 7 8 9 10 6 C 0.000000 7 C 2.492361 0.000000 8 N 1.443564 1.398198 0.000000 9 C 2.507310 2.346307 1.401742 0.000000 10 C 3.748787 1.518291 2.357799 2.435268 0.000000 11 C 3.754052 2.430147 2.357063 1.519879 1.538816 12 O 2.851695 1.216408 2.303455 3.495583 2.469760 13 O 2.883473 3.495409 2.309885 1.213725 3.625154 14 H 2.893951 3.404089 3.491243 4.791146 4.813646 15 H 1.088727 3.349560 2.064142 2.586711 4.391080 16 H 1.089164 2.675988 2.077632 3.296982 4.074935 17 H 4.395374 2.137130 3.086190 3.190871 1.093117 18 H 4.423476 2.137398 3.100467 3.201715 1.092872 19 H 4.420222 3.185356 3.090393 2.136219 2.210031 20 H 4.412989 3.197330 3.094639 2.138291 2.211801 11 12 13 14 15 11 C 0.000000 12 O 3.623908 0.000000 13 O 2.466803 4.578354 0.000000 14 H 5.530462 2.743060 5.459920 0.000000 15 H 4.038406 3.872712 2.488386 3.849320 0.000000 16 H 4.363742 2.652292 3.780019 2.731465 1.792899 17 H 2.210352 2.809079 4.332504 5.442411 5.013491 18 H 2.212151 2.801260 4.350604 4.957526 5.153271 19 H 1.093009 4.332297 2.805065 6.001334 4.671710 20 H 1.092889 4.348940 2.795094 6.424314 4.539216 16 17 18 19 20 16 H 0.000000 17 H 4.507429 0.000000 18 H 4.792797 1.761661 0.000000 19 H 5.165851 2.980403 2.400853 0.000000 20 H 4.922591 2.400724 2.975129 1.761745 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 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 7 0 3.227283 0.637516 -0.696414 2 6 0 2.212036 0.997118 0.065371 3 7 0 1.531220 -0.107581 0.431826 4 7 0 2.138503 -1.180465 -0.127173 5 7 0 3.148082 -0.722290 -0.793378 6 6 0 0.319902 -0.236644 1.237358 7 6 0 -1.361237 1.201910 0.090102 8 7 0 -0.882145 -0.059078 0.457980 9 6 0 -1.683498 -1.120989 0.016323 10 6 0 -2.656110 1.001281 -0.676878 11 6 0 -2.862058 -0.522622 -0.734001 12 8 0 -0.794762 2.241074 0.370982 13 8 0 -1.441652 -2.289416 0.238624 14 1 0 1.937443 1.997467 0.361425 15 1 0 0.309456 -1.239486 1.661063 16 1 0 0.356155 0.515644 2.024142 17 1 0 -3.459966 1.524269 -0.152279 18 1 0 -2.556035 1.461524 -1.663048 19 1 0 -2.863151 -0.917904 -1.753030 20 1 0 -3.787401 -0.851817 -0.254651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5002391 0.5961816 0.4817596 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.6032984501 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 3.227283 0.637516 -0.696414 2 C 2 1.925 1.100 2.212036 0.997118 0.065371 3 N 3 1.830 1.100 1.531220 -0.107581 0.431826 4 N 4 1.830 1.100 2.138503 -1.180465 -0.127173 5 N 5 1.830 1.100 3.148082 -0.722290 -0.793378 6 C 6 1.925 1.100 0.319902 -0.236644 1.237358 7 C 7 1.925 1.100 -1.361237 1.201910 0.090102 8 N 8 1.830 1.100 -0.882145 -0.059078 0.457980 9 C 9 1.925 1.100 -1.683498 -1.120989 0.016323 10 C 10 1.925 1.100 -2.656110 1.001281 -0.676878 11 C 11 1.925 1.100 -2.862058 -0.522622 -0.734001 12 O 12 1.750 1.100 -0.794762 2.241074 0.370982 13 O 13 1.750 1.100 -1.441652 -2.289416 0.238624 14 H 14 1.443 1.100 1.937443 1.997467 0.361425 15 H 15 1.443 1.100 0.309456 -1.239486 1.661063 16 H 16 1.443 1.100 0.356155 0.515644 2.024142 17 H 17 1.443 1.100 -3.459966 1.524269 -0.152279 18 H 18 1.443 1.100 -2.556035 1.461524 -1.663048 19 H 19 1.443 1.100 -2.863151 -0.917904 -1.753030 20 H 20 1.443 1.100 -3.787401 -0.851817 -0.254651 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=359689141. Error on total polarization charges = 0.00546 SCF Done: E(RB3LYP) = -657.064177914 A.U. after 11 cycles Convg = 0.3678D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 7 -0.001210650 -0.001094785 -0.000598133 2 6 0.000719162 0.001363044 0.000103342 3 7 0.001033987 0.000601268 0.000872924 4 7 0.000284175 0.000037650 0.000160585 5 7 -0.000234773 -0.001112736 -0.000362607 6 6 -0.000754147 0.000262489 -0.000312086 7 6 -0.000139218 -0.000769589 -0.000673218 8 7 0.000921730 0.000359326 0.000641324 9 6 -0.000822079 -0.000924049 -0.001115966 10 6 -0.000049243 0.000496412 -0.000022719 11 6 0.000495388 0.000429863 0.000330221 12 8 -0.000335287 0.000294261 0.000222196 13 8 0.000262892 0.000177046 0.000557305 14 1 -0.000127376 0.000031900 0.000115132 15 1 0.000026901 0.000001287 -0.000009579 16 1 0.000103224 -0.000008334 -0.000080978 17 1 0.000117628 -0.000065104 0.000016752 18 1 -0.000067799 -0.000101048 0.000122631 19 1 -0.000184452 -0.000060512 0.000105918 20 1 -0.000040065 0.000081610 -0.000073045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363044 RMS 0.000527659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001611034 RMS 0.000282856 Search for a local minimum. Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -4.46D-05 DEPred=-7.82D-05 R= 5.70D-01 SS= 1.41D+00 RLast= 1.73D-01 DXNew= 2.4072D+00 5.1902D-01 Trust test= 5.70D-01 RLast= 1.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00405 0.00748 0.01135 0.01536 Eigenvalues --- 0.01735 0.02043 0.03143 0.03476 0.03498 Eigenvalues --- 0.03907 0.04048 0.05033 0.05282 0.05614 Eigenvalues --- 0.05630 0.06666 0.08566 0.08602 0.08962 Eigenvalues --- 0.09962 0.11307 0.13009 0.15852 0.21297 Eigenvalues --- 0.22310 0.22694 0.23925 0.25001 0.25089 Eigenvalues --- 0.25580 0.26958 0.27381 0.29449 0.30428 Eigenvalues --- 0.32164 0.32173 0.32179 0.32201 0.32248 Eigenvalues --- 0.33677 0.35818 0.36500 0.37159 0.45629 Eigenvalues --- 0.46710 0.49292 0.51103 0.67327 0.70893 Eigenvalues --- 0.74593 0.89935 1.01153 1.02785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.40247405D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.75924 0.46644 -0.08914 0.07758 -0.21412 Iteration 1 RMS(Cart)= 0.02394438 RMS(Int)= 0.00040546 Iteration 2 RMS(Cart)= 0.00047838 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000682 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49297 -0.00161 -0.00049 -0.00075 -0.00124 2.49173 R2 2.58053 -0.00054 0.00193 -0.00174 0.00019 2.58072 R3 2.54809 -0.00028 -0.00074 0.00060 -0.00014 2.54795 R4 2.03858 -0.00006 0.00016 -0.00058 -0.00042 2.03816 R5 2.55802 -0.00062 0.00235 -0.00207 0.00028 2.55830 R6 2.75980 0.00023 -0.00103 0.00056 -0.00048 2.75932 R7 2.44426 -0.00115 -0.00229 0.00074 -0.00155 2.44271 R8 2.72794 0.00001 0.00035 0.00024 0.00059 2.72853 R9 2.05740 0.00000 -0.00017 -0.00018 -0.00035 2.05704 R10 2.05822 0.00009 0.00004 -0.00014 -0.00009 2.05813 R11 2.64221 -0.00014 -0.00023 -0.00030 -0.00053 2.64168 R12 2.86915 -0.00006 0.00008 -0.00027 -0.00019 2.86896 R13 2.29868 -0.00039 0.00027 -0.00018 0.00009 2.29877 R14 2.64891 0.00034 -0.00033 0.00074 0.00041 2.64932 R15 2.87215 -0.00011 0.00018 -0.00035 -0.00017 2.87198 R16 2.29361 -0.00036 0.00005 -0.00022 -0.00017 2.29343 R17 2.90794 -0.00016 0.00017 -0.00040 -0.00023 2.90771 R18 2.06569 0.00005 -0.00009 0.00002 -0.00007 2.06562 R19 2.06523 0.00008 -0.00008 -0.00008 -0.00017 2.06506 R20 2.06549 0.00011 -0.00009 -0.00001 -0.00010 2.06539 R21 2.06526 0.00001 -0.00014 -0.00011 -0.00025 2.06501 A1 1.84191 0.00028 -0.00076 0.00155 0.00080 1.84271 A2 1.89883 -0.00036 0.00101 -0.00198 -0.00097 1.89786 A3 2.22324 0.00021 -0.00038 0.00188 0.00150 2.22474 A4 2.16109 0.00015 -0.00064 0.00010 -0.00055 2.16054 A5 1.88662 0.00030 -0.00084 0.00149 0.00064 1.88726 A6 2.26672 0.00077 -0.00039 0.00202 0.00160 2.26832 A7 2.12921 -0.00107 0.00116 -0.00344 -0.00230 2.12690 A8 1.85679 -0.00042 0.00021 -0.00063 -0.00041 1.85638 A9 1.94060 0.00020 0.00036 -0.00041 -0.00005 1.94055 A10 1.96275 0.00007 0.00097 0.00038 0.00134 1.96409 A11 1.87971 -0.00010 -0.00150 -0.00096 -0.00245 1.87725 A12 1.88577 0.00000 0.00110 -0.00033 0.00077 1.88654 A13 1.89170 0.00002 0.00058 -0.00089 -0.00030 1.89140 A14 1.91003 0.00002 -0.00140 0.00182 0.00042 1.91045 A15 1.93414 -0.00001 0.00026 -0.00007 0.00019 1.93434 A16 1.88175 0.00009 0.00021 0.00017 0.00039 1.88214 A17 2.15332 0.00005 -0.00004 0.00003 0.00000 2.15332 A18 2.24811 -0.00014 -0.00019 -0.00020 -0.00038 2.24773 A19 2.13923 0.00040 -0.00086 0.00171 0.00085 2.14008 A20 2.15671 -0.00024 0.00087 -0.00137 -0.00050 2.15621 A21 1.98716 -0.00016 -0.00002 -0.00036 -0.00038 1.98678 A22 1.87611 0.00003 0.00008 0.00005 0.00012 1.87624 A23 2.16237 0.00001 -0.00014 -0.00004 -0.00018 2.16219 A24 2.24456 -0.00003 0.00010 0.00009 0.00019 2.24475 A25 1.83771 0.00005 -0.00022 0.00013 -0.00010 1.83761 A26 1.89812 -0.00011 0.00019 -0.00054 -0.00034 1.89778 A27 1.89874 0.00006 -0.00006 0.00035 0.00029 1.89903 A28 1.97490 0.00010 0.00006 0.00036 0.00042 1.97532 A29 1.97775 -0.00004 -0.00024 0.00050 0.00026 1.97801 A30 1.87435 -0.00005 0.00027 -0.00080 -0.00053 1.87382 A31 1.84188 0.00000 -0.00006 0.00000 -0.00007 1.84181 A32 1.89511 0.00015 0.00053 0.00050 0.00103 1.89614 A33 1.89804 -0.00014 -0.00049 -0.00038 -0.00087 1.89717 A34 1.97456 -0.00004 -0.00036 0.00071 0.00035 1.97491 A35 1.97723 0.00009 0.00006 0.00005 0.00011 1.97733 A36 1.87459 -0.00006 0.00032 -0.00086 -0.00054 1.87405 D1 0.00462 -0.00009 -0.00206 0.00164 -0.00043 0.00419 D2 -3.13046 0.00007 -0.00085 0.00339 0.00253 -3.12793 D3 -0.00040 0.00008 0.00345 -0.00357 -0.00012 -0.00052 D4 -0.00713 0.00006 0.00012 0.00068 0.00080 -0.00632 D5 -3.11010 0.00005 0.00390 -0.00119 0.00268 -3.10742 D6 3.12824 -0.00009 -0.00104 -0.00098 -0.00202 3.12623 D7 0.02527 -0.00010 0.00273 -0.00285 -0.00014 0.02513 D8 0.00669 -0.00001 0.00199 -0.00284 -0.00085 0.00585 D9 3.11334 0.00005 -0.00140 -0.00102 -0.00245 3.11089 D10 1.46916 0.00001 -0.03841 -0.00936 -0.04776 1.42140 D11 -2.73094 0.00001 -0.03808 -0.01085 -0.04893 -2.77987 D12 -0.64076 -0.00007 -0.03799 -0.01165 -0.04965 -0.69040 D13 -1.62915 -0.00005 -0.03417 -0.01156 -0.04573 -1.67488 D14 0.45394 -0.00005 -0.03385 -0.01306 -0.04690 0.40704 D15 2.54412 -0.00012 -0.03375 -0.01386 -0.04761 2.49651 D16 -0.00391 -0.00005 -0.00336 0.00397 0.00060 -0.00331 D17 -1.38189 -0.00016 -0.00559 -0.00193 -0.00752 -1.38941 D18 1.77494 -0.00008 -0.00451 -0.00040 -0.00490 1.77003 D19 2.82521 -0.00008 -0.00471 -0.00039 -0.00510 2.82012 D20 -0.30115 0.00000 -0.00363 0.00114 -0.00248 -0.30363 D21 0.71405 -0.00010 -0.00453 -0.00086 -0.00540 0.70865 D22 -2.41231 -0.00001 -0.00345 0.00067 -0.00278 -2.41509 D23 -3.11032 -0.00013 -0.00150 0.00098 -0.00051 -3.11083 D24 0.01739 -0.00020 -0.00247 -0.00043 -0.00290 0.01450 D25 0.02683 0.00009 0.00346 -0.00047 0.00299 0.02983 D26 -3.12864 0.00002 0.00249 -0.00188 0.00061 -3.12803 D27 -0.01678 0.00007 0.00000 -0.00236 -0.00236 -0.01914 D28 2.10477 0.00016 0.00004 -0.00215 -0.00211 2.10267 D29 -2.14202 0.00007 0.00044 -0.00321 -0.00277 -2.14478 D30 3.12957 -0.00016 -0.00531 -0.00081 -0.00612 3.12346 D31 -1.03206 -0.00008 -0.00526 -0.00060 -0.00586 -1.03792 D32 1.00433 -0.00017 -0.00486 -0.00166 -0.00652 0.99781 D33 3.11730 0.00017 0.00289 0.00169 0.00459 3.12189 D34 -0.00776 -0.00020 -0.00507 -0.00464 -0.00971 -0.01746 D35 -0.01025 0.00025 0.00389 0.00309 0.00699 -0.00327 D36 -3.13531 -0.00013 -0.00406 -0.00325 -0.00731 3.14057 D37 -0.00114 -0.00018 -0.00360 -0.00435 -0.00795 -0.00909 D38 2.12077 -0.00015 -0.00378 -0.00325 -0.00703 2.11374 D39 -2.12777 -0.00022 -0.00338 -0.00420 -0.00758 -2.13535 D40 3.12290 0.00022 0.00484 0.00238 0.00723 3.13012 D41 -1.03838 0.00025 0.00467 0.00348 0.00815 -1.03023 D42 0.99627 0.00018 0.00507 0.00253 0.00760 1.00387 D43 0.01070 0.00006 0.00216 0.00402 0.00618 0.01688 D44 -2.05892 -0.00009 0.00175 0.00302 0.00477 -2.05415 D45 2.08538 -0.00005 0.00155 0.00358 0.00513 2.09051 D46 -2.06012 0.00011 0.00204 0.00439 0.00643 -2.05368 D47 2.15345 -0.00004 0.00163 0.00340 0.00503 2.15847 D48 0.01455 0.00000 0.00143 0.00396 0.00539 0.01994 D49 2.08383 0.00014 0.00181 0.00480 0.00661 2.09044 D50 0.01421 -0.00001 0.00140 0.00380 0.00520 0.01941 D51 -2.12469 0.00003 0.00120 0.00436 0.00557 -2.11912 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.136483 0.001800 NO RMS Displacement 0.023982 0.001200 NO Predicted change in Energy=-2.251705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.824051 2.295757 0.174054 2 6 0 2.455398 1.062902 -0.113672 3 7 0 1.313740 1.108085 -0.829587 4 7 0 0.962949 2.406761 -0.981699 5 7 0 1.872236 3.102292 -0.381435 6 6 0 0.490324 0.021025 -1.351491 7 6 0 0.031014 -1.442283 0.613877 8 7 0 -0.397010 -0.528997 -0.354046 9 6 0 -1.761896 -0.218465 -0.275669 10 6 0 -1.173475 -1.829098 1.453212 11 6 0 -2.346020 -1.014214 0.879900 12 8 0 1.182462 -1.821887 0.713024 13 8 0 -2.324347 0.553198 -1.024729 14 1 0 2.951826 0.147326 0.166596 15 1 0 -0.113322 0.426138 -2.161685 16 1 0 1.154539 -0.760882 -1.717017 17 1 0 -1.322297 -2.909303 1.376863 18 1 0 -0.960280 -1.602535 2.500776 19 1 0 -2.777848 -0.316285 1.601686 20 1 0 -3.160143 -1.636635 0.500540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.318569 0.000000 3 N 2.167695 1.348316 0.000000 4 N 2.193579 2.187882 1.353792 0.000000 5 N 1.365657 2.137963 2.118873 1.292626 0.000000 6 C 3.598330 2.545431 1.460170 2.460052 3.513531 7 C 4.686944 3.561308 3.198960 4.269602 5.003390 8 N 4.316637 3.275385 2.415127 3.295771 4.282113 9 C 5.249236 4.410636 3.395011 3.849035 4.923975 10 C 5.884801 4.897704 4.474868 5.332504 6.079547 11 C 6.179301 5.324961 4.562931 5.110567 6.027460 12 O 4.465456 3.259725 3.313853 4.560892 5.091284 13 O 5.565931 4.892420 3.685330 3.774104 4.952072 14 H 2.152240 1.078550 2.144473 3.221686 3.193380 15 H 4.192769 3.346363 2.067859 2.544325 3.778032 16 H 3.963138 2.754838 2.075069 3.257508 4.150058 17 H 6.762514 5.680765 5.287392 6.248656 7.031069 18 H 5.910285 5.060311 4.859006 5.648087 6.202071 19 H 6.343671 5.677276 4.967998 5.299285 6.102681 20 H 7.168045 6.260915 5.414642 5.962044 6.968511 6 7 8 9 10 6 C 0.000000 7 C 2.492971 0.000000 8 N 1.443877 1.397916 0.000000 9 C 2.507437 2.345964 1.401959 0.000000 10 C 3.749338 1.518191 2.357825 2.435036 0.000000 11 C 3.754420 2.429877 2.357265 1.519788 1.538695 12 O 2.852648 1.216455 2.303244 3.495385 2.469487 13 O 2.883115 3.494953 2.309889 1.213633 3.624917 14 H 2.894742 3.355303 3.455891 4.748534 4.751815 15 H 1.088540 3.348966 2.064054 2.586575 4.390614 16 H 1.089114 2.675759 2.078164 3.298075 4.075670 17 H 4.395035 2.136761 3.085135 3.188215 1.093078 18 H 4.424947 2.137460 3.101575 3.204197 1.092783 19 H 4.417689 3.183291 3.088450 2.136864 2.210126 20 H 4.416306 3.199078 3.097109 2.137475 2.211668 11 12 13 14 15 11 C 0.000000 12 O 3.623585 0.000000 13 O 2.466751 4.578048 0.000000 14 H 5.470388 2.703153 5.424204 0.000000 15 H 4.038663 3.872548 2.489467 3.859243 0.000000 16 H 4.366013 2.651719 3.782686 2.757369 1.792823 17 H 2.210507 2.810155 4.331358 5.392203 5.010800 18 H 2.212156 2.799199 4.351671 4.880060 5.154745 19 H 1.092957 4.329042 2.803519 5.924827 4.670530 20 H 1.092757 4.351745 2.796491 6.375751 4.541541 16 17 18 19 20 16 H 0.000000 17 H 4.508052 0.000000 18 H 4.792768 1.761215 0.000000 19 H 5.164797 2.982099 2.401323 0.000000 20 H 4.929603 2.401105 2.973467 1.761248 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 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 7 0 3.208195 0.653629 -0.720027 2 6 0 2.181539 1.011656 0.025908 3 7 0 1.532574 -0.098520 0.431263 4 7 0 2.172805 -1.173343 -0.086048 5 7 0 3.169458 -0.710675 -0.766860 6 6 0 0.322068 -0.236103 1.236150 7 6 0 -1.374197 1.195845 0.101639 8 7 0 -0.882138 -0.062996 0.458525 9 6 0 -1.674767 -1.128992 0.010328 10 6 0 -2.666804 0.989040 -0.667321 11 6 0 -2.855423 -0.536272 -0.740999 12 8 0 -0.816738 2.238259 0.388650 13 8 0 -1.417426 -2.296948 0.216627 14 1 0 1.874961 2.013246 0.283003 15 1 0 0.318556 -1.240882 1.654868 16 1 0 0.354464 0.512656 2.026391 17 1 0 -3.476073 1.497480 -0.136856 18 1 0 -2.572588 1.461363 -1.648244 19 1 0 -2.847548 -0.921364 -1.763837 20 1 0 -3.779218 -0.880703 -0.269738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4996290 0.5962256 0.4814237 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.6214356186 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 3.208195 0.653629 -0.720027 2 C 2 1.925 1.100 2.181539 1.011656 0.025908 3 N 3 1.830 1.100 1.532574 -0.098520 0.431263 4 N 4 1.830 1.100 2.172805 -1.173343 -0.086048 5 N 5 1.830 1.100 3.169458 -0.710675 -0.766860 6 C 6 1.925 1.100 0.322068 -0.236103 1.236150 7 C 7 1.925 1.100 -1.374197 1.195845 0.101639 8 N 8 1.830 1.100 -0.882138 -0.062996 0.458525 9 C 9 1.925 1.100 -1.674767 -1.128992 0.010328 10 C 10 1.925 1.100 -2.666804 0.989040 -0.667321 11 C 11 1.925 1.100 -2.855423 -0.536272 -0.740999 12 O 12 1.750 1.100 -0.816738 2.238259 0.388650 13 O 13 1.750 1.100 -1.417426 -2.296948 0.216627 14 H 14 1.443 1.100 1.874961 2.013246 0.283003 15 H 15 1.443 1.100 0.318556 -1.240882 1.654868 16 H 16 1.443 1.100 0.354464 0.512656 2.026391 17 H 17 1.443 1.100 -3.476073 1.497480 -0.136856 18 H 18 1.443 1.100 -2.572588 1.461363 -1.648244 19 H 19 1.443 1.100 -2.847548 -0.921364 -1.763837 20 H 20 1.443 1.100 -3.779218 -0.880703 -0.269738 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=359739838. Error on total polarization charges = 0.00546 SCF Done: E(RB3LYP) = -657.064193542 A.U. after 10 cycles Convg = 0.7120D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 7 -0.000694079 -0.000374707 -0.000224129 2 6 0.000370538 0.001258055 -0.000131552 3 7 0.000247910 0.000467972 0.000681756 4 7 0.000003505 -0.000397536 0.000321313 5 7 0.000358340 -0.000654021 -0.000205422 6 6 -0.000619247 -0.000065274 -0.000457816 7 6 -0.000049515 -0.000498773 -0.000382232 8 7 0.000786296 0.000081775 0.000173264 9 6 -0.000337457 0.000673479 0.000213962 10 6 -0.000038778 0.000386424 -0.000108633 11 6 0.000286318 -0.000220395 -0.000219101 12 8 -0.000197246 0.000154058 0.000207177 13 8 0.000071502 -0.000375909 0.000024976 14 1 -0.000022668 -0.000157548 0.000079458 15 1 0.000036885 0.000040696 -0.000140798 16 1 -0.000002904 -0.000189206 -0.000016072 17 1 0.000036077 -0.000110738 -0.000013375 18 1 -0.000016754 -0.000045753 0.000148262 19 1 -0.000073438 0.000091310 0.000018959 20 1 -0.000145284 -0.000063909 0.000030001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258055 RMS 0.000342541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000817322 RMS 0.000178962 Search for a local minimum. Step number 11 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.56D-05 DEPred=-2.25D-05 R= 6.94D-01 SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.4072D+00 3.6624D-01 Trust test= 6.94D-01 RLast= 1.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00408 0.00762 0.01161 0.01708 Eigenvalues --- 0.01917 0.02083 0.03194 0.03442 0.03548 Eigenvalues --- 0.03979 0.04094 0.04899 0.05281 0.05594 Eigenvalues --- 0.05701 0.06663 0.08543 0.08602 0.09008 Eigenvalues --- 0.09970 0.11270 0.12999 0.15824 0.21317 Eigenvalues --- 0.21861 0.22694 0.23334 0.24962 0.25020 Eigenvalues --- 0.25349 0.26668 0.27309 0.29453 0.30423 Eigenvalues --- 0.32164 0.32174 0.32189 0.32196 0.32245 Eigenvalues --- 0.33655 0.35809 0.36694 0.37558 0.45572 Eigenvalues --- 0.46697 0.49211 0.51267 0.67325 0.70294 Eigenvalues --- 0.73447 0.87759 1.01157 1.02230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.97123476D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73865 0.19184 0.03879 -0.06670 0.09743 Iteration 1 RMS(Cart)= 0.00887464 RMS(Int)= 0.00005628 Iteration 2 RMS(Cart)= 0.00006776 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49173 -0.00082 -0.00031 -0.00050 -0.00080 2.49093 R2 2.58072 -0.00058 0.00028 -0.00124 -0.00097 2.57975 R3 2.54795 -0.00003 -0.00035 0.00039 0.00004 2.54799 R4 2.03816 0.00015 0.00021 -0.00008 0.00012 2.03829 R5 2.55830 -0.00062 0.00049 -0.00143 -0.00094 2.55736 R6 2.75932 0.00044 0.00038 0.00067 0.00105 2.76037 R7 2.44271 -0.00034 -0.00042 0.00035 -0.00007 2.44264 R8 2.72853 -0.00016 -0.00026 -0.00027 -0.00053 2.72800 R9 2.05704 0.00010 0.00015 -0.00005 0.00010 2.05714 R10 2.05813 0.00014 0.00011 0.00005 0.00016 2.05828 R11 2.64168 0.00001 0.00020 -0.00011 0.00009 2.64177 R12 2.86896 -0.00004 0.00000 -0.00009 -0.00009 2.86887 R13 2.29877 -0.00022 -0.00020 -0.00006 -0.00027 2.29850 R14 2.64932 0.00031 -0.00005 0.00064 0.00059 2.64991 R15 2.87198 -0.00011 -0.00003 -0.00024 -0.00027 2.87171 R16 2.29343 -0.00029 -0.00004 -0.00019 -0.00022 2.29321 R17 2.90771 -0.00012 -0.00008 -0.00035 -0.00044 2.90727 R18 2.06562 0.00011 0.00012 0.00000 0.00012 2.06573 R19 2.06506 0.00013 0.00020 -0.00006 0.00014 2.06520 R20 2.06539 0.00010 0.00016 -0.00006 0.00010 2.06549 R21 2.06501 0.00013 0.00020 -0.00006 0.00014 2.06515 A1 1.84271 -0.00002 -0.00047 0.00083 0.00036 1.84307 A2 1.89786 0.00005 0.00067 -0.00096 -0.00029 1.89757 A3 2.22474 0.00005 -0.00096 0.00111 0.00016 2.22490 A4 2.16054 -0.00009 0.00029 -0.00017 0.00012 2.16067 A5 1.88726 -0.00007 -0.00046 0.00055 0.00009 1.88735 A6 2.26832 0.00061 0.00046 0.00189 0.00235 2.27067 A7 2.12690 -0.00054 0.00004 -0.00236 -0.00232 2.12458 A8 1.85638 -0.00011 0.00004 -0.00010 -0.00005 1.85633 A9 1.94055 0.00016 0.00021 -0.00032 -0.00011 1.94044 A10 1.96409 -0.00012 -0.00064 0.00020 -0.00045 1.96365 A11 1.87725 -0.00006 0.00114 -0.00095 0.00019 1.87745 A12 1.88654 0.00017 -0.00049 0.00063 0.00015 1.88669 A13 1.89140 0.00009 0.00066 -0.00063 0.00003 1.89143 A14 1.91045 -0.00005 -0.00045 0.00070 0.00026 1.91071 A15 1.93434 -0.00004 -0.00021 0.00002 -0.00019 1.93414 A16 1.88214 0.00000 -0.00014 0.00008 -0.00004 1.88210 A17 2.15332 0.00013 0.00006 0.00026 0.00033 2.15365 A18 2.24773 -0.00014 0.00004 -0.00034 -0.00030 2.24743 A19 2.14008 0.00041 -0.00031 0.00150 0.00119 2.14126 A20 2.15621 -0.00030 0.00024 -0.00125 -0.00102 2.15519 A21 1.98678 -0.00011 0.00006 -0.00030 -0.00023 1.98655 A22 1.87624 0.00001 -0.00004 0.00005 0.00002 1.87626 A23 2.16219 0.00001 0.00019 -0.00018 0.00001 2.16220 A24 2.24475 -0.00002 -0.00018 0.00013 -0.00005 2.24471 A25 1.83761 0.00009 0.00009 0.00014 0.00024 1.83785 A26 1.89778 -0.00009 -0.00013 -0.00054 -0.00068 1.89710 A27 1.89903 0.00002 0.00010 0.00042 0.00051 1.89954 A28 1.97532 0.00000 0.00007 -0.00001 0.00006 1.97538 A29 1.97801 -0.00001 -0.00008 0.00045 0.00037 1.97837 A30 1.87382 -0.00002 -0.00004 -0.00046 -0.00051 1.87331 A31 1.84181 0.00001 0.00004 0.00002 0.00006 1.84187 A32 1.89614 -0.00006 -0.00018 -0.00012 -0.00030 1.89585 A33 1.89717 0.00005 0.00021 0.00017 0.00037 1.89755 A34 1.97491 0.00004 -0.00001 0.00035 0.00034 1.97525 A35 1.97733 -0.00002 0.00002 0.00009 0.00011 1.97745 A36 1.87405 -0.00003 -0.00007 -0.00051 -0.00058 1.87347 D1 0.00419 -0.00008 0.00028 -0.00256 -0.00228 0.00191 D2 -3.12793 -0.00002 -0.00056 0.00001 -0.00055 -3.12848 D3 -0.00052 0.00014 -0.00033 0.00336 0.00303 0.00251 D4 -0.00632 0.00001 -0.00015 0.00101 0.00087 -0.00546 D5 -3.10742 -0.00005 -0.00135 -0.00107 -0.00242 -3.10984 D6 3.12623 -0.00005 0.00065 -0.00144 -0.00079 3.12543 D7 0.02513 -0.00011 -0.00056 -0.00352 -0.00408 0.02105 D8 0.00585 0.00008 -0.00006 0.00107 0.00101 0.00686 D9 3.11089 0.00016 0.00103 0.00306 0.00409 3.11498 D10 1.42140 0.00008 0.02298 -0.00280 0.02018 1.44158 D11 -2.77987 0.00008 0.02416 -0.00408 0.02008 -2.75979 D12 -0.69040 0.00010 0.02427 -0.00423 0.02004 -0.67036 D13 -1.67488 0.00000 0.02165 -0.00520 0.01644 -1.65843 D14 0.40704 0.00001 0.02283 -0.00648 0.01634 0.42338 D15 2.49651 0.00002 0.02294 -0.00664 0.01630 2.51281 D16 -0.00331 -0.00013 0.00023 -0.00273 -0.00249 -0.00581 D17 -1.38941 -0.00013 -0.00101 -0.00379 -0.00479 -1.39420 D18 1.77003 -0.00006 -0.00049 -0.00059 -0.00107 1.76896 D19 2.82012 -0.00004 -0.00246 -0.00232 -0.00478 2.81534 D20 -0.30363 0.00003 -0.00194 0.00088 -0.00106 -0.30469 D21 0.70865 -0.00002 -0.00234 -0.00238 -0.00472 0.70393 D22 -2.41509 0.00005 -0.00182 0.00082 -0.00100 -2.41609 D23 -3.11083 0.00003 -0.00172 0.00287 0.00115 -3.10968 D24 0.01450 -0.00003 -0.00219 -0.00006 -0.00225 0.01225 D25 0.02983 0.00014 0.00140 0.00340 0.00480 0.03463 D26 -3.12803 0.00007 0.00093 0.00047 0.00140 -3.12663 D27 -0.01914 0.00007 0.00312 -0.00021 0.00291 -0.01623 D28 2.10267 0.00007 0.00318 -0.00043 0.00276 2.10542 D29 -2.14478 0.00002 0.00311 -0.00105 0.00206 -2.14272 D30 3.12346 -0.00004 -0.00022 -0.00078 -0.00100 3.12245 D31 -1.03792 -0.00004 -0.00016 -0.00100 -0.00116 -1.03908 D32 0.99781 -0.00009 -0.00023 -0.00162 -0.00185 0.99596 D33 3.12189 -0.00008 -0.00022 -0.00262 -0.00284 3.11905 D34 -0.01746 0.00006 0.00208 0.00021 0.00229 -0.01517 D35 -0.00327 -0.00002 0.00026 0.00030 0.00057 -0.00270 D36 3.14057 0.00012 0.00257 0.00313 0.00570 -3.13692 D37 -0.00909 0.00007 0.00173 -0.00041 0.00132 -0.00777 D38 2.11374 0.00009 0.00164 -0.00005 0.00159 2.11533 D39 -2.13535 0.00005 0.00157 -0.00062 0.00095 -2.13440 D40 3.13012 -0.00009 -0.00072 -0.00342 -0.00414 3.12599 D41 -1.03023 -0.00006 -0.00080 -0.00306 -0.00386 -1.03409 D42 1.00387 -0.00011 -0.00088 -0.00363 -0.00451 0.99936 D43 0.01688 -0.00008 -0.00290 0.00037 -0.00253 0.01436 D44 -2.05415 -0.00004 -0.00270 0.00031 -0.00239 -2.05654 D45 2.09051 -0.00002 -0.00261 0.00064 -0.00197 2.08854 D46 -2.05368 -0.00003 -0.00284 0.00095 -0.00189 -2.05557 D47 2.15847 0.00001 -0.00264 0.00088 -0.00175 2.15672 D48 0.01994 0.00003 -0.00255 0.00122 -0.00133 0.01861 D49 2.09044 0.00000 -0.00276 0.00122 -0.00154 2.08890 D50 0.01941 0.00004 -0.00256 0.00116 -0.00141 0.01800 D51 -2.11912 0.00006 -0.00247 0.00149 -0.00098 -2.12010 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.044400 0.001800 NO RMS Displacement 0.008878 0.001200 NO Predicted change in Energy=-8.489588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.828449 2.300855 0.165235 2 6 0 2.466533 1.067181 -0.125574 3 7 0 1.314933 1.107629 -0.825713 4 7 0 0.952046 2.403876 -0.965224 5 7 0 1.864548 3.103047 -0.374213 6 6 0 0.492397 0.019168 -1.347635 7 6 0 0.028303 -1.445211 0.616576 8 7 0 -0.395911 -0.529286 -0.350601 9 6 0 -1.760875 -0.217046 -0.274832 10 6 0 -1.178269 -1.829482 1.453998 11 6 0 -2.348621 -1.013738 0.878059 12 8 0 1.178974 -1.825819 0.719101 13 8 0 -2.321648 0.552516 -1.027113 14 1 0 2.973591 0.153880 0.143101 15 1 0 -0.110306 0.422834 -2.159321 16 1 0 1.157380 -0.763085 -1.711266 17 1 0 -1.328018 -2.909633 1.377821 18 1 0 -0.966870 -1.603205 2.502064 19 1 0 -2.782573 -0.316155 1.598987 20 1 0 -3.162163 -1.635426 0.496049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.318145 0.000000 3 N 2.167140 1.348338 0.000000 4 N 2.193044 2.187565 1.353295 0.000000 5 N 1.365145 2.137512 2.118400 1.292592 0.000000 6 C 3.598890 2.547347 1.460724 2.458525 3.512926 7 C 4.698675 3.578808 3.201970 4.262730 5.004010 8 N 4.321144 3.285260 2.414997 3.286060 4.278326 9 C 5.253130 4.420689 3.393939 3.834815 4.916968 10 C 5.896981 4.916329 4.476579 5.320921 6.077083 11 C 6.188433 5.340713 4.563405 5.096291 6.022200 12 O 4.478501 3.277305 3.318140 4.558373 5.095004 13 O 5.567933 4.899421 3.684214 3.761440 4.945272 14 H 2.151989 1.078615 2.144617 3.221414 3.192988 15 H 4.191278 3.345357 2.068517 2.545386 3.777592 16 H 3.962507 2.752849 2.075717 3.260121 4.151479 17 H 6.774642 5.698585 5.289532 6.238745 7.029539 18 H 5.925108 5.081702 4.861002 5.635692 6.199895 19 H 6.355152 5.695686 4.969495 5.284044 6.097556 20 H 7.175736 6.274769 5.414407 5.947941 6.962637 6 7 8 9 10 6 C 0.000000 7 C 2.493575 0.000000 8 N 1.443596 1.397965 0.000000 9 C 2.506778 2.346093 1.402270 0.000000 10 C 3.749371 1.518142 2.357790 2.434796 0.000000 11 C 3.753930 2.429879 2.357409 1.519645 1.538463 12 O 2.854253 1.216313 2.303372 3.495535 2.469146 13 O 2.882021 3.494982 2.310071 1.213515 3.624520 14 H 2.897716 3.384670 3.473326 4.767328 4.784361 15 H 1.088592 3.348792 2.063873 2.585560 4.389709 16 H 1.089197 2.675623 2.078168 3.298138 4.075703 17 H 4.395441 2.136266 3.085825 3.188833 1.093139 18 H 4.425126 2.137849 3.101128 3.203597 1.092856 19 H 4.418196 3.184482 3.089090 2.136560 2.210198 20 H 4.415050 3.198403 3.097179 2.137679 2.211597 11 12 13 14 15 11 C 0.000000 12 O 3.623351 0.000000 13 O 2.466487 4.578220 0.000000 14 H 5.498130 2.733429 5.437633 0.000000 15 H 4.037260 3.873499 2.487719 3.857966 0.000000 16 H 4.365716 2.652650 3.781865 2.752839 1.792815 17 H 2.210387 2.809551 4.330991 5.423420 5.009943 18 H 2.212262 2.798778 4.351741 4.917243 5.154323 19 H 1.093012 4.329797 2.804183 5.956002 4.670331 20 H 1.092831 4.351032 2.795279 6.401068 4.538861 16 17 18 19 20 16 H 0.000000 17 H 4.508584 0.000000 18 H 4.792743 1.760996 0.000000 19 H 5.165341 2.981741 2.401838 0.000000 20 H 4.928658 2.401086 2.973962 1.760977 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 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 7 0 3.217665 0.646171 -0.713946 2 6 0 2.195914 1.010411 0.034960 3 7 0 1.533054 -0.095248 0.430118 4 7 0 2.160185 -1.172945 -0.095888 5 7 0 3.163696 -0.716719 -0.770882 6 6 0 0.322064 -0.228615 1.235990 7 6 0 -1.377457 1.197400 0.097560 8 7 0 -0.881523 -0.059214 0.457112 9 6 0 -1.672814 -1.128508 0.013455 10 6 0 -2.669419 0.984957 -0.670853 11 6 0 -2.855840 -0.540705 -0.737716 12 8 0 -0.821616 2.242050 0.378920 13 8 0 -1.415430 -2.294965 0.227349 14 1 0 1.901100 2.013540 0.299965 15 1 0 0.318166 -1.231300 1.659831 16 1 0 0.354500 0.524048 2.022627 17 1 0 -3.479287 1.494662 -0.142394 18 1 0 -2.576455 1.453502 -1.653786 19 1 0 -2.849491 -0.930452 -1.758858 20 1 0 -3.778400 -0.884640 -0.263509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5000791 0.5957588 0.4810881 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.5267994187 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 3.217665 0.646171 -0.713946 2 C 2 1.925 1.100 2.195914 1.010411 0.034960 3 N 3 1.830 1.100 1.533054 -0.095248 0.430118 4 N 4 1.830 1.100 2.160185 -1.172945 -0.095888 5 N 5 1.830 1.100 3.163696 -0.716719 -0.770882 6 C 6 1.925 1.100 0.322064 -0.228615 1.235990 7 C 7 1.925 1.100 -1.377457 1.197400 0.097560 8 N 8 1.830 1.100 -0.881523 -0.059214 0.457112 9 C 9 1.925 1.100 -1.672814 -1.128508 0.013455 10 C 10 1.925 1.100 -2.669419 0.984957 -0.670853 11 C 11 1.925 1.100 -2.855840 -0.540705 -0.737716 12 O 12 1.750 1.100 -0.821616 2.242050 0.378920 13 O 13 1.750 1.100 -1.415430 -2.294965 0.227349 14 H 14 1.443 1.100 1.901100 2.013540 0.299965 15 H 15 1.443 1.100 0.318166 -1.231300 1.659831 16 H 16 1.443 1.100 0.354500 0.524048 2.022627 17 H 17 1.443 1.100 -3.479287 1.494662 -0.142394 18 H 18 1.443 1.100 -2.576455 1.453502 -1.653786 19 H 19 1.443 1.100 -2.849491 -0.930452 -1.758858 20 H 20 1.443 1.100 -3.778400 -0.884640 -0.263509 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=359699884. Error on total polarization charges = 0.00546 SCF Done: E(RB3LYP) = -657.064205371 A.U. after 10 cycles Convg = 0.3765D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 7 -0.000064565 -0.000147225 -0.000308042 2 6 -0.000051230 0.000628993 0.000019953 3 7 -0.000028054 0.000117255 0.000297163 4 7 0.000192662 -0.000167750 -0.000060838 5 7 -0.000022588 -0.000322925 0.000198784 6 6 -0.000300766 -0.000036679 -0.000194907 7 6 0.000103683 0.000061469 0.000034497 8 7 0.000394827 0.000050104 0.000122368 9 6 -0.000263638 -0.000063381 -0.000181875 10 6 -0.000047631 0.000109757 -0.000123812 11 6 0.000177000 -0.000004104 -0.000024983 12 8 -0.000109085 -0.000001379 -0.000003637 13 8 0.000061401 -0.000027394 0.000103008 14 1 0.000009286 -0.000090434 0.000065892 15 1 0.000049380 0.000046740 -0.000087891 16 1 0.000026109 -0.000092420 0.000035549 17 1 -0.000026480 -0.000084697 0.000001918 18 1 0.000021907 0.000003665 0.000069795 19 1 -0.000045714 0.000042803 0.000070730 20 1 -0.000076504 -0.000022397 -0.000033672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628993 RMS 0.000153555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000357860 RMS 0.000075896 Search for a local minimum. Step number 12 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.18D-05 DEPred=-8.49D-06 R= 1.39D+00 SS= 1.41D+00 RLast= 4.86D-02 DXNew= 2.4072D+00 1.4577D-01 Trust test= 1.39D+00 RLast= 4.86D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00402 0.00761 0.01136 0.01596 Eigenvalues --- 0.01917 0.02143 0.03184 0.03405 0.03584 Eigenvalues --- 0.03977 0.04525 0.05134 0.05279 0.05565 Eigenvalues --- 0.05976 0.06685 0.08526 0.08605 0.09137 Eigenvalues --- 0.09975 0.11312 0.13176 0.15756 0.20371 Eigenvalues --- 0.22232 0.22682 0.22820 0.24858 0.25017 Eigenvalues --- 0.25142 0.26794 0.27317 0.29451 0.30404 Eigenvalues --- 0.32163 0.32185 0.32189 0.32209 0.32244 Eigenvalues --- 0.33592 0.35748 0.35969 0.36858 0.45579 Eigenvalues --- 0.46719 0.48950 0.51231 0.65772 0.67437 Eigenvalues --- 0.71992 0.85033 1.01125 1.01355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.30367468D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09462 -0.04314 -0.08504 0.00673 0.02682 Iteration 1 RMS(Cart)= 0.00303655 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49093 -0.00036 -0.00043 -0.00020 -0.00064 2.49029 R2 2.57975 -0.00026 0.00019 -0.00105 -0.00086 2.57889 R3 2.54799 -0.00004 -0.00020 0.00023 0.00003 2.54802 R4 2.03829 0.00010 0.00004 0.00022 0.00025 2.03854 R5 2.55736 -0.00029 0.00032 -0.00121 -0.00089 2.55646 R6 2.76037 0.00011 0.00008 0.00055 0.00063 2.76100 R7 2.44264 -0.00013 -0.00058 0.00058 0.00000 2.44264 R8 2.72800 -0.00012 -0.00005 -0.00045 -0.00051 2.72749 R9 2.05714 0.00006 0.00000 0.00015 0.00015 2.05729 R10 2.05828 0.00007 0.00004 0.00013 0.00018 2.05846 R11 2.64177 -0.00004 -0.00001 -0.00008 -0.00009 2.64168 R12 2.86887 0.00000 -0.00003 -0.00002 -0.00004 2.86883 R13 2.29850 -0.00010 -0.00008 -0.00009 -0.00017 2.29833 R14 2.64991 0.00016 0.00008 0.00049 0.00057 2.65048 R15 2.87171 -0.00004 -0.00004 -0.00017 -0.00021 2.87150 R16 2.29321 -0.00011 -0.00006 -0.00011 -0.00017 2.29304 R17 2.90727 -0.00005 -0.00011 -0.00020 -0.00031 2.90697 R18 2.06573 0.00009 0.00004 0.00020 0.00025 2.06598 R19 2.06520 0.00007 0.00004 0.00014 0.00019 2.06539 R20 2.06549 0.00009 0.00004 0.00021 0.00025 2.06575 R21 2.06515 0.00008 0.00004 0.00017 0.00021 2.06536 A1 1.84307 -0.00008 -0.00003 0.00006 0.00003 1.84310 A2 1.89757 0.00010 0.00009 0.00001 0.00010 1.89766 A3 2.22490 -0.00003 -0.00015 0.00028 0.00013 2.22502 A4 2.16067 -0.00007 0.00006 -0.00027 -0.00022 2.16045 A5 1.88735 -0.00008 -0.00007 -0.00014 -0.00021 1.88713 A6 2.27067 0.00019 0.00064 0.00092 0.00155 2.27222 A7 2.12458 -0.00011 -0.00055 -0.00069 -0.00124 2.12334 A8 1.85633 -0.00004 -0.00007 0.00018 0.00010 1.85643 A9 1.94044 0.00009 0.00009 -0.00009 -0.00001 1.94043 A10 1.96365 -0.00014 -0.00006 -0.00066 -0.00073 1.96292 A11 1.87745 -0.00002 0.00001 -0.00002 -0.00001 1.87744 A12 1.88669 0.00007 -0.00006 0.00008 0.00002 1.88670 A13 1.89143 0.00013 0.00029 0.00075 0.00104 1.89247 A14 1.91071 -0.00004 -0.00014 -0.00030 -0.00044 1.91027 A15 1.93414 -0.00001 -0.00004 0.00016 0.00013 1.93427 A16 1.88210 -0.00001 0.00002 -0.00009 -0.00007 1.88202 A17 2.15365 0.00003 0.00004 0.00018 0.00023 2.15388 A18 2.24743 -0.00002 -0.00006 -0.00009 -0.00015 2.24728 A19 2.14126 0.00005 0.00005 0.00053 0.00059 2.14185 A20 2.15519 -0.00003 -0.00001 -0.00053 -0.00054 2.15466 A21 1.98655 -0.00002 -0.00006 -0.00004 -0.00011 1.98645 A22 1.87626 -0.00002 0.00001 -0.00006 -0.00005 1.87621 A23 2.16220 0.00002 0.00003 0.00002 0.00004 2.16224 A24 2.24471 0.00000 -0.00003 0.00006 0.00003 2.24473 A25 1.83785 0.00004 0.00002 0.00017 0.00019 1.83804 A26 1.89710 0.00000 -0.00004 -0.00010 -0.00014 1.89697 A27 1.89954 -0.00003 0.00002 0.00001 0.00002 1.89957 A28 1.97538 -0.00002 0.00009 -0.00013 -0.00004 1.97534 A29 1.97837 0.00001 0.00004 0.00020 0.00024 1.97862 A30 1.87331 0.00000 -0.00014 -0.00015 -0.00029 1.87302 A31 1.84187 0.00000 0.00001 0.00000 0.00001 1.84189 A32 1.89585 0.00002 0.00011 0.00010 0.00021 1.89606 A33 1.89755 -0.00002 -0.00006 -0.00005 -0.00011 1.89743 A34 1.97525 -0.00002 0.00010 -0.00006 0.00004 1.97529 A35 1.97745 0.00002 0.00000 0.00022 0.00022 1.97767 A36 1.87347 -0.00001 -0.00016 -0.00021 -0.00036 1.87311 D1 0.00191 0.00009 -0.00032 0.00248 0.00216 0.00408 D2 -3.12848 0.00004 0.00009 0.00131 0.00140 -3.12708 D3 0.00251 -0.00011 0.00036 -0.00350 -0.00314 -0.00063 D4 -0.00546 -0.00004 0.00018 -0.00076 -0.00057 -0.00603 D5 -3.10984 -0.00008 -0.00010 -0.00374 -0.00385 -3.11369 D6 3.12543 0.00000 -0.00021 0.00037 0.00016 3.12560 D7 0.02105 -0.00004 -0.00049 -0.00262 -0.00311 0.01794 D8 0.00686 -0.00003 0.00004 -0.00140 -0.00136 0.00549 D9 3.11498 0.00001 0.00033 0.00132 0.00165 3.11663 D10 1.44158 -0.00002 0.00162 0.00476 0.00638 1.44796 D11 -2.75979 0.00005 0.00195 0.00528 0.00722 -2.75257 D12 -0.67036 0.00006 0.00187 0.00550 0.00738 -0.66299 D13 -1.65843 -0.00007 0.00129 0.00140 0.00269 -1.65574 D14 0.42338 0.00000 0.00161 0.00192 0.00354 0.42692 D15 2.51281 0.00001 0.00154 0.00215 0.00369 2.51650 D16 -0.00581 0.00009 -0.00024 0.00302 0.00278 -0.00303 D17 -1.39420 -0.00002 -0.00240 0.00006 -0.00234 -1.39654 D18 1.76896 0.00001 -0.00144 0.00225 0.00081 1.76977 D19 2.81534 0.00000 -0.00256 -0.00001 -0.00257 2.81277 D20 -0.30469 0.00003 -0.00160 0.00218 0.00058 -0.30411 D21 0.70393 -0.00004 -0.00261 -0.00048 -0.00309 0.70084 D22 -2.41609 -0.00001 -0.00165 0.00171 0.00006 -2.41603 D23 -3.10968 0.00003 0.00020 0.00182 0.00202 -3.10766 D24 0.01225 0.00000 -0.00067 -0.00019 -0.00086 0.01138 D25 0.03463 0.00000 0.00049 0.00122 0.00171 0.03633 D26 -3.12663 -0.00003 -0.00039 -0.00079 -0.00117 -3.12780 D27 -0.01623 -0.00002 0.00027 -0.00129 -0.00102 -0.01725 D28 2.10542 -0.00002 0.00037 -0.00140 -0.00103 2.10439 D29 -2.14272 -0.00003 0.00020 -0.00163 -0.00143 -2.14415 D30 3.12245 0.00001 -0.00004 -0.00065 -0.00068 3.12177 D31 -1.03908 0.00001 0.00006 -0.00076 -0.00069 -1.03977 D32 0.99596 0.00000 -0.00011 -0.00098 -0.00109 0.99487 D33 3.11905 -0.00001 -0.00010 -0.00040 -0.00049 3.11856 D34 -0.01517 -0.00005 -0.00061 -0.00237 -0.00298 -0.01815 D35 -0.00270 0.00002 0.00079 0.00161 0.00240 -0.00030 D36 -3.13692 -0.00003 0.00027 -0.00036 -0.00009 -3.13701 D37 -0.00777 -0.00002 -0.00056 -0.00231 -0.00287 -0.01064 D38 2.11533 -0.00003 -0.00037 -0.00232 -0.00269 2.11264 D39 -2.13440 -0.00004 -0.00054 -0.00254 -0.00307 -2.13747 D40 3.12599 0.00002 -0.00001 -0.00021 -0.00022 3.12576 D41 -1.03409 0.00002 0.00017 -0.00022 -0.00005 -1.03414 D42 0.99936 0.00001 0.00001 -0.00044 -0.00043 0.99893 D43 0.01436 0.00002 0.00017 0.00215 0.00233 0.01669 D44 -2.05654 0.00000 -0.00002 0.00206 0.00204 -2.05450 D45 2.08854 0.00001 0.00011 0.00221 0.00232 2.09086 D46 -2.05557 0.00001 0.00016 0.00224 0.00239 -2.05318 D47 2.15672 -0.00002 -0.00004 0.00214 0.00210 2.15882 D48 0.01861 -0.00001 0.00009 0.00229 0.00239 0.02100 D49 2.08890 0.00002 0.00023 0.00238 0.00262 2.09151 D50 0.01800 0.00000 0.00004 0.00229 0.00232 0.02033 D51 -2.12010 0.00001 0.00017 0.00244 0.00261 -2.11749 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.011789 0.001800 NO RMS Displacement 0.003037 0.001200 NO Predicted change in Energy=-2.320010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.830363 2.304182 0.159904 2 6 0 2.469658 1.069910 -0.128325 3 7 0 1.315113 1.107496 -0.823788 4 7 0 0.949109 2.402499 -0.962126 5 7 0 1.861641 3.103743 -0.373626 6 6 0 0.493140 0.018317 -1.346033 7 6 0 0.027494 -1.446355 0.617746 8 7 0 -0.395192 -0.529276 -0.348937 9 6 0 -1.760640 -0.217367 -0.274964 10 6 0 -1.180250 -1.830883 1.453314 11 6 0 -2.349258 -1.013061 0.878024 12 8 0 1.177663 -1.827950 0.721200 13 8 0 -2.320340 0.553064 -1.027009 14 1 0 2.979829 0.157626 0.138435 15 1 0 -0.108502 0.421307 -2.158947 16 1 0 1.158683 -0.764372 -1.707977 17 1 0 -1.330967 -2.910872 1.374913 18 1 0 -0.969449 -1.607123 2.502144 19 1 0 -2.781911 -0.314873 1.599352 20 1 0 -3.164285 -1.633111 0.496199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.317806 0.000000 3 N 2.166955 1.348353 0.000000 4 N 2.192654 2.187027 1.352823 0.000000 5 N 1.364689 2.136899 2.118099 1.292590 0.000000 6 C 3.599395 2.548585 1.461058 2.457564 3.512582 7 C 4.704490 3.585021 3.202832 4.261343 5.005029 8 N 4.323380 3.288378 2.414467 3.283055 4.277001 9 C 5.255914 4.424252 3.393630 3.831270 4.915326 10 C 5.903956 4.923211 4.477287 5.318838 6.077940 11 C 6.192598 5.345414 4.562952 5.092290 6.020496 12 O 4.485643 3.284591 3.320049 4.558785 5.097850 13 O 5.568206 4.900902 3.683097 3.756849 4.941846 14 H 2.151861 1.078749 2.144623 3.220949 3.192517 15 H 4.190372 3.345298 2.068860 2.544807 3.776811 16 H 3.962262 2.752916 2.076089 3.260259 4.151742 17 H 6.781571 5.705357 5.289925 6.236378 7.030344 18 H 5.934894 5.090513 4.863148 5.635521 6.203015 19 H 6.358387 5.699252 4.967932 5.278806 6.094437 20 H 7.179915 6.279941 5.414637 5.944146 6.960914 6 7 8 9 10 6 C 0.000000 7 C 2.493696 0.000000 8 N 1.443327 1.397917 0.000000 9 C 2.506444 2.346224 1.402572 0.000000 10 C 3.749149 1.518118 2.357669 2.434590 0.000000 11 C 3.753584 2.429905 2.357509 1.519532 1.538301 12 O 2.854948 1.216225 2.303393 3.495704 2.468958 13 O 2.881561 3.495028 2.310289 1.213425 3.624225 14 H 2.899427 3.393932 3.478525 4.773214 4.794719 15 H 1.088669 3.349131 2.064446 2.585896 4.389696 16 H 1.089290 2.674635 2.077688 3.297755 4.074532 17 H 4.394435 2.136242 3.085342 3.187740 1.093270 18 H 4.426024 2.137920 3.101643 3.204643 1.092955 19 H 4.417269 3.183797 3.088401 2.136717 2.210187 20 H 4.415630 3.199548 3.098480 2.137579 2.211691 11 12 13 14 15 11 C 0.000000 12 O 3.623231 0.000000 13 O 2.466320 4.578371 0.000000 14 H 5.506057 2.744072 5.441178 0.000000 15 H 4.037522 3.874096 2.488146 3.858144 0.000000 16 H 4.365191 2.651878 3.781925 2.752433 1.793032 17 H 2.210318 2.809499 4.329774 5.433923 5.008593 18 H 2.212363 2.798323 4.352728 4.929326 5.155727 19 H 1.093146 4.328831 2.804307 5.962817 4.670534 20 H 1.092942 4.352137 2.794954 6.409748 4.539631 16 17 18 19 20 16 H 0.000000 17 H 4.506665 0.000000 18 H 4.792107 1.760996 0.000000 19 H 5.164180 2.982419 2.402075 0.000000 20 H 4.929620 2.401223 2.973516 1.760939 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 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 7 0 3.222191 0.643433 -0.711169 2 6 0 2.200316 1.010511 0.035582 3 7 0 1.532915 -0.093126 0.428796 4 7 0 2.157091 -1.172067 -0.096961 5 7 0 3.162299 -0.718614 -0.771294 6 6 0 0.322015 -0.225293 1.235606 7 6 0 -1.379308 1.197694 0.095814 8 7 0 -0.881138 -0.057757 0.456152 9 6 0 -1.672285 -1.128780 0.015466 10 6 0 -2.671886 0.982421 -0.670727 11 6 0 -2.855550 -0.543437 -0.737021 12 8 0 -0.825025 2.243537 0.375430 13 8 0 -1.413170 -2.294581 0.230330 14 1 0 1.908463 2.014498 0.301157 15 1 0 0.319061 -1.226892 1.662212 16 1 0 0.354008 0.529702 2.020151 17 1 0 -3.482047 1.490748 -0.141122 18 1 0 -2.581404 1.451255 -1.653864 19 1 0 -2.847869 -0.933719 -1.758094 20 1 0 -3.777977 -0.889025 -0.263502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5006317 0.5954665 0.4808404 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.4925707362 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 3.222191 0.643433 -0.711169 2 C 2 1.925 1.100 2.200316 1.010511 0.035582 3 N 3 1.830 1.100 1.532915 -0.093126 0.428796 4 N 4 1.830 1.100 2.157091 -1.172067 -0.096961 5 N 5 1.830 1.100 3.162299 -0.718614 -0.771294 6 C 6 1.925 1.100 0.322015 -0.225293 1.235606 7 C 7 1.925 1.100 -1.379308 1.197694 0.095814 8 N 8 1.830 1.100 -0.881138 -0.057757 0.456152 9 C 9 1.925 1.100 -1.672285 -1.128780 0.015466 10 C 10 1.925 1.100 -2.671886 0.982421 -0.670727 11 C 11 1.925 1.100 -2.855550 -0.543437 -0.737021 12 O 12 1.750 1.100 -0.825025 2.243537 0.375430 13 O 13 1.750 1.100 -1.413170 -2.294581 0.230330 14 H 14 1.443 1.100 1.908463 2.014498 0.301157 15 H 15 1.443 1.100 0.319061 -1.226892 1.662212 16 H 16 1.443 1.100 0.354008 0.529702 2.020151 17 H 17 1.443 1.100 -3.482047 1.490748 -0.141122 18 H 18 1.443 1.100 -2.581404 1.451255 -1.653864 19 H 19 1.443 1.100 -2.847869 -0.933719 -1.758094 20 H 20 1.443 1.100 -3.777977 -0.889025 -0.263502 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Keep R1 ints in memory in canonical form, NReq=359703533. Error on total polarization charges = 0.00546 SCF Done: E(RB3LYP) = -657.064207266 A.U. after 9 cycles Convg = 0.4108D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 7 -0.000060681 -0.000058926 0.000237841 2 6 0.000018978 -0.000022413 -0.000159767 3 7 -0.000054658 -0.000015686 0.000025658 4 7 -0.000075901 0.000080826 0.000126436 5 7 0.000074575 0.000040402 -0.000262086 6 6 0.000059680 -0.000084509 -0.000008367 7 6 0.000036888 0.000057108 0.000025442 8 7 -0.000048845 -0.000002883 -0.000030112 9 6 -0.000005487 0.000123703 0.000121671 10 6 -0.000008280 0.000013880 0.000022747 11 6 -0.000016751 -0.000098640 -0.000080396 12 8 0.000012276 0.000004624 -0.000020735 13 8 0.000007525 -0.000062432 -0.000052603 14 1 0.000011161 0.000001082 0.000019113 15 1 0.000037123 0.000019523 0.000012813 16 1 0.000029304 -0.000008348 0.000016440 17 1 -0.000015234 -0.000009065 -0.000012127 18 1 -0.000001868 0.000005140 0.000006468 19 1 0.000019577 0.000025273 0.000000836 20 1 -0.000019380 -0.000008659 0.000010728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262086 RMS 0.000068063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000131825 RMS 0.000034624 Search for a local minimum. Step number 13 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.89D-06 DEPred=-2.32D-06 R= 8.17D-01 SS= 1.41D+00 RLast= 1.93D-02 DXNew= 2.4072D+00 5.7914D-02 Trust test= 8.17D-01 RLast= 1.93D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00381 0.00748 0.01098 0.01513 Eigenvalues --- 0.01865 0.02161 0.03268 0.03402 0.03554 Eigenvalues --- 0.04012 0.04889 0.05165 0.05278 0.05603 Eigenvalues --- 0.06611 0.06932 0.08545 0.08606 0.09107 Eigenvalues --- 0.09922 0.11348 0.13046 0.15820 0.21249 Eigenvalues --- 0.22635 0.22690 0.23590 0.24957 0.25063 Eigenvalues --- 0.25686 0.26857 0.27302 0.29451 0.30420 Eigenvalues --- 0.32164 0.32183 0.32190 0.32207 0.32250 Eigenvalues --- 0.33544 0.35258 0.35994 0.36893 0.45409 Eigenvalues --- 0.46732 0.48708 0.51364 0.64356 0.67566 Eigenvalues --- 0.71844 0.84608 1.01023 1.01263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.71952839D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68447 0.41323 -0.06062 -0.03617 -0.00090 Iteration 1 RMS(Cart)= 0.00236387 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49029 -0.00001 0.00008 -0.00021 -0.00013 2.49016 R2 2.57889 0.00007 0.00018 -0.00008 0.00011 2.57899 R3 2.54802 -0.00004 -0.00001 -0.00007 -0.00008 2.54794 R4 2.03854 0.00001 -0.00008 0.00015 0.00007 2.03861 R5 2.55646 0.00007 0.00020 -0.00008 0.00012 2.55658 R6 2.76100 -0.00004 -0.00012 0.00004 -0.00008 2.76092 R7 2.44264 -0.00001 -0.00006 -0.00012 -0.00018 2.44246 R8 2.72749 0.00000 0.00013 -0.00014 0.00000 2.72749 R9 2.05729 -0.00002 -0.00005 0.00003 -0.00002 2.05726 R10 2.05846 0.00001 -0.00004 0.00010 0.00006 2.05852 R11 2.64168 -0.00003 0.00002 -0.00010 -0.00009 2.64160 R12 2.86883 0.00001 0.00000 0.00002 0.00002 2.86885 R13 2.29833 0.00001 0.00003 -0.00002 0.00001 2.29834 R14 2.65048 0.00001 -0.00011 0.00018 0.00007 2.65055 R15 2.87150 0.00001 0.00003 -0.00003 0.00001 2.87151 R16 2.29304 -0.00001 0.00003 -0.00005 -0.00003 2.29301 R17 2.90697 0.00000 0.00005 -0.00006 -0.00002 2.90695 R18 2.06598 0.00002 -0.00007 0.00014 0.00007 2.06605 R19 2.06539 0.00000 -0.00005 0.00009 0.00004 2.06543 R20 2.06575 0.00001 -0.00007 0.00014 0.00006 2.06581 R21 2.06536 0.00001 -0.00006 0.00012 0.00006 2.06542 A1 1.84310 -0.00001 0.00006 -0.00014 -0.00008 1.84302 A2 1.89766 0.00001 -0.00010 0.00019 0.00009 1.89775 A3 2.22502 -0.00002 0.00003 -0.00006 -0.00002 2.22500 A4 2.16045 0.00001 0.00006 -0.00013 -0.00008 2.16037 A5 1.88713 0.00002 0.00010 -0.00014 -0.00004 1.88710 A6 2.27222 -0.00011 -0.00021 0.00005 -0.00015 2.27207 A7 2.12334 0.00010 0.00008 0.00012 0.00020 2.12354 A8 1.85643 -0.00002 -0.00005 0.00001 -0.00005 1.85639 A9 1.94043 0.00000 -0.00001 0.00008 0.00007 1.94050 A10 1.96292 -0.00001 0.00024 -0.00032 -0.00008 1.96284 A11 1.87744 -0.00002 -0.00007 -0.00021 -0.00028 1.87716 A12 1.88670 -0.00001 0.00004 -0.00005 -0.00002 1.88669 A13 1.89247 0.00004 -0.00034 0.00081 0.00047 1.89293 A14 1.91027 0.00000 0.00018 -0.00042 -0.00024 1.91003 A15 1.93427 0.00001 -0.00005 0.00020 0.00015 1.93442 A16 1.88202 0.00000 0.00003 -0.00002 0.00001 1.88203 A17 2.15388 -0.00003 -0.00004 -0.00001 -0.00005 2.15383 A18 2.24728 0.00003 0.00001 0.00004 0.00004 2.24732 A19 2.14185 -0.00012 -0.00004 -0.00026 -0.00030 2.14155 A20 2.15466 0.00011 0.00005 0.00022 0.00027 2.15493 A21 1.98645 0.00001 0.00000 0.00001 0.00001 1.98646 A22 1.87621 -0.00001 0.00002 -0.00005 -0.00003 1.87617 A23 2.16224 -0.00001 -0.00002 -0.00002 -0.00004 2.16220 A24 2.24473 0.00002 -0.00001 0.00007 0.00006 2.24480 A25 1.83804 0.00000 -0.00004 0.00003 -0.00001 1.83803 A26 1.89697 0.00001 -0.00004 -0.00003 -0.00007 1.89690 A27 1.89957 0.00000 0.00005 0.00003 0.00008 1.89965 A28 1.97534 -0.00002 0.00003 -0.00016 -0.00013 1.97521 A29 1.97862 0.00001 -0.00003 0.00012 0.00009 1.97871 A30 1.87302 0.00000 0.00002 0.00002 0.00004 1.87306 A31 1.84189 0.00000 0.00000 0.00001 0.00001 1.84190 A32 1.89606 -0.00002 -0.00006 -0.00007 -0.00013 1.89593 A33 1.89743 0.00002 0.00004 0.00011 0.00015 1.89759 A34 1.97529 -0.00001 0.00003 -0.00021 -0.00018 1.97511 A35 1.97767 0.00000 -0.00005 0.00017 0.00012 1.97779 A36 1.87311 0.00001 0.00004 -0.00002 0.00002 1.87312 D1 0.00408 -0.00010 -0.00092 -0.00063 -0.00155 0.00253 D2 -3.12708 -0.00004 -0.00040 -0.00011 -0.00051 -3.12759 D3 -0.00063 0.00013 0.00127 0.00070 0.00197 0.00134 D4 -0.00603 0.00004 0.00029 0.00037 0.00067 -0.00536 D5 -3.11369 0.00003 0.00108 -0.00082 0.00026 -3.11342 D6 3.12560 -0.00002 -0.00020 -0.00012 -0.00032 3.12527 D7 0.01794 -0.00003 0.00058 -0.00131 -0.00073 0.01722 D8 0.00549 0.00004 0.00049 0.00006 0.00056 0.00605 D9 3.11663 0.00005 -0.00022 0.00113 0.00091 3.11754 D10 1.44796 -0.00002 -0.00187 -0.00233 -0.00420 1.44376 D11 -2.75257 0.00001 -0.00219 -0.00166 -0.00386 -2.75642 D12 -0.66299 0.00000 -0.00227 -0.00157 -0.00384 -0.66683 D13 -1.65574 -0.00003 -0.00099 -0.00366 -0.00465 -1.66039 D14 0.42692 0.00000 -0.00132 -0.00299 -0.00430 0.42262 D15 2.51650 -0.00001 -0.00140 -0.00289 -0.00429 2.51221 D16 -0.00303 -0.00011 -0.00109 -0.00047 -0.00156 -0.00459 D17 -1.39654 0.00001 0.00001 -0.00032 -0.00031 -1.39685 D18 1.76977 0.00001 -0.00053 0.00073 0.00020 1.76997 D19 2.81277 0.00002 0.00018 -0.00039 -0.00022 2.81255 D20 -0.30411 0.00002 -0.00036 0.00066 0.00030 -0.30381 D21 0.70084 -0.00002 0.00033 -0.00088 -0.00054 0.70030 D22 -2.41603 -0.00002 -0.00021 0.00017 -0.00003 -2.41606 D23 -3.10766 0.00002 -0.00054 0.00150 0.00096 -3.10670 D24 0.01138 0.00002 -0.00005 0.00054 0.00050 0.01188 D25 0.03633 0.00000 0.00004 0.00071 0.00076 0.03709 D26 -3.12780 0.00000 0.00054 -0.00024 0.00029 -3.12751 D27 -0.01725 0.00000 0.00052 -0.00106 -0.00055 -0.01780 D28 2.10439 -0.00002 0.00051 -0.00126 -0.00075 2.10365 D29 -2.14415 -0.00001 0.00055 -0.00124 -0.00069 -2.14484 D30 3.12177 0.00002 -0.00011 -0.00022 -0.00033 3.12144 D31 -1.03977 0.00000 -0.00012 -0.00041 -0.00053 -1.04030 D32 0.99487 0.00001 -0.00008 -0.00040 -0.00047 0.99439 D33 3.11856 -0.00003 0.00004 -0.00074 -0.00070 3.11786 D34 -0.01815 0.00002 0.00082 -0.00047 0.00035 -0.01780 D35 -0.00030 -0.00002 -0.00045 0.00023 -0.00023 -0.00053 D36 -3.13701 0.00002 0.00032 0.00050 0.00082 -3.13619 D37 -0.01064 0.00002 0.00075 -0.00088 -0.00014 -0.01077 D38 2.11264 0.00001 0.00075 -0.00116 -0.00040 2.11224 D39 -2.13747 0.00001 0.00079 -0.00116 -0.00037 -2.13784 D40 3.12576 -0.00002 -0.00008 -0.00117 -0.00125 3.12451 D41 -1.03414 -0.00004 -0.00007 -0.00145 -0.00152 -1.03566 D42 0.99893 -0.00003 -0.00004 -0.00145 -0.00148 0.99745 D43 0.01669 -0.00001 -0.00076 0.00116 0.00041 0.01709 D44 -2.05450 0.00001 -0.00070 0.00135 0.00065 -2.05385 D45 2.09086 0.00001 -0.00074 0.00141 0.00067 2.09153 D46 -2.05318 -0.00001 -0.00070 0.00127 0.00057 -2.05261 D47 2.15882 0.00001 -0.00065 0.00146 0.00081 2.15964 D48 0.02100 0.00001 -0.00068 0.00152 0.00083 0.02183 D49 2.09151 -0.00001 -0.00073 0.00129 0.00055 2.09206 D50 0.02033 0.00001 -0.00068 0.00147 0.00080 0.02112 D51 -2.11749 0.00001 -0.00071 0.00153 0.00081 -2.11668 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.012524 0.001800 NO RMS Displacement 0.002364 0.001200 NO Predicted change in Energy=-7.166227D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.829552 2.303826 0.161187 2 6 0 2.467510 1.069691 -0.125633 3 7 0 1.314979 1.107810 -0.824322 4 7 0 0.951979 2.403261 -0.966939 5 7 0 1.864647 3.104072 -0.378344 6 6 0 0.492647 0.018840 -1.346324 7 6 0 0.027880 -1.446030 0.617208 8 7 0 -0.395347 -0.528614 -0.348853 9 6 0 -1.760825 -0.216857 -0.274108 10 6 0 -1.179568 -1.831589 1.452749 11 6 0 -2.348854 -1.013363 0.878624 12 8 0 1.178216 -1.827289 0.720092 13 8 0 -2.321075 0.553211 -1.026094 14 1 0 2.974927 0.156988 0.145062 15 1 0 -0.108848 0.422185 -2.159152 16 1 0 1.157950 -0.764099 -1.708260 17 1 0 -1.330210 -2.911532 1.373089 18 1 0 -0.968512 -1.609023 2.501806 19 1 0 -2.780869 -0.315542 1.600741 20 1 0 -3.164280 -1.633045 0.496971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.317736 0.000000 3 N 2.166936 1.348313 0.000000 4 N 2.192678 2.187016 1.352886 0.000000 5 N 1.364744 2.136823 2.118040 1.292496 0.000000 6 C 3.599288 2.548423 1.461018 2.457718 3.512553 7 C 4.703056 3.582243 3.202613 4.263862 5.006822 8 N 4.322363 3.286390 2.414367 3.285301 4.278417 9 C 5.254987 4.422225 3.393826 3.834624 4.917671 10 C 5.902782 4.920356 4.477487 5.322813 6.081192 11 C 6.191473 5.342753 4.563231 5.096559 6.023855 12 O 4.483904 3.281772 3.319447 4.560133 5.098635 13 O 5.568055 4.899809 3.683637 3.760194 4.944365 14 H 2.151815 1.078784 2.144573 3.220964 3.192488 15 H 4.190315 3.345457 2.068608 2.543892 3.776040 16 H 3.962480 2.753623 2.076066 3.259470 4.151005 17 H 6.780287 5.702543 5.289684 6.239482 7.032932 18 H 5.934153 5.087749 4.864015 5.640824 6.207682 19 H 6.356904 5.696027 4.968182 5.283845 6.098472 20 H 7.178978 6.277698 5.414967 5.947973 6.963948 6 7 8 9 10 6 C 0.000000 7 C 2.493453 0.000000 8 N 1.443325 1.397872 0.000000 9 C 2.506658 2.346226 1.402608 0.000000 10 C 3.749027 1.518130 2.357651 2.434595 0.000000 11 C 3.753660 2.429898 2.357514 1.519537 1.538292 12 O 2.854518 1.216231 2.303325 3.495696 2.468999 13 O 2.881862 3.494995 2.310287 1.213411 3.624220 14 H 2.899143 3.387872 3.474586 4.768943 4.787935 15 H 1.088657 3.349193 2.064772 2.586657 4.389962 16 H 1.089321 2.673928 2.077540 3.297805 4.073758 17 H 4.393756 2.136226 3.085021 3.187469 1.093305 18 H 4.426400 2.138006 3.101944 3.204931 1.092977 19 H 4.417342 3.183459 3.088209 2.136653 2.210083 20 H 4.415832 3.199894 3.098738 2.137718 2.211789 11 12 13 14 15 11 C 0.000000 12 O 3.623235 0.000000 13 O 2.466349 4.578317 0.000000 14 H 5.500044 2.737917 5.438404 0.000000 15 H 4.038132 3.873850 2.488963 3.858679 0.000000 16 H 4.364834 2.650977 3.782099 2.754017 1.793140 17 H 2.210243 2.809660 4.329242 5.427529 5.008205 18 H 2.212436 2.798318 4.353247 4.921762 5.156486 19 H 1.093181 4.328427 2.804711 5.955794 4.671267 20 H 1.092971 4.352561 2.794716 6.404524 4.540333 16 17 18 19 20 16 H 0.000000 17 H 4.505233 0.000000 18 H 4.791700 1.761067 0.000000 19 H 5.163815 2.982516 2.402010 0.000000 20 H 4.929481 2.401234 2.973439 1.761002 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 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 7 0 3.220396 0.645219 -0.712940 2 6 0 2.197427 1.011168 0.032743 3 7 0 1.532901 -0.093294 0.428361 4 7 0 2.160600 -1.171853 -0.094137 5 7 0 3.165309 -0.717290 -0.768287 6 6 0 0.322057 -0.226582 1.234998 7 6 0 -1.379406 1.197190 0.096927 8 7 0 -0.881064 -0.058622 0.455590 9 6 0 -1.672266 -1.129203 0.013815 10 6 0 -2.672561 0.982800 -0.668910 11 6 0 -2.855945 -0.542988 -0.737351 12 8 0 -0.824917 2.242692 0.377436 13 8 0 -1.413399 -2.295184 0.227919 14 1 0 1.902281 2.015032 0.295270 15 1 0 0.319827 -1.228520 1.660779 16 1 0 0.353661 0.527931 2.020065 17 1 0 -3.482417 1.490025 -0.137712 18 1 0 -2.583100 1.453247 -1.651394 19 1 0 -2.848320 -0.931646 -1.759080 20 1 0 -3.778235 -0.889557 -0.264217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5010137 0.5953716 0.4807281 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.4908897901 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 3.220396 0.645219 -0.712940 2 C 2 1.925 1.100 2.197427 1.011168 0.032743 3 N 3 1.830 1.100 1.532901 -0.093294 0.428361 4 N 4 1.830 1.100 2.160600 -1.171853 -0.094137 5 N 5 1.830 1.100 3.165309 -0.717290 -0.768287 6 C 6 1.925 1.100 0.322057 -0.226582 1.234998 7 C 7 1.925 1.100 -1.379406 1.197190 0.096927 8 N 8 1.830 1.100 -0.881064 -0.058622 0.455590 9 C 9 1.925 1.100 -1.672266 -1.129203 0.013815 10 C 10 1.925 1.100 -2.672561 0.982800 -0.668910 11 C 11 1.925 1.100 -2.855945 -0.542988 -0.737351 12 O 12 1.750 1.100 -0.824917 2.242692 0.377436 13 O 13 1.750 1.100 -1.413399 -2.295184 0.227919 14 H 14 1.443 1.100 1.902281 2.015032 0.295270 15 H 15 1.443 1.100 0.319827 -1.228520 1.660779 16 H 16 1.443 1.100 0.353661 0.527931 2.020065 17 H 17 1.443 1.100 -3.482417 1.490025 -0.137712 18 H 18 1.443 1.100 -2.583100 1.453247 -1.651394 19 H 19 1.443 1.100 -2.848320 -0.931646 -1.759080 20 H 20 1.443 1.100 -3.778235 -0.889557 -0.264217 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Keep R1 ints in memory in canonical form, NReq=359703526. Error on total polarization charges = 0.00546 SCF Done: E(RB3LYP) = -657.064207699 A.U. after 8 cycles Convg = 0.7986D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 7 0.000065248 0.000029123 -0.000002800 2 6 -0.000001672 -0.000108706 -0.000014241 3 7 -0.000057662 0.000011942 0.000018861 4 7 -0.000013343 0.000018716 -0.000047351 5 7 -0.000021652 0.000092418 0.000026899 6 6 0.000086526 -0.000070979 0.000005250 7 6 -0.000005185 0.000041787 0.000027831 8 7 -0.000066723 0.000022973 -0.000025798 9 6 -0.000014513 -0.000001079 0.000009312 10 6 0.000004445 -0.000003606 0.000035879 11 6 -0.000026177 -0.000040360 -0.000031216 12 8 0.000029805 -0.000015342 -0.000003889 13 8 0.000013641 -0.000011931 -0.000016587 14 1 -0.000013656 0.000011796 0.000013567 15 1 0.000004336 -0.000007863 0.000017624 16 1 0.000010306 0.000005008 0.000003131 17 1 -0.000005918 0.000008782 -0.000007386 18 1 -0.000008067 -0.000000759 -0.000009554 19 1 0.000014220 0.000007750 -0.000006948 20 1 0.000006041 0.000010331 0.000007414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108706 RMS 0.000032335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000072511 RMS 0.000018973 Search for a local minimum. Step number 14 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -4.33D-07 DEPred=-7.17D-07 R= 6.04D-01 Trust test= 6.04D-01 RLast= 1.16D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00345 0.00756 0.01077 0.01507 Eigenvalues --- 0.01823 0.02211 0.03277 0.03360 0.03531 Eigenvalues --- 0.03995 0.04996 0.05278 0.05470 0.05600 Eigenvalues --- 0.06682 0.07998 0.08551 0.08607 0.09070 Eigenvalues --- 0.09950 0.11317 0.13263 0.15821 0.21517 Eigenvalues --- 0.22673 0.23172 0.23262 0.24952 0.25037 Eigenvalues --- 0.25330 0.26640 0.27279 0.29451 0.30415 Eigenvalues --- 0.32161 0.32164 0.32190 0.32203 0.32240 Eigenvalues --- 0.33617 0.35739 0.36108 0.36899 0.45399 Eigenvalues --- 0.46738 0.48961 0.51334 0.66951 0.68614 Eigenvalues --- 0.72072 0.85771 1.00989 1.01568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.93787837D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04906 -0.02773 -0.05634 0.01780 0.01721 Iteration 1 RMS(Cart)= 0.00072845 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49016 0.00007 0.00003 0.00001 0.00004 2.49020 R2 2.57899 0.00006 0.00002 0.00001 0.00002 2.57902 R3 2.54794 0.00000 0.00000 0.00000 0.00000 2.54794 R4 2.03861 -0.00001 0.00001 -0.00003 -0.00002 2.03859 R5 2.55658 0.00006 0.00001 -0.00002 0.00000 2.55658 R6 2.76092 0.00001 -0.00002 0.00009 0.00007 2.76099 R7 2.44246 0.00006 0.00002 0.00006 0.00008 2.44255 R8 2.72749 0.00002 0.00000 0.00003 0.00003 2.72752 R9 2.05726 -0.00001 0.00000 -0.00005 -0.00004 2.05722 R10 2.05852 0.00000 0.00000 0.00001 0.00001 2.05853 R11 2.64160 0.00000 0.00000 -0.00001 -0.00001 2.64159 R12 2.86885 0.00001 0.00001 0.00001 0.00002 2.86887 R13 2.29834 0.00003 0.00000 0.00002 0.00003 2.29837 R14 2.65055 0.00000 -0.00001 0.00005 0.00004 2.65058 R15 2.87151 0.00001 0.00001 0.00000 0.00001 2.87152 R16 2.29301 0.00000 0.00001 -0.00003 -0.00002 2.29299 R17 2.90695 0.00001 0.00001 -0.00001 0.00000 2.90695 R18 2.06605 0.00000 0.00001 0.00000 0.00001 2.06605 R19 2.06543 -0.00001 0.00000 -0.00002 -0.00002 2.06541 R20 2.06581 0.00000 0.00001 0.00001 0.00002 2.06583 R21 2.06542 -0.00002 0.00001 -0.00004 -0.00003 2.06539 A1 1.84302 0.00001 -0.00003 0.00006 0.00003 1.84305 A2 1.89775 0.00000 0.00003 -0.00007 -0.00003 1.89772 A3 2.22500 0.00000 -0.00003 0.00009 0.00006 2.22506 A4 2.16037 0.00000 0.00000 -0.00002 -0.00003 2.16035 A5 1.88710 0.00001 -0.00002 0.00007 0.00005 1.88714 A6 2.27207 -0.00007 -0.00008 -0.00015 -0.00023 2.27184 A7 2.12354 0.00006 0.00010 0.00011 0.00021 2.12375 A8 1.85639 0.00001 0.00001 -0.00002 -0.00001 1.85637 A9 1.94050 -0.00003 0.00001 -0.00004 -0.00003 1.94047 A10 1.96284 0.00004 -0.00003 0.00020 0.00017 1.96301 A11 1.87716 -0.00001 0.00002 -0.00020 -0.00018 1.87698 A12 1.88669 -0.00002 -0.00002 0.00000 -0.00002 1.88667 A13 1.89293 -0.00002 0.00005 -0.00016 -0.00011 1.89282 A14 1.91003 0.00000 -0.00004 0.00013 0.00009 1.91012 A15 1.93442 0.00001 0.00001 0.00003 0.00005 1.93447 A16 1.88203 0.00000 -0.00001 0.00001 0.00001 1.88204 A17 2.15383 -0.00001 -0.00001 -0.00002 -0.00003 2.15379 A18 2.24732 0.00001 0.00002 0.00001 0.00003 2.24735 A19 2.14155 -0.00004 -0.00006 -0.00012 -0.00017 2.14138 A20 2.15493 0.00004 0.00005 0.00012 0.00016 2.15509 A21 1.98646 0.00000 0.00001 -0.00001 0.00000 1.98646 A22 1.87617 0.00000 -0.00001 -0.00002 -0.00003 1.87615 A23 2.16220 -0.00001 0.00000 -0.00006 -0.00006 2.16214 A24 2.24480 0.00002 0.00000 0.00008 0.00008 2.24488 A25 1.83803 -0.00001 0.00000 -0.00002 -0.00002 1.83800 A26 1.89690 0.00001 0.00002 -0.00012 -0.00009 1.89680 A27 1.89965 0.00000 -0.00002 0.00013 0.00011 1.89976 A28 1.97521 -0.00001 -0.00002 -0.00011 -0.00013 1.97508 A29 1.97871 0.00001 -0.00001 0.00010 0.00010 1.97880 A30 1.87306 0.00000 0.00002 0.00002 0.00004 1.87310 A31 1.84190 0.00001 0.00000 0.00002 0.00002 1.84192 A32 1.89593 0.00000 -0.00001 -0.00014 -0.00014 1.89579 A33 1.89759 0.00000 0.00001 0.00012 0.00013 1.89771 A34 1.97511 -0.00001 -0.00003 -0.00013 -0.00016 1.97496 A35 1.97779 0.00000 0.00000 0.00012 0.00013 1.97791 A36 1.87312 0.00000 0.00002 0.00000 0.00003 1.87315 D1 0.00253 0.00001 0.00006 -0.00009 -0.00004 0.00249 D2 -3.12759 0.00001 -0.00002 0.00007 0.00005 -3.12754 D3 0.00134 -0.00002 -0.00007 -0.00003 -0.00010 0.00124 D4 -0.00536 -0.00001 -0.00002 0.00018 0.00015 -0.00521 D5 -3.11342 -0.00002 -0.00003 -0.00080 -0.00083 -3.11426 D6 3.12527 0.00000 0.00005 0.00002 0.00007 3.12534 D7 0.01722 -0.00001 0.00004 -0.00096 -0.00092 0.01630 D8 0.00605 -0.00001 -0.00002 -0.00019 -0.00021 0.00584 D9 3.11754 0.00000 -0.00002 0.00069 0.00067 3.11821 D10 1.44376 0.00002 0.00005 0.00030 0.00035 1.44411 D11 -2.75642 0.00001 0.00010 0.00009 0.00019 -2.75623 D12 -0.66683 0.00000 0.00012 0.00002 0.00014 -0.66669 D13 -1.66039 0.00000 0.00004 -0.00079 -0.00075 -1.66114 D14 0.42262 -0.00001 0.00010 -0.00100 -0.00090 0.42171 D15 2.51221 -0.00001 0.00012 -0.00107 -0.00096 2.51125 D16 -0.00459 0.00002 0.00006 0.00013 0.00019 -0.00439 D17 -1.39685 0.00000 0.00023 -0.00059 -0.00036 -1.39721 D18 1.76997 0.00000 0.00015 0.00002 0.00017 1.77014 D19 2.81255 0.00000 0.00019 -0.00036 -0.00017 2.81238 D20 -0.30381 0.00000 0.00011 0.00025 0.00036 -0.30345 D21 0.70030 0.00000 0.00017 -0.00038 -0.00021 0.70008 D22 -2.41606 0.00000 0.00008 0.00023 0.00032 -2.41575 D23 -3.10670 0.00001 0.00006 0.00069 0.00074 -3.10596 D24 0.01188 0.00000 0.00013 0.00013 0.00027 0.01215 D25 0.03709 -0.00001 -0.00015 0.00036 0.00021 0.03730 D26 -3.12751 -0.00001 -0.00007 -0.00020 -0.00027 -3.12778 D27 -0.01780 0.00000 -0.00011 -0.00062 -0.00073 -0.01853 D28 2.10365 -0.00001 -0.00012 -0.00083 -0.00095 2.10270 D29 -2.14484 -0.00001 -0.00009 -0.00080 -0.00089 -2.14574 D30 3.12144 0.00001 0.00011 -0.00027 -0.00016 3.12128 D31 -1.04030 0.00000 0.00010 -0.00048 -0.00038 -1.04068 D32 0.99439 0.00001 0.00013 -0.00045 -0.00032 0.99407 D33 3.11786 -0.00001 -0.00002 -0.00013 -0.00016 3.11770 D34 -0.01780 0.00000 0.00004 -0.00019 -0.00015 -0.01795 D35 -0.00053 0.00000 -0.00010 0.00043 0.00033 -0.00020 D36 -3.13619 0.00000 -0.00004 0.00037 0.00034 -3.13585 D37 -0.01077 0.00000 0.00002 -0.00079 -0.00077 -0.01154 D38 2.11224 -0.00001 -0.00001 -0.00101 -0.00102 2.11122 D39 -2.13784 0.00000 0.00001 -0.00101 -0.00100 -2.13884 D40 3.12451 0.00000 -0.00005 -0.00073 -0.00078 3.12374 D41 -1.03566 -0.00001 -0.00008 -0.00094 -0.00103 -1.03669 D42 0.99745 -0.00001 -0.00005 -0.00095 -0.00101 0.99645 D43 0.01709 0.00000 0.00005 0.00085 0.00090 0.01799 D44 -2.05385 0.00001 0.00008 0.00107 0.00115 -2.05270 D45 2.09153 0.00000 0.00006 0.00107 0.00114 2.09267 D46 -2.05261 0.00000 0.00003 0.00107 0.00110 -2.05151 D47 2.15964 0.00001 0.00006 0.00129 0.00135 2.16098 D48 0.02183 0.00001 0.00005 0.00129 0.00134 0.02317 D49 2.09206 0.00000 0.00002 0.00105 0.00108 2.09314 D50 0.02112 0.00001 0.00005 0.00128 0.00132 0.02245 D51 -2.11668 0.00000 0.00003 0.00128 0.00131 -2.11537 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003185 0.001800 NO RMS Displacement 0.000728 0.001200 YES Predicted change in Energy=-1.096385D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.830225 2.304259 0.160243 2 6 0 2.467598 1.070043 -0.125586 3 7 0 1.314954 1.108174 -0.824089 4 7 0 0.952568 2.403674 -0.967792 5 7 0 1.865600 3.104555 -0.379744 6 6 0 0.492706 0.018960 -1.345821 7 6 0 0.027776 -1.445841 0.617584 8 7 0 -0.395459 -0.528363 -0.348410 9 6 0 -1.761063 -0.217000 -0.273959 10 6 0 -1.179856 -1.832196 1.452512 11 6 0 -2.349035 -1.013545 0.878781 12 8 0 1.178163 -1.826983 0.720492 13 8 0 -2.321337 0.552800 -1.026183 14 1 0 2.974585 0.157298 0.145738 15 1 0 -0.108749 0.422205 -2.158699 16 1 0 1.158106 -0.763972 -1.707618 17 1 0 -1.330457 -2.912060 1.371654 18 1 0 -0.969119 -1.610709 2.501850 19 1 0 -2.780425 -0.315591 1.601156 20 1 0 -3.164882 -1.632808 0.497391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.317757 0.000000 3 N 2.166927 1.348314 0.000000 4 N 2.192701 2.187052 1.352884 0.000000 5 N 1.364757 2.136876 2.118063 1.292541 0.000000 6 C 3.599279 2.548323 1.461055 2.457893 3.512696 7 C 4.703842 3.582556 3.202849 4.264671 5.007830 8 N 4.322905 3.286586 2.414547 3.285978 4.279190 9 C 5.255969 4.422678 3.394203 3.835770 4.919005 10 C 5.904317 4.921109 4.478032 5.324256 6.083048 11 C 6.192645 5.343225 4.563581 5.097823 6.025428 12 O 4.484456 3.281959 3.319577 4.560663 5.099329 13 O 5.569003 4.900257 3.684005 3.761329 4.945682 14 H 2.151857 1.078775 2.144552 3.220979 3.192539 15 H 4.190129 3.345267 2.068494 2.543791 3.775941 16 H 3.962187 2.753399 2.076091 3.259381 4.150819 17 H 6.781502 5.702990 5.289779 6.240371 7.034332 18 H 5.936758 5.089290 4.865304 5.643276 6.210710 19 H 6.357612 5.695908 4.968003 5.284802 6.099747 20 H 7.180213 6.278402 5.415553 5.949230 6.965466 6 7 8 9 10 6 C 0.000000 7 C 2.493343 0.000000 8 N 1.443339 1.397868 0.000000 9 C 2.506799 2.346240 1.402628 0.000000 10 C 3.748988 1.518140 2.357664 2.434617 0.000000 11 C 3.753720 2.429883 2.357511 1.519541 1.538290 12 O 2.854296 1.216244 2.303312 3.495715 2.469035 13 O 2.882012 3.494977 2.310259 1.213400 3.624240 14 H 2.898898 3.387680 3.474408 4.768921 4.788019 15 H 1.088635 3.349027 2.064686 2.586691 4.389811 16 H 1.089328 2.673791 2.077624 3.297894 4.073523 17 H 4.393116 2.136168 3.084615 3.186974 1.093309 18 H 4.426886 2.138092 3.102343 3.205419 1.092967 19 H 4.417011 3.182903 3.087741 2.136557 2.209979 20 H 4.416301 3.200385 3.099174 2.137802 2.211863 11 12 13 14 15 11 C 0.000000 12 O 3.623239 0.000000 13 O 2.466392 4.578290 0.000000 14 H 5.499923 2.737672 5.438438 0.000000 15 H 4.038136 3.873594 2.489014 3.858439 0.000000 16 H 4.364835 2.650681 3.782164 2.753772 1.793157 17 H 2.210154 2.809729 4.328593 5.427450 5.007323 18 H 2.212493 2.798361 4.353881 4.922388 5.156907 19 H 1.093189 4.327851 2.804956 5.954998 4.671050 20 H 1.092955 4.353104 2.794589 6.404778 4.540687 16 17 18 19 20 16 H 0.000000 17 H 4.504347 0.000000 18 H 4.791833 1.761086 0.000000 19 H 5.163435 2.982738 2.401960 0.000000 20 H 4.930026 2.401236 2.973166 1.761013 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 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 7 0 3.221102 0.645395 -0.712452 2 6 0 2.197506 1.011243 0.032458 3 7 0 1.532989 -0.093332 0.427782 4 7 0 2.161409 -1.171857 -0.093914 5 7 0 3.166435 -0.717153 -0.767581 6 6 0 0.322079 -0.226515 1.234405 7 6 0 -1.379647 1.197104 0.096778 8 7 0 -0.881155 -0.058739 0.455106 9 6 0 -1.672616 -1.129288 0.013654 10 6 0 -2.673399 0.982821 -0.668100 11 6 0 -2.856398 -0.542977 -0.737281 12 8 0 -0.825097 2.242577 0.377332 13 8 0 -1.413790 -2.295246 0.227875 14 1 0 1.901848 2.015056 0.294567 15 1 0 0.319938 -1.228455 1.660125 16 1 0 0.353752 0.528000 2.019479 17 1 0 -3.482918 1.489357 -0.135723 18 1 0 -2.585073 1.453981 -1.650334 19 1 0 -2.848360 -0.931020 -1.759250 20 1 0 -3.778694 -0.890105 -0.264603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5013782 0.5951704 0.4805606 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.4560667967 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 3.221102 0.645395 -0.712452 2 C 2 1.925 1.100 2.197506 1.011243 0.032458 3 N 3 1.830 1.100 1.532989 -0.093332 0.427782 4 N 4 1.830 1.100 2.161409 -1.171857 -0.093914 5 N 5 1.830 1.100 3.166435 -0.717153 -0.767581 6 C 6 1.925 1.100 0.322079 -0.226515 1.234405 7 C 7 1.925 1.100 -1.379647 1.197104 0.096778 8 N 8 1.830 1.100 -0.881155 -0.058739 0.455106 9 C 9 1.925 1.100 -1.672616 -1.129288 0.013654 10 C 10 1.925 1.100 -2.673399 0.982821 -0.668100 11 C 11 1.925 1.100 -2.856398 -0.542977 -0.737281 12 O 12 1.750 1.100 -0.825097 2.242577 0.377332 13 O 13 1.750 1.100 -1.413790 -2.295246 0.227875 14 H 14 1.443 1.100 1.901848 2.015056 0.294567 15 H 15 1.443 1.100 0.319938 -1.228455 1.660125 16 H 16 1.443 1.100 0.353752 0.528000 2.019479 17 H 17 1.443 1.100 -3.482918 1.489357 -0.135723 18 H 18 1.443 1.100 -2.585073 1.453981 -1.650334 19 H 19 1.443 1.100 -2.848360 -0.931020 -1.759250 20 H 20 1.443 1.100 -3.778694 -0.890105 -0.264603 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Keep R1 ints in memory in canonical form, NReq=359703576. Error on total polarization charges = 0.00546 SCF Done: E(RB3LYP) = -657.064207815 A.U. after 7 cycles Convg = 0.5380D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 7 0.000056596 0.000024643 0.000007870 2 6 -0.000017764 -0.000057181 -0.000009527 3 7 -0.000027970 -0.000028007 0.000011426 4 7 -0.000009907 0.000021269 -0.000016507 5 7 -0.000025985 0.000044221 0.000001140 6 6 0.000045220 -0.000016478 -0.000000516 7 6 -0.000009234 -0.000006238 -0.000003099 8 7 -0.000022323 0.000017989 -0.000002340 9 6 0.000016209 -0.000011412 -0.000008306 10 6 0.000013330 0.000009552 0.000033886 11 6 -0.000023516 -0.000018197 -0.000019611 12 8 0.000016863 0.000004078 0.000013789 13 8 -0.000002269 -0.000002851 -0.000014814 14 1 -0.000007300 0.000007628 0.000015350 15 1 -0.000003424 -0.000012744 -0.000005648 16 1 0.000000568 0.000005096 0.000012433 17 1 -0.000000215 0.000006512 -0.000005987 18 1 -0.000011225 -0.000001079 -0.000005787 19 1 0.000007250 0.000005831 -0.000007984 20 1 0.000005095 0.000007366 0.000004231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057181 RMS 0.000018740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000049539 RMS 0.000010334 Search for a local minimum. Step number 15 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -1.16D-07 DEPred=-1.10D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.21D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00144 0.00225 0.00756 0.01078 0.01489 Eigenvalues --- 0.01785 0.02204 0.03204 0.03505 0.03649 Eigenvalues --- 0.04033 0.05002 0.05278 0.05572 0.05735 Eigenvalues --- 0.06691 0.08004 0.08503 0.08606 0.09090 Eigenvalues --- 0.10106 0.11456 0.13354 0.15812 0.19658 Eigenvalues --- 0.22366 0.22736 0.23722 0.24786 0.25070 Eigenvalues --- 0.25337 0.27119 0.27679 0.29454 0.30429 Eigenvalues --- 0.32147 0.32164 0.32194 0.32213 0.32730 Eigenvalues --- 0.33613 0.35870 0.36052 0.37469 0.45692 Eigenvalues --- 0.46696 0.49054 0.51350 0.65508 0.67254 Eigenvalues --- 0.72085 0.85001 1.01144 1.01356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.48238926D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.80527 -0.71138 -0.05265 -0.05209 0.01085 Iteration 1 RMS(Cart)= 0.00103158 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49020 0.00005 0.00000 0.00006 0.00006 2.49026 R2 2.57902 0.00004 0.00000 0.00006 0.00007 2.57908 R3 2.54794 0.00000 0.00000 0.00000 -0.00001 2.54794 R4 2.03859 0.00000 0.00000 -0.00001 0.00000 2.03859 R5 2.55658 0.00004 -0.00002 0.00004 0.00002 2.55660 R6 2.76099 -0.00001 0.00006 -0.00004 0.00003 2.76102 R7 2.44255 0.00002 0.00005 0.00002 0.00007 2.44262 R8 2.72752 -0.00001 0.00001 -0.00005 -0.00004 2.72747 R9 2.05722 0.00001 -0.00003 0.00005 0.00002 2.05724 R10 2.05853 -0.00001 0.00002 -0.00005 -0.00003 2.05850 R11 2.64159 0.00001 -0.00002 0.00002 0.00000 2.64159 R12 2.86887 0.00000 0.00002 -0.00001 0.00001 2.86887 R13 2.29837 0.00002 0.00002 0.00001 0.00003 2.29840 R14 2.65058 -0.00001 0.00005 -0.00003 0.00002 2.65061 R15 2.87152 0.00000 0.00000 0.00001 0.00001 2.87152 R16 2.29299 0.00001 -0.00002 0.00001 -0.00002 2.29298 R17 2.90695 0.00001 -0.00001 0.00004 0.00002 2.90697 R18 2.06605 0.00000 0.00002 0.00000 0.00002 2.06607 R19 2.06541 -0.00001 -0.00001 -0.00004 -0.00004 2.06537 R20 2.06583 0.00000 0.00003 0.00000 0.00003 2.06586 R21 2.06539 -0.00001 -0.00001 -0.00004 -0.00005 2.06533 A1 1.84305 -0.00001 0.00002 -0.00002 -0.00001 1.84304 A2 1.89772 0.00000 -0.00001 0.00001 0.00000 1.89772 A3 2.22506 0.00000 0.00005 -0.00001 0.00004 2.22510 A4 2.16035 0.00000 -0.00004 0.00000 -0.00004 2.16030 A5 1.88714 0.00000 0.00002 0.00001 0.00003 1.88718 A6 2.27184 -0.00003 -0.00016 -0.00010 -0.00026 2.27159 A7 2.12375 0.00003 0.00016 0.00009 0.00025 2.12400 A8 1.85637 0.00001 -0.00001 -0.00001 -0.00001 1.85636 A9 1.94047 -0.00001 -0.00002 0.00001 -0.00001 1.94046 A10 1.96301 0.00000 0.00010 -0.00007 0.00003 1.96304 A11 1.87698 0.00001 -0.00017 0.00020 0.00002 1.87700 A12 1.88667 0.00000 -0.00002 -0.00005 -0.00007 1.88660 A13 1.89282 -0.00001 0.00000 0.00000 -0.00001 1.89281 A14 1.91012 0.00000 0.00003 -0.00006 -0.00003 1.91009 A15 1.93447 0.00000 0.00006 0.00000 0.00006 1.93453 A16 1.88204 0.00000 0.00001 -0.00001 0.00000 1.88204 A17 2.15379 0.00000 -0.00003 0.00001 -0.00001 2.15378 A18 2.24735 0.00000 0.00002 -0.00001 0.00002 2.24737 A19 2.14138 -0.00002 -0.00016 -0.00002 -0.00017 2.14121 A20 2.15509 0.00001 0.00015 -0.00001 0.00013 2.15523 A21 1.98646 0.00001 0.00000 0.00002 0.00002 1.98648 A22 1.87615 0.00000 -0.00003 -0.00002 -0.00005 1.87610 A23 2.16214 0.00000 -0.00005 0.00003 -0.00002 2.16212 A24 2.24488 0.00000 0.00008 -0.00001 0.00007 2.24495 A25 1.83800 0.00000 -0.00001 -0.00002 -0.00003 1.83797 A26 1.89680 0.00000 -0.00008 -0.00011 -0.00019 1.89662 A27 1.89976 0.00000 0.00010 0.00012 0.00022 1.89998 A28 1.97508 0.00000 -0.00012 -0.00006 -0.00018 1.97490 A29 1.97880 0.00000 0.00009 0.00005 0.00014 1.97894 A30 1.87310 0.00000 0.00003 0.00002 0.00005 1.87315 A31 1.84192 0.00000 0.00002 0.00001 0.00003 1.84194 A32 1.89579 0.00000 -0.00012 -0.00012 -0.00024 1.89555 A33 1.89771 0.00000 0.00011 0.00010 0.00020 1.89792 A34 1.97496 0.00000 -0.00014 -0.00007 -0.00022 1.97474 A35 1.97791 0.00000 0.00012 0.00007 0.00019 1.97811 A36 1.87315 0.00000 0.00001 0.00001 0.00003 1.87318 D1 0.00249 0.00001 -0.00006 0.00013 0.00007 0.00256 D2 -3.12754 0.00001 0.00006 0.00010 0.00016 -3.12738 D3 0.00124 -0.00001 -0.00006 -0.00002 -0.00008 0.00117 D4 -0.00521 -0.00001 0.00015 -0.00020 -0.00005 -0.00526 D5 -3.11426 -0.00001 -0.00078 -0.00049 -0.00127 -3.11553 D6 3.12534 0.00000 0.00004 -0.00016 -0.00012 3.12522 D7 0.01630 -0.00001 -0.00089 -0.00045 -0.00135 0.01495 D8 0.00584 0.00000 -0.00018 0.00018 0.00000 0.00584 D9 3.11821 0.00000 0.00065 0.00044 0.00108 3.11929 D10 1.44411 0.00000 -0.00007 0.00019 0.00012 1.44423 D11 -2.75623 0.00000 -0.00013 0.00027 0.00014 -2.75609 D12 -0.66669 0.00001 -0.00016 0.00035 0.00019 -0.66650 D13 -1.66114 0.00000 -0.00111 -0.00013 -0.00124 -1.66238 D14 0.42171 0.00000 -0.00116 -0.00005 -0.00122 0.42049 D15 2.51125 0.00000 -0.00120 0.00003 -0.00117 2.51008 D16 -0.00439 0.00001 0.00015 -0.00010 0.00005 -0.00435 D17 -1.39721 0.00001 -0.00037 0.00012 -0.00025 -1.39746 D18 1.77014 0.00001 0.00020 0.00028 0.00048 1.77061 D19 2.81238 0.00000 -0.00021 -0.00008 -0.00029 2.81209 D20 -0.30345 0.00000 0.00035 0.00008 0.00043 -0.30302 D21 0.70008 0.00000 -0.00030 -0.00004 -0.00034 0.69975 D22 -2.41575 0.00000 0.00026 0.00012 0.00039 -2.41536 D23 -3.10596 0.00000 0.00076 0.00021 0.00097 -3.10499 D24 0.01215 0.00000 0.00025 0.00006 0.00031 0.01246 D25 0.03730 0.00000 0.00026 0.00037 0.00062 0.03793 D26 -3.12778 0.00000 -0.00025 0.00022 -0.00003 -3.12781 D27 -0.01853 0.00000 -0.00071 -0.00048 -0.00120 -0.01973 D28 2.10270 0.00000 -0.00091 -0.00062 -0.00153 2.10117 D29 -2.14574 0.00000 -0.00087 -0.00059 -0.00146 -2.14719 D30 3.12128 0.00000 -0.00018 -0.00065 -0.00083 3.12045 D31 -1.04068 -0.00001 -0.00037 -0.00080 -0.00116 -1.04184 D32 0.99407 0.00000 -0.00033 -0.00076 -0.00109 0.99298 D33 3.11770 0.00000 -0.00018 0.00025 0.00007 3.11777 D34 -0.01795 0.00000 -0.00024 0.00011 -0.00013 -0.01808 D35 -0.00020 0.00000 0.00034 0.00040 0.00074 0.00054 D36 -3.13585 0.00000 0.00028 0.00026 0.00054 -3.13531 D37 -0.01154 0.00000 -0.00077 -0.00068 -0.00144 -0.01299 D38 2.11122 -0.00001 -0.00099 -0.00082 -0.00181 2.10941 D39 -2.13884 0.00000 -0.00098 -0.00082 -0.00179 -2.14063 D40 3.12374 0.00000 -0.00071 -0.00052 -0.00123 3.12251 D41 -1.03669 0.00000 -0.00093 -0.00067 -0.00160 -1.03828 D42 0.99645 0.00000 -0.00092 -0.00066 -0.00158 0.99486 D43 0.01799 0.00000 0.00089 0.00069 0.00158 0.01957 D44 -2.05270 0.00000 0.00110 0.00087 0.00197 -2.05073 D45 2.09267 0.00000 0.00110 0.00086 0.00195 2.09462 D46 -2.05151 0.00000 0.00106 0.00087 0.00193 -2.04958 D47 2.16098 0.00001 0.00127 0.00105 0.00232 2.16330 D48 0.02317 0.00001 0.00127 0.00103 0.00230 0.02547 D49 2.09314 0.00000 0.00104 0.00085 0.00190 2.09504 D50 0.02245 0.00001 0.00125 0.00104 0.00229 0.02473 D51 -2.11537 0.00000 0.00125 0.00102 0.00227 -2.11310 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004541 0.001800 NO RMS Displacement 0.001031 0.001200 YES Predicted change in Energy=-9.241066D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.830955 2.304615 0.159256 2 6 0 2.467392 1.070332 -0.125230 3 7 0 1.314774 1.108565 -0.823763 4 7 0 0.953286 2.404175 -0.968849 5 7 0 1.866845 3.105053 -0.381531 6 6 0 0.492672 0.019165 -1.345374 7 6 0 0.027772 -1.445520 0.617950 8 7 0 -0.395568 -0.528046 -0.348001 9 6 0 -1.761357 -0.217332 -0.273984 10 6 0 -1.180053 -1.832962 1.452100 11 6 0 -2.349096 -1.013605 0.879066 12 8 0 1.178318 -1.826153 0.721145 13 8 0 -2.321803 0.551947 -1.026600 14 1 0 2.973626 0.157478 0.147122 15 1 0 -0.108719 0.422168 -2.158434 16 1 0 1.158229 -0.763764 -1.706841 17 1 0 -1.330642 -2.912701 1.369457 18 1 0 -0.969697 -1.613112 2.501835 19 1 0 -2.779270 -0.315220 1.601771 20 1 0 -3.165763 -1.632185 0.498407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.317788 0.000000 3 N 2.166949 1.348310 0.000000 4 N 2.192755 2.187086 1.352896 0.000000 5 N 1.364793 2.136922 2.118092 1.292580 0.000000 6 C 3.599272 2.548180 1.461069 2.458090 3.512841 7 C 4.704439 3.582398 3.202853 4.265520 5.008879 8 N 4.323393 3.286484 2.414563 3.286758 4.280075 9 C 5.257113 4.422954 3.394531 3.837241 4.920737 10 C 5.905859 4.921477 4.478426 5.325923 6.085210 11 C 6.193677 5.343216 4.563680 5.099190 6.027156 12 O 4.484436 3.281415 3.319327 4.560964 5.099681 13 O 5.570369 4.900773 3.684516 3.763016 4.947649 14 H 2.151906 1.078773 2.144523 3.220996 3.192591 15 H 4.190104 3.345203 2.068531 2.543878 3.775991 16 H 3.961727 2.753054 2.076042 3.259213 4.150461 17 H 6.782614 5.702955 5.289520 6.241247 7.035854 18 H 5.939799 5.090768 4.866820 5.646424 6.214567 19 H 6.357594 5.694713 4.967049 5.285374 6.100667 20 H 7.181507 6.278930 5.416185 5.950766 6.967271 6 7 8 9 10 6 C 0.000000 7 C 2.493207 0.000000 8 N 1.443317 1.397869 0.000000 9 C 2.506881 2.346269 1.402640 0.000000 10 C 3.748899 1.518143 2.357665 2.434654 0.000000 11 C 3.753717 2.429863 2.357484 1.519544 1.538303 12 O 2.854087 1.216259 2.303318 3.495751 2.469060 13 O 2.882142 3.494986 2.310251 1.213392 3.624270 14 H 2.898588 3.386641 3.473696 4.768425 4.787261 15 H 1.088645 3.348911 2.064669 2.586759 4.389684 16 H 1.089313 2.673459 2.077569 3.297824 4.073040 17 H 4.392109 2.136041 3.083927 3.186130 1.093318 18 H 4.427626 2.138236 3.102992 3.206260 1.092944 19 H 4.416230 3.181976 3.086899 2.136396 2.209850 20 H 4.417084 3.201219 3.099921 2.137933 2.211987 11 12 13 14 15 11 C 0.000000 12 O 3.623234 0.000000 13 O 2.466426 4.578299 0.000000 14 H 5.498959 2.736315 5.438272 0.000000 15 H 4.038210 3.873421 2.489103 3.858303 0.000000 16 H 4.364707 2.650319 3.782122 2.753458 1.793189 17 H 2.210045 2.809943 4.327502 5.426493 5.006042 18 H 2.212585 2.798252 4.354942 4.922342 5.157689 19 H 1.093204 4.326769 2.805279 5.952753 4.670624 20 H 1.092926 4.354111 2.794342 6.404561 4.541442 16 17 18 19 20 16 H 0.000000 17 H 4.502890 0.000000 18 H 4.791911 1.761106 0.000000 19 H 5.162558 2.983186 2.401915 0.000000 20 H 4.930942 2.401274 2.972675 1.761019 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 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 7 0 3.221801 0.645736 -0.711747 2 6 0 2.197269 1.011246 0.032095 3 7 0 1.532935 -0.093572 0.427034 4 7 0 2.162356 -1.171933 -0.093824 5 7 0 3.167822 -0.716882 -0.766677 6 6 0 0.322064 -0.226866 1.233723 7 6 0 -1.379723 1.197031 0.096832 8 7 0 -0.881223 -0.058979 0.454571 9 6 0 -1.673149 -1.129323 0.013417 10 6 0 -2.674240 0.983157 -0.666869 11 6 0 -2.856745 -0.542646 -0.737533 12 8 0 -0.824801 2.242350 0.377288 13 8 0 -1.414638 -2.295329 0.227708 14 1 0 1.900766 2.014955 0.293641 15 1 0 0.319934 -1.228865 1.659331 16 1 0 0.353823 0.527593 2.018824 17 1 0 -3.483284 1.488594 -0.132712 18 1 0 -2.587471 1.455597 -1.648602 19 1 0 -2.847688 -0.929584 -1.759928 20 1 0 -3.779263 -0.890639 -0.265995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5018086 0.5949762 0.4803906 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.4268555473 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 3.221801 0.645736 -0.711747 2 C 2 1.925 1.100 2.197269 1.011246 0.032095 3 N 3 1.830 1.100 1.532935 -0.093572 0.427034 4 N 4 1.830 1.100 2.162356 -1.171933 -0.093824 5 N 5 1.830 1.100 3.167822 -0.716882 -0.766677 6 C 6 1.925 1.100 0.322064 -0.226866 1.233723 7 C 7 1.925 1.100 -1.379723 1.197031 0.096832 8 N 8 1.830 1.100 -0.881223 -0.058979 0.454571 9 C 9 1.925 1.100 -1.673149 -1.129323 0.013417 10 C 10 1.925 1.100 -2.674240 0.983157 -0.666869 11 C 11 1.925 1.100 -2.856745 -0.542646 -0.737533 12 O 12 1.750 1.100 -0.824801 2.242350 0.377288 13 O 13 1.750 1.100 -1.414638 -2.295329 0.227708 14 H 14 1.443 1.100 1.900766 2.014955 0.293641 15 H 15 1.443 1.100 0.319934 -1.228865 1.659331 16 H 16 1.443 1.100 0.353823 0.527593 2.018824 17 H 17 1.443 1.100 -3.483284 1.488594 -0.132712 18 H 18 1.443 1.100 -2.587471 1.455597 -1.648602 19 H 19 1.443 1.100 -2.847688 -0.929584 -1.759928 20 H 20 1.443 1.100 -3.779263 -0.890639 -0.265995 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Keep R1 ints in memory in canonical form, NReq=359703576. Error on total polarization charges = 0.00546 SCF Done: E(RB3LYP) = -657.064207771 A.U. after 7 cycles Convg = 0.8630D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 7 0.000016725 0.000013729 0.000013316 2 6 -0.000005327 -0.000006365 -0.000014633 3 7 -0.000000769 -0.000033611 0.000004647 4 7 0.000014629 0.000018805 -0.000013590 5 7 -0.000031685 -0.000002102 -0.000003893 6 6 0.000010360 0.000028886 0.000006369 7 6 -0.000012993 -0.000022516 -0.000008736 8 7 -0.000012164 -0.000008105 0.000009911 9 6 0.000040609 -0.000016537 -0.000003695 10 6 0.000011463 0.000019106 0.000020436 11 6 -0.000019214 -0.000003862 -0.000010213 12 8 0.000000330 0.000013062 0.000017519 13 8 -0.000010064 0.000000899 -0.000016277 14 1 -0.000002309 0.000006798 0.000010811 15 1 0.000003190 -0.000013376 -0.000004368 16 1 0.000003842 -0.000002327 0.000002116 17 1 0.000001264 0.000003919 -0.000002432 18 1 -0.000009455 -0.000000202 0.000000350 19 1 0.000000412 0.000002663 -0.000007847 20 1 0.000001156 0.000001137 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040609 RMS 0.000013336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019311 RMS 0.000005655 Search for a local minimum. Step number 16 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= 4.31D-08 DEPred=-9.24D-08 R=-4.66D-01 Trust test=-4.66D-01 RLast= 8.69D-03 DXMaxT set to 7.16D-01 ITU= -1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00116 0.00201 0.00763 0.01113 0.01542 Eigenvalues --- 0.01776 0.02220 0.03293 0.03462 0.03797 Eigenvalues --- 0.04038 0.04998 0.05278 0.05571 0.05792 Eigenvalues --- 0.06716 0.07851 0.08502 0.08607 0.09096 Eigenvalues --- 0.10036 0.11373 0.13280 0.15786 0.20213 Eigenvalues --- 0.22322 0.22731 0.23928 0.24988 0.25110 Eigenvalues --- 0.25348 0.27206 0.28541 0.29454 0.30436 Eigenvalues --- 0.32137 0.32164 0.32192 0.32220 0.32709 Eigenvalues --- 0.33598 0.35791 0.36337 0.37598 0.45585 Eigenvalues --- 0.46883 0.49114 0.51505 0.65545 0.67438 Eigenvalues --- 0.72132 0.84873 1.01330 1.01441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.13652578D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10038 -0.02032 -0.09387 0.01399 -0.00019 Iteration 1 RMS(Cart)= 0.00037312 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49026 0.00002 0.00001 0.00001 0.00003 2.49028 R2 2.57908 0.00001 0.00001 0.00003 0.00004 2.57912 R3 2.54794 0.00000 0.00000 -0.00001 -0.00001 2.54793 R4 2.03859 0.00000 0.00000 0.00000 0.00000 2.03858 R5 2.55660 0.00001 0.00000 0.00003 0.00003 2.55663 R6 2.76102 -0.00001 0.00001 -0.00003 -0.00002 2.76100 R7 2.44262 -0.00001 0.00002 -0.00002 -0.00001 2.44261 R8 2.72747 0.00001 0.00000 0.00003 0.00002 2.72750 R9 2.05724 0.00000 0.00000 0.00000 0.00000 2.05724 R10 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 R11 2.64159 0.00000 0.00000 0.00000 0.00000 2.64160 R12 2.86887 0.00000 0.00000 -0.00001 -0.00001 2.86887 R13 2.29840 0.00000 0.00000 0.00000 0.00000 2.29840 R14 2.65061 -0.00002 0.00000 -0.00003 -0.00003 2.65058 R15 2.87152 0.00000 0.00000 0.00001 0.00001 2.87153 R16 2.29298 0.00001 0.00000 0.00001 0.00001 2.29299 R17 2.90697 0.00000 0.00000 0.00001 0.00001 2.90698 R18 2.06607 0.00000 0.00000 0.00001 0.00001 2.06608 R19 2.06537 0.00000 -0.00001 -0.00001 -0.00002 2.06535 R20 2.06586 0.00000 0.00000 0.00001 0.00001 2.06586 R21 2.06533 0.00000 -0.00001 -0.00001 -0.00002 2.06531 A1 1.84304 -0.00001 0.00000 -0.00003 -0.00002 1.84302 A2 1.89772 0.00000 0.00000 0.00003 0.00002 1.89774 A3 2.22510 0.00000 0.00001 -0.00002 -0.00001 2.22509 A4 2.16030 0.00000 -0.00001 -0.00001 -0.00002 2.16029 A5 1.88718 0.00000 0.00001 -0.00002 -0.00001 1.88717 A6 2.27159 0.00001 -0.00004 0.00002 -0.00002 2.27156 A7 2.12400 0.00000 0.00004 0.00000 0.00004 2.12404 A8 1.85636 0.00000 0.00000 0.00001 0.00001 1.85637 A9 1.94046 0.00000 0.00000 0.00001 0.00001 1.94047 A10 1.96304 0.00000 0.00002 0.00001 0.00003 1.96307 A11 1.87700 0.00001 -0.00001 0.00003 0.00002 1.87702 A12 1.88660 0.00000 -0.00001 0.00000 0.00000 1.88660 A13 1.89281 0.00000 -0.00002 -0.00001 -0.00002 1.89279 A14 1.91009 0.00000 0.00001 0.00000 0.00001 1.91009 A15 1.93453 0.00000 0.00001 -0.00003 -0.00002 1.93450 A16 1.88204 0.00000 0.00000 0.00000 0.00000 1.88204 A17 2.15378 0.00000 0.00000 0.00000 0.00000 2.15378 A18 2.24737 0.00000 0.00000 0.00000 0.00000 2.24736 A19 2.14121 0.00002 -0.00003 0.00005 0.00002 2.14123 A20 2.15523 -0.00002 0.00002 -0.00004 -0.00002 2.15521 A21 1.98648 0.00000 0.00000 -0.00001 -0.00001 1.98647 A22 1.87610 0.00001 -0.00001 0.00002 0.00001 1.87612 A23 2.16212 0.00000 -0.00001 0.00001 0.00001 2.16213 A24 2.24495 -0.00001 0.00001 -0.00003 -0.00002 2.24493 A25 1.83797 0.00000 -0.00001 0.00000 -0.00001 1.83796 A26 1.89662 0.00000 -0.00003 -0.00007 -0.00010 1.89652 A27 1.89998 0.00000 0.00003 0.00008 0.00011 1.90008 A28 1.97490 0.00000 -0.00003 -0.00006 -0.00009 1.97481 A29 1.97894 0.00000 0.00002 0.00005 0.00007 1.97901 A30 1.87315 0.00000 0.00001 0.00001 0.00001 1.87316 A31 1.84194 -0.00001 0.00000 -0.00002 -0.00002 1.84193 A32 1.89555 0.00000 -0.00003 -0.00006 -0.00009 1.89546 A33 1.89792 0.00000 0.00003 0.00007 0.00010 1.89802 A34 1.97474 0.00000 -0.00003 -0.00005 -0.00008 1.97466 A35 1.97811 0.00000 0.00003 0.00005 0.00008 1.97819 A36 1.87318 0.00000 0.00000 0.00001 0.00001 1.87319 D1 0.00256 0.00000 0.00003 -0.00015 -0.00013 0.00244 D2 -3.12738 0.00000 0.00003 0.00011 0.00013 -3.12725 D3 0.00117 0.00000 -0.00004 0.00002 -0.00002 0.00115 D4 -0.00526 0.00001 0.00000 0.00023 0.00023 -0.00503 D5 -3.11553 0.00001 -0.00020 0.00005 -0.00014 -3.11567 D6 3.12522 0.00000 0.00000 -0.00002 -0.00002 3.12519 D7 0.01495 0.00000 -0.00020 -0.00019 -0.00039 0.01456 D8 0.00584 -0.00001 -0.00002 -0.00021 -0.00023 0.00560 D9 3.11929 -0.00001 0.00015 -0.00005 0.00010 3.11939 D10 1.44423 0.00000 0.00010 0.00004 0.00013 1.44436 D11 -2.75609 0.00000 0.00008 0.00005 0.00013 -2.75596 D12 -0.66650 0.00000 0.00008 0.00003 0.00011 -0.66639 D13 -1.66238 0.00000 -0.00012 -0.00016 -0.00028 -1.66266 D14 0.42049 0.00000 -0.00013 -0.00015 -0.00028 0.42021 D15 2.51008 0.00000 -0.00013 -0.00017 -0.00030 2.50978 D16 -0.00435 0.00001 0.00004 0.00011 0.00016 -0.00419 D17 -1.39746 0.00000 -0.00005 -0.00003 -0.00008 -1.39754 D18 1.77061 0.00000 0.00006 -0.00003 0.00003 1.77064 D19 2.81209 0.00000 -0.00004 -0.00006 -0.00010 2.81198 D20 -0.30302 0.00000 0.00007 -0.00006 0.00000 -0.30302 D21 0.69975 0.00000 -0.00004 -0.00002 -0.00006 0.69968 D22 -2.41536 0.00000 0.00006 -0.00002 0.00004 -2.41532 D23 -3.10499 0.00000 0.00014 0.00007 0.00022 -3.10478 D24 0.01246 0.00000 0.00005 0.00007 0.00012 0.01257 D25 0.03793 0.00000 0.00007 0.00016 0.00023 0.03815 D26 -3.12781 0.00000 -0.00003 0.00016 0.00013 -3.12768 D27 -0.01973 0.00000 -0.00017 -0.00033 -0.00050 -0.02023 D28 2.10117 0.00000 -0.00022 -0.00044 -0.00066 2.10051 D29 -2.14719 0.00000 -0.00021 -0.00043 -0.00064 -2.14783 D30 3.12045 0.00000 -0.00009 -0.00043 -0.00052 3.11993 D31 -1.04184 -0.00001 -0.00014 -0.00054 -0.00068 -1.04252 D32 0.99298 -0.00001 -0.00013 -0.00053 -0.00066 0.99233 D33 3.11777 0.00000 0.00000 0.00023 0.00023 3.11800 D34 -0.01808 0.00000 -0.00003 0.00014 0.00011 -0.01798 D35 0.00054 0.00000 0.00010 0.00023 0.00033 0.00088 D36 -3.13531 0.00000 0.00007 0.00014 0.00021 -3.13510 D37 -0.01299 0.00000 -0.00021 -0.00042 -0.00063 -0.01361 D38 2.10941 0.00000 -0.00026 -0.00052 -0.00078 2.10863 D39 -2.14063 0.00000 -0.00026 -0.00051 -0.00077 -2.14140 D40 3.12251 0.00000 -0.00017 -0.00033 -0.00049 3.12202 D41 -1.03828 0.00000 -0.00022 -0.00043 -0.00065 -1.03893 D42 0.99486 0.00000 -0.00022 -0.00041 -0.00063 0.99423 D43 0.01957 0.00000 0.00023 0.00045 0.00068 0.02025 D44 -2.05073 0.00000 0.00028 0.00056 0.00084 -2.04989 D45 2.09462 0.00000 0.00028 0.00055 0.00083 2.09545 D46 -2.04958 0.00000 0.00027 0.00057 0.00085 -2.04874 D47 2.16330 0.00000 0.00033 0.00068 0.00101 2.16431 D48 0.02547 0.00000 0.00033 0.00067 0.00100 0.02647 D49 2.09504 0.00000 0.00027 0.00057 0.00084 2.09588 D50 0.02473 0.00000 0.00033 0.00068 0.00101 0.02574 D51 -2.11310 0.00000 0.00032 0.00067 0.00099 -2.11210 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001795 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-1.837819D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3178 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3648 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3483 -DE/DX = 0.0 ! ! R4 R(2,14) 1.0788 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3529 -DE/DX = 0.0 ! ! R6 R(3,6) 1.4611 -DE/DX = 0.0 ! ! R7 R(4,5) 1.2926 -DE/DX = 0.0 ! ! R8 R(6,8) 1.4433 -DE/DX = 0.0 ! ! R9 R(6,15) 1.0886 -DE/DX = 0.0 ! ! R10 R(6,16) 1.0893 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3979 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5181 -DE/DX = 0.0 ! ! R13 R(7,12) 1.2163 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4026 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5195 -DE/DX = 0.0 ! ! R16 R(9,13) 1.2134 -DE/DX = 0.0 ! ! R17 R(10,11) 1.5383 -DE/DX = 0.0 ! ! R18 R(10,17) 1.0933 -DE/DX = 0.0 ! ! R19 R(10,18) 1.0929 -DE/DX = 0.0 ! ! R20 R(11,19) 1.0932 -DE/DX = 0.0 ! ! R21 R(11,20) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.5984 -DE/DX = 0.0 ! ! A2 A(1,2,3) 108.7313 -DE/DX = 0.0 ! ! A3 A(1,2,14) 127.4888 -DE/DX = 0.0 ! ! A4 A(3,2,14) 123.7763 -DE/DX = 0.0 ! ! A5 A(2,3,4) 108.1274 -DE/DX = 0.0 ! ! A6 A(2,3,6) 130.1523 -DE/DX = 0.0 ! ! A7 A(4,3,6) 121.6963 -DE/DX = 0.0 ! ! A8 A(3,4,5) 106.3616 -DE/DX = 0.0 ! ! A9 A(1,5,4) 111.1802 -DE/DX = 0.0 ! ! A10 A(3,6,8) 112.4741 -DE/DX = 0.0 ! ! A11 A(3,6,15) 107.5444 -DE/DX = 0.0 ! ! A12 A(3,6,16) 108.0944 -DE/DX = 0.0 ! ! A13 A(8,6,15) 108.4502 -DE/DX = 0.0 ! ! A14 A(8,6,16) 109.4399 -DE/DX = 0.0 ! ! A15 A(15,6,16) 110.8401 -DE/DX = 0.0 ! ! A16 A(8,7,10) 107.8329 -DE/DX = 0.0 ! ! A17 A(8,7,12) 123.4025 -DE/DX = 0.0 ! ! A18 A(10,7,12) 128.7646 -DE/DX = 0.0 ! ! A19 A(6,8,7) 122.682 -DE/DX = 0.0 ! ! A20 A(6,8,9) 123.4855 -DE/DX = 0.0 ! ! A21 A(7,8,9) 113.8171 -DE/DX = 0.0 ! ! A22 A(8,9,11) 107.4928 -DE/DX = 0.0 ! ! A23 A(8,9,13) 123.8803 -DE/DX = 0.0 ! ! A24 A(11,9,13) 128.6259 -DE/DX = 0.0 ! ! A25 A(7,10,11) 105.3079 -DE/DX = 0.0 ! ! A26 A(7,10,17) 108.6682 -DE/DX = 0.0 ! ! A27 A(7,10,18) 108.8608 -DE/DX = 0.0 ! ! A28 A(11,10,17) 113.1532 -DE/DX = 0.0 ! ! A29 A(11,10,18) 113.385 -DE/DX = 0.0 ! ! A30 A(17,10,18) 107.3235 -DE/DX = 0.0 ! ! A31 A(9,11,10) 105.5356 -DE/DX = 0.0 ! ! A32 A(9,11,19) 108.6071 -DE/DX = 0.0 ! ! A33 A(9,11,20) 108.7426 -DE/DX = 0.0 ! ! A34 A(10,11,19) 113.1444 -DE/DX = 0.0 ! ! A35 A(10,11,20) 113.3371 -DE/DX = 0.0 ! ! A36 A(19,11,20) 107.3252 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.1469 -DE/DX = 0.0 ! ! D2 D(5,1,2,14) -179.1858 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.0668 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.3013 -DE/DX = 0.0 ! ! D5 D(1,2,3,6) -178.5064 -DE/DX = 0.0 ! ! D6 D(14,2,3,4) 179.0617 -DE/DX = 0.0 ! ! D7 D(14,2,3,6) 0.8565 -DE/DX = 0.0 ! ! D8 D(2,3,4,5) 0.3344 -DE/DX = 0.0 ! ! D9 D(6,3,4,5) 178.7221 -DE/DX = 0.0 ! ! D10 D(2,3,6,8) 82.748 -DE/DX = 0.0 ! ! D11 D(2,3,6,15) -157.9123 -DE/DX = 0.0 ! ! D12 D(2,3,6,16) -38.1879 -DE/DX = 0.0 ! ! D13 D(4,3,6,8) -95.2472 -DE/DX = 0.0 ! ! D14 D(4,3,6,15) 24.0925 -DE/DX = 0.0 ! ! D15 D(4,3,6,16) 143.817 -DE/DX = 0.0 ! ! D16 D(3,4,5,1) -0.249 -DE/DX = 0.0 ! ! D17 D(3,6,8,7) -80.0687 -DE/DX = 0.0 ! ! D18 D(3,6,8,9) 101.4487 -DE/DX = 0.0 ! ! D19 D(15,6,8,7) 161.1208 -DE/DX = 0.0 ! ! D20 D(15,6,8,9) -17.3617 -DE/DX = 0.0 ! ! D21 D(16,6,8,7) 40.0925 -DE/DX = 0.0 ! ! D22 D(16,6,8,9) -138.3901 -DE/DX = 0.0 ! ! D23 D(10,7,8,6) -177.903 -DE/DX = 0.0 ! ! D24 D(10,7,8,9) 0.7137 -DE/DX = 0.0 ! ! D25 D(12,7,8,6) 2.173 -DE/DX = 0.0 ! ! D26 D(12,7,8,9) -179.2104 -DE/DX = 0.0 ! ! D27 D(8,7,10,11) -1.1302 -DE/DX = 0.0 ! ! D28 D(8,7,10,17) 120.3882 -DE/DX = 0.0 ! ! D29 D(8,7,10,18) -123.025 -DE/DX = 0.0 ! ! D30 D(12,7,10,11) 178.7886 -DE/DX = 0.0 ! ! D31 D(12,7,10,17) -59.6931 -DE/DX = 0.0 ! ! D32 D(12,7,10,18) 56.8937 -DE/DX = 0.0 ! ! D33 D(6,8,9,11) 178.6351 -DE/DX = 0.0 ! ! D34 D(6,8,9,13) -1.0361 -DE/DX = 0.0 ! ! D35 D(7,8,9,11) 0.0312 -DE/DX = 0.0 ! ! D36 D(7,8,9,13) -179.64 -DE/DX = 0.0 ! ! D37 D(8,9,11,10) -0.744 -DE/DX = 0.0 ! ! D38 D(8,9,11,19) 120.8603 -DE/DX = 0.0 ! ! D39 D(8,9,11,20) -122.649 -DE/DX = 0.0 ! ! D40 D(13,9,11,10) 178.9066 -DE/DX = 0.0 ! ! D41 D(13,9,11,19) -59.4891 -DE/DX = 0.0 ! ! D42 D(13,9,11,20) 57.0016 -DE/DX = 0.0 ! ! D43 D(7,10,11,9) 1.1214 -DE/DX = 0.0 ! ! D44 D(7,10,11,19) -117.4983 -DE/DX = 0.0 ! ! D45 D(7,10,11,20) 120.013 -DE/DX = 0.0 ! ! D46 D(17,10,11,9) -117.4323 -DE/DX = 0.0 ! ! D47 D(17,10,11,19) 123.948 -DE/DX = 0.0 ! ! D48 D(17,10,11,20) 1.4593 -DE/DX = 0.0 ! ! D49 D(18,10,11,9) 120.0368 -DE/DX = 0.0 ! ! D50 D(18,10,11,19) 1.4172 -DE/DX = 0.0 ! ! D51 D(18,10,11,20) -121.0715 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.830955 2.304615 0.159256 2 6 0 2.467392 1.070332 -0.125230 3 7 0 1.314774 1.108565 -0.823763 4 7 0 0.953286 2.404175 -0.968849 5 7 0 1.866845 3.105053 -0.381531 6 6 0 0.492672 0.019165 -1.345374 7 6 0 0.027772 -1.445520 0.617950 8 7 0 -0.395568 -0.528046 -0.348001 9 6 0 -1.761357 -0.217332 -0.273984 10 6 0 -1.180053 -1.832962 1.452100 11 6 0 -2.349096 -1.013605 0.879066 12 8 0 1.178318 -1.826153 0.721145 13 8 0 -2.321803 0.551947 -1.026600 14 1 0 2.973626 0.157478 0.147122 15 1 0 -0.108719 0.422168 -2.158434 16 1 0 1.158229 -0.763764 -1.706841 17 1 0 -1.330642 -2.912701 1.369457 18 1 0 -0.969697 -1.613112 2.501835 19 1 0 -2.779270 -0.315220 1.601771 20 1 0 -3.165763 -1.632185 0.498407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.317788 0.000000 3 N 2.166949 1.348310 0.000000 4 N 2.192755 2.187086 1.352896 0.000000 5 N 1.364793 2.136922 2.118092 1.292580 0.000000 6 C 3.599272 2.548180 1.461069 2.458090 3.512841 7 C 4.704439 3.582398 3.202853 4.265520 5.008879 8 N 4.323393 3.286484 2.414563 3.286758 4.280075 9 C 5.257113 4.422954 3.394531 3.837241 4.920737 10 C 5.905859 4.921477 4.478426 5.325923 6.085210 11 C 6.193677 5.343216 4.563680 5.099190 6.027156 12 O 4.484436 3.281415 3.319327 4.560964 5.099681 13 O 5.570369 4.900773 3.684516 3.763016 4.947649 14 H 2.151906 1.078773 2.144523 3.220996 3.192591 15 H 4.190104 3.345203 2.068531 2.543878 3.775991 16 H 3.961727 2.753054 2.076042 3.259213 4.150461 17 H 6.782614 5.702955 5.289520 6.241247 7.035854 18 H 5.939799 5.090768 4.866820 5.646424 6.214567 19 H 6.357594 5.694713 4.967049 5.285374 6.100667 20 H 7.181507 6.278930 5.416185 5.950766 6.967271 6 7 8 9 10 6 C 0.000000 7 C 2.493207 0.000000 8 N 1.443317 1.397869 0.000000 9 C 2.506881 2.346269 1.402640 0.000000 10 C 3.748899 1.518143 2.357665 2.434654 0.000000 11 C 3.753717 2.429863 2.357484 1.519544 1.538303 12 O 2.854087 1.216259 2.303318 3.495751 2.469060 13 O 2.882142 3.494986 2.310251 1.213392 3.624270 14 H 2.898588 3.386641 3.473696 4.768425 4.787261 15 H 1.088645 3.348911 2.064669 2.586759 4.389684 16 H 1.089313 2.673459 2.077569 3.297824 4.073040 17 H 4.392109 2.136041 3.083927 3.186130 1.093318 18 H 4.427626 2.138236 3.102992 3.206260 1.092944 19 H 4.416230 3.181976 3.086899 2.136396 2.209850 20 H 4.417084 3.201219 3.099921 2.137933 2.211987 11 12 13 14 15 11 C 0.000000 12 O 3.623234 0.000000 13 O 2.466426 4.578299 0.000000 14 H 5.498959 2.736315 5.438272 0.000000 15 H 4.038210 3.873421 2.489103 3.858303 0.000000 16 H 4.364707 2.650319 3.782122 2.753458 1.793189 17 H 2.210045 2.809943 4.327502 5.426493 5.006042 18 H 2.212585 2.798252 4.354942 4.922342 5.157689 19 H 1.093204 4.326769 2.805279 5.952753 4.670624 20 H 1.092926 4.354111 2.794342 6.404561 4.541442 16 17 18 19 20 16 H 0.000000 17 H 4.502890 0.000000 18 H 4.791911 1.761106 0.000000 19 H 5.162558 2.983186 2.401915 0.000000 20 H 4.930942 2.401274 2.972675 1.761019 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 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 7 0 3.221801 0.645736 -0.711747 2 6 0 2.197269 1.011246 0.032095 3 7 0 1.532935 -0.093572 0.427034 4 7 0 2.162356 -1.171933 -0.093824 5 7 0 3.167822 -0.716882 -0.766677 6 6 0 0.322064 -0.226866 1.233723 7 6 0 -1.379723 1.197031 0.096832 8 7 0 -0.881223 -0.058979 0.454571 9 6 0 -1.673149 -1.129323 0.013417 10 6 0 -2.674240 0.983157 -0.666869 11 6 0 -2.856745 -0.542646 -0.737533 12 8 0 -0.824801 2.242350 0.377288 13 8 0 -1.414638 -2.295329 0.227708 14 1 0 1.900766 2.014955 0.293641 15 1 0 0.319934 -1.228865 1.659331 16 1 0 0.353823 0.527593 2.018824 17 1 0 -3.483284 1.488594 -0.132712 18 1 0 -2.587471 1.455597 -1.648602 19 1 0 -2.847688 -0.929584 -1.759928 20 1 0 -3.779263 -0.890639 -0.265995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5018086 0.5949762 0.4803906 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15805 -19.15653 -14.45267 -14.41841 -14.40797 Alpha occ. eigenvalues -- -14.40467 -14.37217 -10.32421 -10.32388 -10.29747 Alpha occ. eigenvalues -- -10.27762 -10.21493 -10.21468 -1.14936 -1.08519 Alpha occ. eigenvalues -- -1.06385 -0.98859 -0.95144 -0.90004 -0.82997 Alpha occ. eigenvalues -- -0.75208 -0.70612 -0.67772 -0.64996 -0.63293 Alpha occ. eigenvalues -- -0.59392 -0.55536 -0.51093 -0.50318 -0.49211 Alpha occ. eigenvalues -- -0.48771 -0.48382 -0.45250 -0.43831 -0.42800 Alpha occ. eigenvalues -- -0.42464 -0.41703 -0.41075 -0.38683 -0.35555 Alpha occ. eigenvalues -- -0.33427 -0.31618 -0.31455 -0.30309 -0.30139 Alpha occ. eigenvalues -- -0.29934 -0.27595 Alpha virt. eigenvalues -- -0.03206 -0.02944 0.00577 0.01017 0.09451 Alpha virt. eigenvalues -- 0.10798 0.11723 0.13186 0.13697 0.14785 Alpha virt. eigenvalues -- 0.15721 0.15992 0.17526 0.20318 0.20565 Alpha virt. eigenvalues -- 0.22002 0.22295 0.23181 0.28123 0.30233 Alpha virt. eigenvalues -- 0.31207 0.32739 0.33318 0.39796 0.40855 Alpha virt. eigenvalues -- 0.44668 0.46687 0.49829 0.50591 0.52602 Alpha virt. eigenvalues -- 0.54416 0.56638 0.58177 0.58844 0.59899 Alpha virt. eigenvalues -- 0.60612 0.62098 0.62982 0.63986 0.64371 Alpha virt. eigenvalues -- 0.65323 0.67005 0.68618 0.69444 0.70805 Alpha virt. eigenvalues -- 0.72921 0.73416 0.74364 0.76217 0.76991 Alpha virt. eigenvalues -- 0.78923 0.80232 0.81273 0.81804 0.82459 Alpha virt. eigenvalues -- 0.85345 0.86284 0.87450 0.88672 0.89782 Alpha virt. eigenvalues -- 0.90588 0.91219 0.92626 0.93064 0.94225 Alpha virt. eigenvalues -- 1.00088 1.00970 1.01614 1.03981 1.05910 Alpha virt. eigenvalues -- 1.08393 1.12687 1.16010 1.16782 1.18659 Alpha virt. eigenvalues -- 1.24085 1.27744 1.31609 1.32281 1.32829 Alpha virt. eigenvalues -- 1.33911 1.35267 1.40958 1.46179 1.48209 Alpha virt. eigenvalues -- 1.51083 1.51324 1.52241 1.58162 1.58758 Alpha virt. eigenvalues -- 1.59871 1.63234 1.67502 1.69158 1.70675 Alpha virt. eigenvalues -- 1.73240 1.74943 1.76362 1.77976 1.79497 Alpha virt. eigenvalues -- 1.81107 1.81383 1.81973 1.86103 1.87031 Alpha virt. eigenvalues -- 1.87291 1.88052 1.92735 1.94081 1.96610 Alpha virt. eigenvalues -- 1.97184 1.99216 1.99617 2.04009 2.07094 Alpha virt. eigenvalues -- 2.09070 2.12238 2.15674 2.16842 2.18516 Alpha virt. eigenvalues -- 2.20959 2.21329 2.23769 2.24834 2.25776 Alpha virt. eigenvalues -- 2.27078 2.28949 2.29173 2.32515 2.34298 Alpha virt. eigenvalues -- 2.36539 2.38536 2.42938 2.43400 2.45242 Alpha virt. eigenvalues -- 2.45669 2.48932 2.51151 2.54494 2.55016 Alpha virt. eigenvalues -- 2.56853 2.59683 2.59983 2.61230 2.62666 Alpha virt. eigenvalues -- 2.63987 2.68368 2.72325 2.75960 2.76929 Alpha virt. eigenvalues -- 2.82187 2.82329 2.85120 2.86989 2.88064 Alpha virt. eigenvalues -- 2.90297 2.94545 2.96763 3.00422 3.04926 Alpha virt. eigenvalues -- 3.10985 3.16546 3.22513 3.26609 3.28876 Alpha virt. eigenvalues -- 3.32438 3.36559 3.43590 3.50451 3.51836 Alpha virt. eigenvalues -- 3.52455 3.66543 3.91737 3.99948 4.05178 Alpha virt. eigenvalues -- 4.10443 4.14908 4.27577 4.37535 4.53493 Alpha virt. eigenvalues -- 4.59576 4.61897 4.87257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.840732 0.418778 -0.060967 -0.079957 0.264744 0.005474 2 C 0.418778 4.729080 0.359121 -0.097261 -0.110986 -0.029916 3 N -0.060967 0.359121 6.764173 0.212670 -0.072737 0.246768 4 N -0.079957 -0.097261 0.212670 6.799672 0.263482 -0.036881 5 N 0.264744 -0.110986 -0.072737 0.263482 6.767421 0.006915 6 C 0.005474 -0.029916 0.246768 -0.036881 0.006915 4.742048 7 C -0.000049 0.002580 -0.001873 -0.000064 -0.000023 -0.020196 8 N -0.000132 -0.001433 -0.061481 0.000424 -0.000123 0.232358 9 C 0.000005 -0.000065 -0.001045 0.001787 -0.000006 -0.019151 10 C 0.000001 0.000030 -0.000258 -0.000006 -0.000001 0.006974 11 C 0.000000 -0.000024 -0.000289 0.000011 0.000001 0.006523 12 O 0.000072 0.000918 -0.002686 -0.000011 0.000000 0.009506 13 O 0.000000 -0.000033 -0.000677 0.000144 0.000008 0.002357 14 H -0.026041 0.382286 -0.035407 0.002831 0.003475 0.001901 15 H -0.000184 0.003822 -0.035484 0.004116 -0.000068 0.382476 16 H 0.000108 -0.000807 -0.038302 0.002610 -0.000267 0.396350 17 H 0.000000 0.000000 -0.000003 0.000000 0.000000 -0.000160 18 H 0.000000 0.000001 0.000022 0.000000 0.000000 -0.000103 19 H 0.000000 0.000001 0.000019 0.000001 0.000000 -0.000134 20 H 0.000000 0.000000 -0.000002 0.000000 0.000000 -0.000145 7 8 9 10 11 12 1 N -0.000049 -0.000132 0.000005 0.000001 0.000000 0.000072 2 C 0.002580 -0.001433 -0.000065 0.000030 -0.000024 0.000918 3 N -0.001873 -0.061481 -0.001045 -0.000258 -0.000289 -0.002686 4 N -0.000064 0.000424 0.001787 -0.000006 0.000011 -0.000011 5 N -0.000023 -0.000123 -0.000006 -0.000001 0.000001 0.000000 6 C -0.020196 0.232358 -0.019151 0.006974 0.006523 0.009506 7 C 4.338377 0.242269 -0.027336 0.361760 -0.041474 0.573089 8 N 0.242269 7.293479 0.240132 -0.107342 -0.109433 -0.087748 9 C -0.027336 0.240132 4.332114 -0.042411 0.357569 -0.000040 10 C 0.361760 -0.107342 -0.042411 5.168293 0.261678 -0.063500 11 C -0.041474 -0.109433 0.357569 0.261678 5.176857 0.003435 12 O 0.573089 -0.087748 -0.000040 -0.063500 0.003435 8.069516 13 O -0.000148 -0.084571 0.588705 0.003626 -0.065807 -0.000028 14 H 0.000490 -0.000705 -0.000009 0.000081 -0.000005 0.007572 15 H 0.003840 -0.041531 0.000026 -0.000318 0.000894 0.000226 16 H -0.001319 -0.042354 0.003110 0.000327 -0.000262 0.006217 17 H -0.022739 0.001512 0.001617 0.374061 -0.023537 0.000262 18 H -0.024306 0.001974 0.001692 0.375373 -0.023897 0.000112 19 H 0.001622 0.001706 -0.023644 -0.024071 0.375177 -0.000030 20 H 0.001677 0.001844 -0.023658 -0.023547 0.374808 -0.000034 13 14 15 16 17 18 1 N 0.000000 -0.026041 -0.000184 0.000108 0.000000 0.000000 2 C -0.000033 0.382286 0.003822 -0.000807 0.000000 0.000001 3 N -0.000677 -0.035407 -0.035484 -0.038302 -0.000003 0.000022 4 N 0.000144 0.002831 0.004116 0.002610 0.000000 0.000000 5 N 0.000008 0.003475 -0.000068 -0.000267 0.000000 0.000000 6 C 0.002357 0.001901 0.382476 0.396350 -0.000160 -0.000103 7 C -0.000148 0.000490 0.003840 -0.001319 -0.022739 -0.024306 8 N -0.084571 -0.000705 -0.041531 -0.042354 0.001512 0.001974 9 C 0.588705 -0.000009 0.000026 0.003110 0.001617 0.001692 10 C 0.003626 0.000081 -0.000318 0.000327 0.374061 0.375373 11 C -0.065807 -0.000005 0.000894 -0.000262 -0.023537 -0.023897 12 O -0.000028 0.007572 0.000226 0.006217 0.000262 0.000112 13 O 8.049634 0.000000 0.013711 0.000230 -0.000031 -0.000033 14 H 0.000000 0.465542 -0.000032 0.000880 0.000000 -0.000003 15 H 0.013711 -0.000032 0.500186 -0.020369 0.000010 0.000003 16 H 0.000230 0.000880 -0.020369 0.502099 0.000003 -0.000010 17 H -0.000031 0.000000 0.000010 0.000003 0.517683 -0.021062 18 H -0.000033 -0.000003 0.000003 -0.000010 -0.021062 0.519326 19 H 0.000051 0.000000 -0.000011 0.000000 0.002223 -0.006190 20 H 0.000243 0.000000 -0.000010 0.000016 -0.006247 0.002087 19 20 1 N 0.000000 0.000000 2 C 0.000001 0.000000 3 N 0.000019 -0.000002 4 N 0.000001 0.000000 5 N 0.000000 0.000000 6 C -0.000134 -0.000145 7 C 0.001622 0.001677 8 N 0.001706 0.001844 9 C -0.023644 -0.023658 10 C -0.024071 -0.023547 11 C 0.375177 0.374808 12 O -0.000030 -0.000034 13 O 0.000051 0.000243 14 H 0.000000 0.000000 15 H -0.000011 -0.000010 16 H 0.000000 0.000016 17 H 0.002223 -0.006247 18 H -0.006190 0.002087 19 H 0.518160 -0.020987 20 H -0.020987 0.518836 Mulliken atomic charges: 1 1 N -0.362585 2 C 0.343910 3 N -0.271564 4 N -0.073567 5 N -0.121836 6 C 0.067039 7 C 0.613823 8 N -0.478847 9 C 0.610608 10 C -0.290751 11 C -0.292224 12 O -0.516850 13 O -0.507383 14 H 0.197142 15 H 0.188697 16 H 0.191741 17 H 0.176408 18 H 0.175012 19 H 0.176108 20 H 0.175118 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.362585 2 C 0.541052 3 N -0.271564 4 N -0.073567 5 N -0.121836 6 C 0.447477 7 C 0.613823 8 N -0.478847 9 C 0.610608 10 C 0.060669 11 C 0.059002 12 O -0.516850 13 O -0.507383 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2298.4073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7789 Y= 3.0007 Z= 2.2729 Tot= 8.6419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.2526 YY= -88.5580 ZZ= -67.8223 XY= 1.6404 XZ= 12.2356 YZ= -0.6593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3750 YY= -9.6803 ZZ= 11.0553 XY= 1.6404 XZ= 12.2356 YZ= -0.6593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -133.8317 YYY= 14.6712 ZZZ= 8.8187 XYY= 6.0260 XXY= 15.7029 XXZ= 20.9912 XZZ= -13.4311 YZZ= -0.8872 YYZ= -1.3750 XYZ= 1.1967 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2182.8759 YYYY= -784.3032 ZZZZ= -225.5131 XXXY= -2.1172 XXXZ= 113.7852 YYYX= 4.6146 YYYZ= -2.8470 ZZZX= 22.9156 ZZZY= 0.0806 XXYY= -476.5660 XXZZ= -389.8659 YYZZ= -149.5459 XXYZ= 5.2637 YYXZ= 21.0686 ZZXY= 0.1406 N-N= 7.954268555473D+02 E-N=-3.121947530049D+03 KE= 6.511236387380D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C6H7N5O2\SCAN-USER-1\15-Mar -2013\0\\# RB3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=DMSO)\\[No Title]\ \0,1\N,2.830954636,2.3046149852,0.1592560598\C,2.4673920758,1.07033163 78,-0.1252304766\N,1.3147737635,1.1085653422,-0.8237634231\N,0.9532862 252,2.4041748492,-0.9688492318\N,1.8668449581,3.1050528908,-0.38153075 04\C,0.4926715413,0.0191651936,-1.3453744108\C,0.0277721632,-1.4455202 527,0.6179504481\N,-0.3955682437,-0.5280459029,-0.3480012084\C,-1.7613 566155,-0.2173316942,-0.273984393\C,-1.1800529333,-1.8329618077,1.4520 99793\C,-2.3490962169,-1.0136047134,0.879065696\O,1.1783184418,-1.8261 525355,0.7211447948\O,-2.3218030471,0.5519471251,-1.0265995978\H,2.973 6261966,0.1574776178,0.147121953\H,-0.1087192977,0.4221684968,-2.15843 40631\H,1.158228752,-0.7637635319,-1.7068413789\H,-1.3306422754,-2.912 7007293,1.3694566123\H,-0.9696966823,-1.6131117836,2.5018348949\H,-2.7 792701772,-0.3152199236,1.6017713314\H,-3.1657632642,-1.6321852638,0.4 984073506\\Version=EM64L-G09RevC.01\State=1-A\HF=-657.0642078\RMSD=8.6 30e-09\RMSF=1.334e-05\Dipole=-1.2558173,-3.1399634,0.3512996\Quadrupol e=-0.2051246,-8.0144398,8.2195644,0.0550671,-8.7993917,1.1538655\PG=C0 1 [X(C6H7N5O2)]\\@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 2 hours 1 minutes 30.8 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 10:53:28 2013.