Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/50451/Gau-13950.inp -scrdir=/home/scan-user-1/run/50451/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 13951. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 2-Dec-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.366838.cx1b/rwf ----------------------------------------------------- # opt=maxcycle=50 b3lyp/6-311g(d,p) geom=connectivity ----------------------------------------------------- 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,14=-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; ---------------------- 1a optimisation 6-311G ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.72234 -1.1182 -0.01544 C 1.89221 0.7027 0.16494 C 0.62482 1.10345 -0.1876 N -0.12885 -0.0652 -0.30841 H 0.39138 -2.14263 -0.03815 H 2.75944 1.31378 0.34216 H 0.20265 2.0765 -0.36642 N 1.94827 -0.69377 0.27108 C -1.56986 -0.15698 -0.60824 H -1.7984 0.5422 -1.41825 H -1.76164 -1.17058 -0.97262 C -2.43463 0.14303 0.63102 H -2.24151 1.15691 0.99401 H -3.49703 0.05568 0.37952 H -2.2001 -0.56296 1.43298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3853 estimate D2E/DX2 ! ! R2 R(1,5) 1.0768 estimate D2E/DX2 ! ! R3 R(1,8) 1.3286 estimate D2E/DX2 ! ! R4 R(2,3) 1.3752 estimate D2E/DX2 ! ! R5 R(2,6) 1.0756 estimate D2E/DX2 ! ! R6 R(2,8) 1.4016 estimate D2E/DX2 ! ! R7 R(3,4) 1.3958 estimate D2E/DX2 ! ! R8 R(3,7) 1.0757 estimate D2E/DX2 ! ! R9 R(4,9) 1.4747 estimate D2E/DX2 ! ! R10 R(9,10) 1.0942 estimate D2E/DX2 ! ! R11 R(9,11) 1.094 estimate D2E/DX2 ! ! R12 R(9,12) 1.5406 estimate D2E/DX2 ! ! R13 R(12,13) 1.0941 estimate D2E/DX2 ! ! R14 R(12,14) 1.0953 estimate D2E/DX2 ! ! R15 R(12,15) 1.0939 estimate D2E/DX2 ! ! A1 A(4,1,5) 121.9932 estimate D2E/DX2 ! ! A2 A(4,1,8) 111.6995 estimate D2E/DX2 ! ! A3 A(5,1,8) 126.3049 estimate D2E/DX2 ! ! A4 A(3,2,6) 128.298 estimate D2E/DX2 ! ! A5 A(3,2,8) 110.2802 estimate D2E/DX2 ! ! A6 A(6,2,8) 121.4207 estimate D2E/DX2 ! ! A7 A(2,3,4) 106.0112 estimate D2E/DX2 ! ! A8 A(2,3,7) 131.9079 estimate D2E/DX2 ! ! A9 A(4,3,7) 122.0784 estimate D2E/DX2 ! ! A10 A(1,4,3) 106.6381 estimate D2E/DX2 ! ! A11 A(1,4,9) 126.5887 estimate D2E/DX2 ! ! A12 A(3,4,9) 126.677 estimate D2E/DX2 ! ! A13 A(1,8,2) 105.37 estimate D2E/DX2 ! ! A14 A(4,9,10) 108.3506 estimate D2E/DX2 ! ! A15 A(4,9,11) 107.2571 estimate D2E/DX2 ! ! A16 A(4,9,12) 111.889 estimate D2E/DX2 ! ! A17 A(10,9,11) 107.9901 estimate D2E/DX2 ! ! A18 A(10,9,12) 110.72 estimate D2E/DX2 ! ! A19 A(11,9,12) 110.4826 estimate D2E/DX2 ! ! A20 A(9,12,13) 110.3808 estimate D2E/DX2 ! ! A21 A(9,12,14) 110.1352 estimate D2E/DX2 ! ! A22 A(9,12,15) 110.1021 estimate D2E/DX2 ! ! A23 A(13,12,14) 108.7419 estimate D2E/DX2 ! ! A24 A(13,12,15) 108.4822 estimate D2E/DX2 ! ! A25 A(14,12,15) 108.9557 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -179.7954 estimate D2E/DX2 ! ! D2 D(5,1,4,9) 3.5931 estimate D2E/DX2 ! ! D3 D(8,1,4,3) -0.3311 estimate D2E/DX2 ! ! D4 D(8,1,4,9) -176.9426 estimate D2E/DX2 ! ! D5 D(4,1,8,2) 0.2356 estimate D2E/DX2 ! ! D6 D(5,1,8,2) 179.6718 estimate D2E/DX2 ! ! D7 D(6,2,3,4) 179.4674 estimate D2E/DX2 ! ! D8 D(6,2,3,7) 0.0468 estimate D2E/DX2 ! ! D9 D(8,2,3,4) -0.1472 estimate D2E/DX2 ! ! D10 D(8,2,3,7) -179.5679 estimate D2E/DX2 ! ! D11 D(3,2,8,1) -0.05 estimate D2E/DX2 ! ! D12 D(6,2,8,1) -179.6956 estimate D2E/DX2 ! ! D13 D(2,3,4,1) 0.2799 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 176.8876 estimate D2E/DX2 ! ! D15 D(7,3,4,1) 179.7711 estimate D2E/DX2 ! ! D16 D(7,3,4,9) -3.6213 estimate D2E/DX2 ! ! D17 D(1,4,9,10) -139.8997 estimate D2E/DX2 ! ! D18 D(1,4,9,11) -23.5544 estimate D2E/DX2 ! ! D19 D(1,4,9,12) 97.7574 estimate D2E/DX2 ! ! D20 D(3,4,9,10) 44.1494 estimate D2E/DX2 ! ! D21 D(3,4,9,11) 160.4947 estimate D2E/DX2 ! ! D22 D(3,4,9,12) -78.1935 estimate D2E/DX2 ! ! D23 D(4,9,12,13) 60.5668 estimate D2E/DX2 ! ! D24 D(4,9,12,14) -179.3479 estimate D2E/DX2 ! ! D25 D(4,9,12,15) -59.1748 estimate D2E/DX2 ! ! D26 D(10,9,12,13) -60.4128 estimate D2E/DX2 ! ! D27 D(10,9,12,14) 59.6725 estimate D2E/DX2 ! ! D28 D(10,9,12,15) 179.8456 estimate D2E/DX2 ! ! D29 D(11,9,12,13) 179.9971 estimate D2E/DX2 ! ! D30 D(11,9,12,14) -59.9176 estimate D2E/DX2 ! ! D31 D(11,9,12,15) 60.2555 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722344 -1.118203 -0.015439 2 6 0 1.892210 0.702699 0.164944 3 6 0 0.624815 1.103445 -0.187601 4 7 0 -0.128854 -0.065198 -0.308414 5 1 0 0.391377 -2.142630 -0.038148 6 1 0 2.759442 1.313778 0.342164 7 1 0 0.202652 2.076496 -0.366415 8 7 0 1.948267 -0.693774 0.271083 9 6 0 -1.569859 -0.156984 -0.608240 10 1 0 -1.798398 0.542203 -1.418250 11 1 0 -1.761636 -1.170581 -0.972616 12 6 0 -2.434625 0.143029 0.631015 13 1 0 -2.241512 1.156905 0.994005 14 1 0 -3.497032 0.055677 0.379523 15 1 0 -2.200099 -0.562961 1.432977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.171821 0.000000 3 C 2.230442 1.375200 0.000000 4 N 1.385349 2.213240 1.395829 0.000000 5 H 1.076803 3.223297 3.257888 2.158566 0.000000 6 H 3.192519 1.075600 2.209417 3.266050 4.207033 7 H 3.255667 2.241488 1.075651 2.167975 4.236083 8 N 1.328579 1.401622 2.278577 2.246187 2.149119 9 C 2.555298 3.650040 2.565582 1.474726 2.848551 10 H 3.328508 4.019061 2.775149 2.094767 3.729360 11 H 2.662534 4.260729 3.388597 2.080628 2.540389 12 C 3.460500 4.387705 3.309487 2.498493 3.695714 13 H 3.870341 4.240437 3.100787 2.766434 4.345616 14 H 4.397400 5.432183 4.290579 3.439839 4.486282 15 H 3.308606 4.467303 3.658322 2.751412 3.372730 6 7 8 9 10 6 H 0.000000 7 H 2.760616 0.000000 8 N 2.166408 3.335861 0.000000 9 C 4.670038 2.861592 3.665865 0.000000 10 H 4.946543 2.732144 4.291734 1.094170 0.000000 11 H 5.323611 3.843100 3.941765 1.094042 1.770189 12 C 5.332206 3.418829 4.476554 1.540643 2.182570 13 H 5.045696 2.944542 4.637012 2.178213 2.528474 14 H 6.381824 4.281097 5.497701 2.175982 2.520725 15 H 5.413785 3.997219 4.309994 2.174531 3.084193 11 12 13 14 15 11 H 0.000000 12 C 2.179476 0.000000 13 H 3.084651 1.094074 0.000000 14 H 2.518648 1.095257 1.779500 0.000000 15 H 2.519589 1.093877 1.775486 1.781716 0.000000 Stoichiometry C5H8N2 Framework group C1[X(C5H8N2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722344 -1.118203 -0.015439 2 6 0 1.892210 0.702699 0.164944 3 6 0 0.624815 1.103445 -0.187601 4 7 0 -0.128854 -0.065198 -0.308414 5 1 0 0.391377 -2.142630 -0.038148 6 1 0 2.759442 1.313778 0.342164 7 1 0 0.202652 2.076496 -0.366415 8 7 0 1.948267 -0.693774 0.271083 9 6 0 -1.569859 -0.156984 -0.608240 10 1 0 -1.798398 0.542203 -1.418250 11 1 0 -1.761636 -1.170581 -0.972616 12 6 0 -2.434625 0.143029 0.631015 13 1 0 -2.241512 1.156905 0.994005 14 1 0 -3.497032 0.055677 0.379523 15 1 0 -2.200099 -0.562961 1.432977 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6802922 1.9241751 1.6801991 Standard basis: 6-311G(d,p) (5D, 7F) There are 174 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. 174 basis functions, 288 primitive gaussians, 181 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 291.1490265049 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+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) 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) 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=138914817. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -304.921932426 A.U. after 14 cycles Convg = 0.4115D-08 -V/T = 2.0049 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.36889 -14.28486 -10.23249 -10.21819 -10.19463 Alpha occ. eigenvalues -- -10.18210 -10.17859 -1.00446 -0.87740 -0.77211 Alpha occ. eigenvalues -- -0.73636 -0.65796 -0.59309 -0.57332 -0.53154 Alpha occ. eigenvalues -- -0.47629 -0.45550 -0.43286 -0.42967 -0.40730 Alpha occ. eigenvalues -- -0.39641 -0.38466 -0.37521 -0.26602 -0.26351 Alpha occ. eigenvalues -- -0.22989 Alpha virt. eigenvalues -- 0.01561 0.03280 0.05613 0.06209 0.07246 Alpha virt. eigenvalues -- 0.07942 0.10047 0.11244 0.11672 0.13241 Alpha virt. eigenvalues -- 0.14177 0.18117 0.20442 0.23880 0.24340 Alpha virt. eigenvalues -- 0.28017 0.28628 0.30471 0.31625 0.34370 Alpha virt. eigenvalues -- 0.36035 0.37819 0.40064 0.43205 0.45585 Alpha virt. eigenvalues -- 0.47082 0.48703 0.49552 0.51344 0.54452 Alpha virt. eigenvalues -- 0.55828 0.56056 0.57264 0.57856 0.58895 Alpha virt. eigenvalues -- 0.59942 0.61901 0.63371 0.65768 0.67322 Alpha virt. eigenvalues -- 0.71153 0.72651 0.74197 0.74783 0.77825 Alpha virt. eigenvalues -- 0.78603 0.84123 0.91732 0.94392 0.98595 Alpha virt. eigenvalues -- 0.99002 1.04857 1.06986 1.15843 1.17454 Alpha virt. eigenvalues -- 1.19694 1.21399 1.24501 1.26270 1.29433 Alpha virt. eigenvalues -- 1.32713 1.38270 1.43209 1.44719 1.44787 Alpha virt. eigenvalues -- 1.49185 1.51067 1.52886 1.54610 1.54708 Alpha virt. eigenvalues -- 1.56228 1.60695 1.62985 1.65989 1.66571 Alpha virt. eigenvalues -- 1.67889 1.69876 1.71813 1.72584 1.76407 Alpha virt. eigenvalues -- 1.77573 1.82068 1.85436 1.93940 1.96878 Alpha virt. eigenvalues -- 1.98278 2.00668 2.05745 2.08500 2.12265 Alpha virt. eigenvalues -- 2.18546 2.19662 2.21740 2.23378 2.26339 Alpha virt. eigenvalues -- 2.30281 2.35563 2.39836 2.41211 2.43112 Alpha virt. eigenvalues -- 2.45740 2.47147 2.50547 2.51382 2.52290 Alpha virt. eigenvalues -- 2.53631 2.55734 2.57836 2.60582 2.62621 Alpha virt. eigenvalues -- 2.64460 2.66373 2.67365 2.69358 2.72466 Alpha virt. eigenvalues -- 2.74141 2.75759 2.83230 2.85099 2.92557 Alpha virt. eigenvalues -- 2.94185 3.05558 3.11140 3.19531 3.29854 Alpha virt. eigenvalues -- 3.53272 3.55697 3.56706 3.69402 3.76371 Alpha virt. eigenvalues -- 3.77273 3.78140 3.80740 3.83681 3.84761 Alpha virt. eigenvalues -- 4.07007 4.17866 4.37855 4.73028 4.95100 Alpha virt. eigenvalues -- 5.22090 23.72305 23.80119 23.87134 23.89810 Alpha virt. eigenvalues -- 24.13702 35.45402 35.63066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.765688 -0.170106 -0.124835 0.416806 0.411533 0.007342 2 C -0.170106 4.837909 0.566703 -0.067235 0.005386 0.420225 3 C -0.124835 0.566703 4.942276 0.396554 0.005603 -0.047156 4 N 0.416806 -0.067235 0.396554 6.576544 -0.039268 0.003765 5 H 0.411533 0.005386 0.005603 -0.039268 0.531091 -0.000359 6 H 0.007342 0.420225 -0.047156 0.003765 -0.000359 0.540644 7 H 0.006274 -0.027461 0.396564 -0.035061 -0.000267 -0.000483 8 N 0.567651 0.490974 -0.089450 -0.081884 -0.021795 -0.025595 9 C -0.041037 0.006893 -0.050868 0.266218 -0.002845 -0.000287 10 H 0.003452 0.000480 -0.005373 -0.026119 -0.000092 -0.000006 11 H -0.005622 -0.000334 0.005821 -0.027250 0.002665 0.000024 12 C -0.003945 -0.000152 -0.003536 -0.063794 -0.000139 0.000019 13 H -0.000785 -0.000036 0.004838 -0.002310 -0.000013 0.000017 14 H -0.000039 0.000000 0.000046 0.005922 -0.000024 -0.000001 15 H 0.003581 -0.000185 -0.001152 0.001755 0.000198 0.000001 7 8 9 10 11 12 1 C 0.006274 0.567651 -0.041037 0.003452 -0.005622 -0.003945 2 C -0.027461 0.490974 0.006893 0.000480 -0.000334 -0.000152 3 C 0.396564 -0.089450 -0.050868 -0.005373 0.005821 -0.003536 4 N -0.035061 -0.081884 0.266218 -0.026119 -0.027250 -0.063794 5 H -0.000267 -0.021795 -0.002845 -0.000092 0.002665 -0.000139 6 H -0.000483 -0.025595 -0.000287 -0.000006 0.000024 0.000019 7 H 0.551109 0.005697 0.000771 0.000341 0.000042 -0.000754 8 N 0.005697 6.464540 0.006495 -0.000555 0.000387 -0.000340 9 C 0.000771 0.006495 4.841527 0.404510 0.407695 0.359867 10 H 0.000341 -0.000555 0.404510 0.570611 -0.031565 -0.045729 11 H 0.000042 0.000387 0.407695 -0.031565 0.565600 -0.039329 12 C -0.000754 -0.000340 0.359867 -0.045729 -0.039329 4.882125 13 H 0.000663 0.000017 -0.032333 -0.006881 0.007674 0.402834 14 H -0.000047 0.000006 -0.030658 -0.001727 -0.003266 0.390115 15 H -0.000041 -0.000245 -0.033398 0.008307 -0.006820 0.398674 13 14 15 1 C -0.000785 -0.000039 0.003581 2 C -0.000036 0.000000 -0.000185 3 C 0.004838 0.000046 -0.001152 4 N -0.002310 0.005922 0.001755 5 H -0.000013 -0.000024 0.000198 6 H 0.000017 -0.000001 0.000001 7 H 0.000663 -0.000047 -0.000041 8 N 0.000017 0.000006 -0.000245 9 C -0.032333 -0.030658 -0.033398 10 H -0.006881 -0.001727 0.008307 11 H 0.007674 -0.003266 -0.006820 12 C 0.402834 0.390115 0.398674 13 H 0.564426 -0.025768 -0.027897 14 H -0.025768 0.577507 -0.023897 15 H -0.027897 -0.023897 0.561875 Mulliken atomic charges: 1 1 C 0.164040 2 C -0.063061 3 C 0.003964 4 N -0.324644 5 H 0.108327 6 H 0.101850 7 H 0.102651 8 N -0.315903 9 C -0.102549 10 H 0.130343 11 H 0.124276 12 C -0.275918 13 H 0.115554 14 H 0.111829 15 H 0.119242 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272367 2 C 0.038788 3 C 0.106615 4 N -0.324644 8 N -0.315903 9 C 0.152070 12 C 0.070707 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 767.9581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9550 Y= 0.9368 Z= -0.8664 Tot= 4.1558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.5491 YY= -39.1117 ZZ= -44.3735 XY= 4.3198 XZ= 0.2965 YZ= 0.4129 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5377 YY= 3.8997 ZZ= -1.3621 XY= 4.3198 XZ= 0.2965 YZ= 0.4129 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.5183 YYY= -1.2370 ZZZ= -1.2869 XYY= -2.8606 XXY= 11.8082 XXZ= -2.8811 XZZ= -4.3208 YZZ= -0.6497 YYZ= -1.8648 XYZ= 2.1932 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -743.2317 YYYY= -189.5078 ZZZZ= -107.7436 XXXY= 36.7919 XXXZ= 4.5866 YYYX= 4.0728 YYYZ= -0.0847 ZZZX= 1.9466 ZZZY= -1.0493 XXYY= -162.2913 XXZZ= -145.0883 YYZZ= -55.2365 XXYZ= 6.1513 YYXZ= 0.8529 ZZXY= -0.1688 N-N= 2.911490265049D+02 E-N=-1.290949738141D+03 KE= 3.034386043161D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009907389 0.026885348 0.000617070 2 6 -0.010794952 -0.020605269 -0.001340056 3 6 0.001170074 -0.014765514 0.001293819 4 7 0.005285794 -0.002049714 0.000038345 5 1 -0.000294695 -0.001852498 0.000044003 6 1 0.001869794 0.000552822 0.000359116 7 1 -0.001409761 0.000884185 -0.000417330 8 7 -0.013414314 0.009919891 -0.004072132 9 6 0.005249656 0.001617341 0.007787908 10 1 0.000534513 -0.001429482 0.000328748 11 1 0.000391534 0.001779786 -0.000330086 12 6 0.002482706 -0.000942598 -0.004837086 13 1 -0.001066047 -0.001465107 0.000114355 14 1 0.001189639 0.000275352 0.000930591 15 1 -0.001101330 0.001195457 -0.000517263 ------------------------------------------------------------------- Cartesian Forces: Max 0.026885348 RMS 0.006763463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020063442 RMS 0.004543947 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00703 0.01324 0.01904 0.02006 Eigenvalues --- 0.02152 0.02199 0.02265 0.04162 0.05271 Eigenvalues --- 0.05569 0.05589 0.09363 0.12744 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21971 0.22667 0.23406 0.24925 0.28462 Eigenvalues --- 0.34212 0.34335 0.34346 0.34350 0.34368 Eigenvalues --- 0.35181 0.36383 0.36525 0.36531 0.41400 Eigenvalues --- 0.43764 0.46233 0.48936 0.57542 RFO step: Lambda=-3.34232720D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01592509 RMS(Int)= 0.00011382 Iteration 2 RMS(Cart)= 0.00018208 RMS(Int)= 0.00002045 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61793 -0.01504 0.00000 -0.03184 -0.03181 2.58612 R2 2.03486 0.00185 0.00000 0.00505 0.00505 2.03991 R3 2.51065 -0.01768 0.00000 -0.03060 -0.03057 2.48008 R4 2.59875 -0.00737 0.00000 -0.01331 -0.01334 2.58541 R5 2.03259 0.00188 0.00000 0.00510 0.00510 2.03769 R6 2.64868 -0.02006 0.00000 -0.04406 -0.04407 2.60461 R7 2.63773 -0.01581 0.00000 -0.03282 -0.03284 2.60490 R8 2.03269 0.00142 0.00000 0.00386 0.00386 2.03654 R9 2.78683 -0.00828 0.00000 -0.02331 -0.02331 2.76351 R10 2.06768 -0.00127 0.00000 -0.00366 -0.00366 2.06403 R11 2.06744 -0.00161 0.00000 -0.00464 -0.00464 2.06280 R12 2.91139 -0.00449 0.00000 -0.01558 -0.01558 2.89582 R13 2.06750 -0.00151 0.00000 -0.00434 -0.00434 2.06316 R14 2.06974 -0.00139 0.00000 -0.00403 -0.00403 2.06571 R15 2.06713 -0.00139 0.00000 -0.00399 -0.00399 2.06314 A1 2.12918 -0.00268 0.00000 -0.00910 -0.00912 2.12007 A2 1.94952 0.00597 0.00000 0.02189 0.02193 1.97145 A3 2.20444 -0.00329 0.00000 -0.01279 -0.01281 2.19162 A4 2.23922 -0.00028 0.00000 -0.00121 -0.00119 2.23803 A5 1.92475 0.00183 0.00000 0.01022 0.01019 1.93494 A6 2.11919 -0.00155 0.00000 -0.00902 -0.00900 2.11019 A7 1.85024 -0.00173 0.00000 -0.00324 -0.00328 1.84697 A8 2.30223 0.00184 0.00000 0.00757 0.00758 2.30981 A9 2.13067 -0.00011 0.00000 -0.00434 -0.00432 2.12635 A10 1.86119 -0.00320 0.00000 -0.01251 -0.01250 1.84868 A11 2.20939 0.00192 0.00000 0.00754 0.00754 2.21693 A12 2.21093 0.00128 0.00000 0.00501 0.00500 2.21593 A13 1.83905 -0.00286 0.00000 -0.01637 -0.01634 1.82271 A14 1.89108 -0.00137 0.00000 -0.00646 -0.00650 1.88457 A15 1.87199 -0.00117 0.00000 -0.00367 -0.00375 1.86824 A16 1.95283 0.00336 0.00000 0.01783 0.01779 1.97062 A17 1.88478 -0.00012 0.00000 -0.01041 -0.01044 1.87434 A18 1.93243 -0.00045 0.00000 0.00007 0.00008 1.93251 A19 1.92829 -0.00040 0.00000 0.00145 0.00143 1.92971 A20 1.92651 0.00112 0.00000 0.00735 0.00732 1.93383 A21 1.92222 0.00044 0.00000 0.00174 0.00173 1.92395 A22 1.92164 0.00108 0.00000 0.00708 0.00705 1.92870 A23 1.89790 -0.00091 0.00000 -0.00643 -0.00644 1.89147 A24 1.89337 -0.00091 0.00000 -0.00376 -0.00380 1.88957 A25 1.90164 -0.00089 0.00000 -0.00638 -0.00639 1.89525 D1 -3.13802 0.00001 0.00000 -0.00028 -0.00029 -3.13831 D2 0.06271 -0.00005 0.00000 -0.00094 -0.00094 0.06177 D3 -0.00578 0.00000 0.00000 -0.00049 -0.00050 -0.00628 D4 -3.08823 -0.00005 0.00000 -0.00115 -0.00115 -3.08938 D5 0.00411 -0.00001 0.00000 -0.00007 -0.00007 0.00404 D6 3.13587 -0.00001 0.00000 -0.00026 -0.00026 3.13561 D7 3.13230 -0.00005 0.00000 -0.00218 -0.00218 3.13012 D8 0.00082 -0.00002 0.00000 -0.00089 -0.00089 -0.00008 D9 -0.00257 -0.00001 0.00000 -0.00093 -0.00093 -0.00350 D10 -3.13405 0.00002 0.00000 0.00036 0.00035 -3.13370 D11 -0.00087 0.00002 0.00000 0.00066 0.00066 -0.00021 D12 -3.13628 0.00005 0.00000 0.00178 0.00177 -3.13451 D13 0.00489 -0.00002 0.00000 0.00077 0.00077 0.00565 D14 3.08727 0.00006 0.00000 0.00154 0.00153 3.08880 D15 3.13760 -0.00003 0.00000 -0.00027 -0.00027 3.13733 D16 -0.06320 0.00005 0.00000 0.00050 0.00050 -0.06271 D17 -2.44171 0.00071 0.00000 0.01173 0.01171 -2.43000 D18 -0.41110 -0.00074 0.00000 -0.00568 -0.00566 -0.41676 D19 1.70619 0.00004 0.00000 0.00453 0.00455 1.71073 D20 0.77055 0.00078 0.00000 0.01148 0.01145 0.78200 D21 2.80116 -0.00067 0.00000 -0.00594 -0.00592 2.79524 D22 -1.36473 0.00010 0.00000 0.00428 0.00428 -1.36045 D23 1.05709 0.00005 0.00000 -0.00035 -0.00035 1.05674 D24 -3.13021 -0.00008 0.00000 -0.00254 -0.00255 -3.13276 D25 -1.03279 -0.00022 0.00000 -0.00485 -0.00486 -1.03766 D26 -1.05440 -0.00019 0.00000 -0.00433 -0.00434 -1.05874 D27 1.04148 -0.00031 0.00000 -0.00652 -0.00654 1.03494 D28 3.13890 -0.00045 0.00000 -0.00883 -0.00886 3.13004 D29 3.14154 0.00051 0.00000 0.00768 0.00771 -3.13394 D30 -1.04576 0.00038 0.00000 0.00549 0.00551 -1.04025 D31 1.05166 0.00024 0.00000 0.00318 0.00319 1.05485 Item Value Threshold Converged? Maximum Force 0.020063 0.000450 NO RMS Force 0.004544 0.000300 NO Maximum Displacement 0.049019 0.001800 NO RMS Displacement 0.015912 0.001200 NO Predicted change in Energy=-1.686397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725610 -1.092263 -0.018215 2 6 0 1.881610 0.684513 0.156732 3 6 0 0.620908 1.091586 -0.184925 4 7 0 -0.126959 -0.060327 -0.302930 5 1 0 0.394389 -2.119426 -0.040495 6 1 0 2.755270 1.292493 0.329370 7 1 0 0.195374 2.066016 -0.360490 8 7 0 1.942925 -0.688528 0.260241 9 6 0 -1.557190 -0.154321 -0.593075 10 1 0 -1.782039 0.537351 -1.407944 11 1 0 -1.743039 -1.164697 -0.962071 12 6 0 -2.434307 0.142647 0.627879 13 1 0 -2.257084 1.155280 0.995498 14 1 0 -3.491461 0.051572 0.365097 15 1 0 -2.214916 -0.557993 1.435915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.126940 0.000000 3 C 2.192704 1.368140 0.000000 4 N 1.368514 2.190987 1.378454 0.000000 5 H 1.079476 3.180062 3.222230 2.140226 0.000000 6 H 3.150777 1.078298 2.204623 3.246101 4.165543 7 H 3.220719 2.240416 1.077691 2.151406 4.202372 8 N 1.312400 1.378302 2.261572 2.235222 2.129759 9 C 2.534043 3.618176 2.542240 1.462388 2.824118 10 H 3.297771 3.986501 2.752654 2.077875 3.696650 11 H 2.643926 4.220116 3.359020 2.065385 2.515832 12 C 3.453624 4.375241 3.300830 2.496289 3.683099 13 H 3.869824 4.248993 3.111318 2.775077 4.339044 14 H 4.386226 5.414233 4.277351 3.432004 4.469628 15 H 3.323648 4.467847 3.659253 2.762393 3.380286 6 7 8 9 10 6 H 0.000000 7 H 2.761759 0.000000 8 N 2.142225 3.320656 0.000000 9 C 4.641281 2.838216 3.642023 0.000000 10 H 4.916876 2.710006 4.261570 1.092236 0.000000 11 H 5.285867 3.815344 3.912431 1.091585 1.759912 12 C 5.323811 3.404621 4.470589 1.532401 2.173895 13 H 5.058285 2.946641 4.645461 2.174505 2.526665 14 H 6.368893 4.263474 5.485553 2.168384 2.510334 15 H 5.417702 3.990237 4.322834 2.170795 3.078099 11 12 13 14 15 11 H 0.000000 12 C 2.171391 0.000000 13 H 3.078736 1.091778 0.000000 14 H 2.509514 1.093125 1.771796 0.000000 15 H 2.518153 1.091764 1.769477 1.774200 0.000000 Stoichiometry C5H8N2 Framework group C1[X(C5H8N2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728645 -1.091439 -0.014554 2 6 0 1.879470 0.688303 0.164310 3 6 0 0.619145 1.092072 -0.182615 4 7 0 -0.125350 -0.061762 -0.303153 5 1 0 0.400092 -2.119438 -0.037737 6 1 0 2.750899 1.298544 0.340221 7 1 0 0.191883 2.065359 -0.360313 8 7 0 1.943807 -0.684537 0.268650 9 6 0 -1.554155 -0.159463 -0.599039 10 1 0 -1.777440 0.531305 -1.415104 11 1 0 -1.735978 -1.170455 -0.968354 12 6 0 -2.436945 0.135811 0.618232 13 1 0 -2.263749 1.149038 0.986135 14 1 0 -3.492796 0.041976 0.351216 15 1 0 -2.219069 -0.563941 1.427446 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8759185 1.9374922 1.6970125 Standard basis: 6-311G(d,p) (5D, 7F) There are 174 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. 174 basis functions, 288 primitive gaussians, 181 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.4017414402 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+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=138914817. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -304.923530936 A.U. after 11 cycles Convg = 0.5318D-08 -V/T = 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002216607 -0.003477712 -0.000379313 2 6 0.004437946 -0.001352736 0.001275863 3 6 -0.001261411 0.002510225 -0.000508720 4 7 0.000707773 -0.001866087 0.000320825 5 1 -0.000348274 -0.000815773 -0.000006907 6 1 0.000100961 0.001010402 -0.000053090 7 1 0.000224084 0.000149217 0.000076215 8 7 -0.002968710 0.004037347 -0.001092631 9 6 0.001683394 0.000211423 0.002273518 10 1 -0.000404604 -0.000115228 -0.000540178 11 1 -0.000471116 -0.000111590 -0.000440018 12 6 0.001193652 -0.000344769 -0.001720301 13 1 -0.000316268 0.000139897 0.000346085 14 1 -0.000038165 0.000015709 0.000070812 15 1 -0.000322655 0.000009675 0.000377839 ------------------------------------------------------------------- Cartesian Forces: Max 0.004437946 RMS 0.001450584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003756827 RMS 0.000901797 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.60D-03 DEPred=-1.69D-03 R= 9.48D-01 SS= 1.41D+00 RLast= 9.45D-02 DXNew= 5.0454D-01 2.8361D-01 Trust test= 9.48D-01 RLast= 9.45D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00703 0.01319 0.01907 0.02009 Eigenvalues --- 0.02153 0.02200 0.02266 0.04038 0.05179 Eigenvalues --- 0.05497 0.05543 0.09546 0.12863 0.15834 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16073 Eigenvalues --- 0.21746 0.22780 0.24903 0.25448 0.28224 Eigenvalues --- 0.34175 0.34289 0.34347 0.34358 0.34384 Eigenvalues --- 0.34476 0.36282 0.36494 0.36532 0.41018 Eigenvalues --- 0.42595 0.47788 0.49112 0.59618 RFO step: Lambda=-1.92253446D-04 EMin= 2.29998802D-03 Quartic linear search produced a step of -0.05525. Iteration 1 RMS(Cart)= 0.00560067 RMS(Int)= 0.00002266 Iteration 2 RMS(Cart)= 0.00002520 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58612 -0.00109 0.00176 -0.00585 -0.00409 2.58202 R2 2.03991 0.00089 -0.00028 0.00288 0.00260 2.04252 R3 2.48008 0.00091 0.00169 -0.00221 -0.00052 2.47956 R4 2.58541 0.00152 0.00074 0.00149 0.00222 2.58763 R5 2.03769 0.00064 -0.00028 0.00225 0.00197 2.03965 R6 2.60461 -0.00085 0.00243 -0.00690 -0.00446 2.60015 R7 2.60490 0.00280 0.00181 0.00212 0.00392 2.60882 R8 2.03654 0.00003 -0.00021 0.00053 0.00032 2.03686 R9 2.76351 -0.00136 0.00129 -0.00635 -0.00506 2.75845 R10 2.06403 0.00041 0.00020 0.00071 0.00092 2.06494 R11 2.06280 0.00033 0.00026 0.00037 0.00063 2.06342 R12 2.89582 -0.00106 0.00086 -0.00532 -0.00446 2.89135 R13 2.06316 0.00020 0.00024 0.00004 0.00028 2.06344 R14 2.06571 0.00002 0.00022 -0.00042 -0.00020 2.06551 R15 2.06314 0.00021 0.00022 0.00011 0.00033 2.06347 A1 2.12007 0.00134 0.00050 0.00449 0.00499 2.12506 A2 1.97145 -0.00283 -0.00121 -0.00950 -0.01071 1.96074 A3 2.19162 0.00150 0.00071 0.00500 0.00571 2.19733 A4 2.23803 0.00026 0.00007 -0.00066 -0.00059 2.23744 A5 1.93494 -0.00211 -0.00056 -0.00716 -0.00773 1.92721 A6 2.11019 0.00185 0.00050 0.00781 0.00831 2.11849 A7 1.84697 -0.00040 0.00018 -0.00090 -0.00073 1.84624 A8 2.30981 -0.00008 -0.00042 -0.00051 -0.00092 2.30889 A9 2.12635 0.00048 0.00024 0.00141 0.00165 2.12800 A10 1.84868 0.00159 0.00069 0.00529 0.00598 1.85466 A11 2.21693 -0.00110 -0.00042 -0.00359 -0.00400 2.21293 A12 2.21593 -0.00049 -0.00028 -0.00155 -0.00182 2.21411 A13 1.82271 0.00376 0.00090 0.01227 0.01319 1.83590 A14 1.88457 0.00001 0.00036 0.00083 0.00120 1.88577 A15 1.86824 0.00010 0.00021 0.00244 0.00265 1.87089 A16 1.97062 0.00045 -0.00098 0.00545 0.00446 1.97509 A17 1.87434 -0.00021 0.00058 -0.00678 -0.00621 1.86813 A18 1.93251 -0.00017 0.00000 -0.00146 -0.00147 1.93103 A19 1.92971 -0.00019 -0.00008 -0.00094 -0.00103 1.92868 A20 1.93383 0.00055 -0.00040 0.00443 0.00402 1.93785 A21 1.92395 -0.00012 -0.00010 -0.00116 -0.00125 1.92270 A22 1.92870 0.00054 -0.00039 0.00436 0.00396 1.93266 A23 1.89147 -0.00028 0.00036 -0.00305 -0.00269 1.88877 A24 1.88957 -0.00043 0.00021 -0.00175 -0.00155 1.88802 A25 1.89525 -0.00029 0.00035 -0.00312 -0.00277 1.89248 D1 -3.13831 0.00000 0.00002 0.00042 0.00044 -3.13787 D2 0.06177 -0.00002 0.00005 -0.00240 -0.00234 0.05943 D3 -0.00628 -0.00003 0.00003 -0.00056 -0.00052 -0.00680 D4 -3.08938 -0.00005 0.00006 -0.00337 -0.00331 -3.09269 D5 0.00404 0.00004 0.00000 0.00117 0.00118 0.00522 D6 3.13561 0.00001 0.00001 0.00014 0.00016 3.13577 D7 3.13012 -0.00001 0.00012 -0.00067 -0.00055 3.12957 D8 -0.00008 -0.00002 0.00005 -0.00093 -0.00088 -0.00095 D9 -0.00350 0.00002 0.00005 0.00105 0.00110 -0.00240 D10 -3.13370 0.00001 -0.00002 0.00079 0.00077 -3.13292 D11 -0.00021 -0.00003 -0.00004 -0.00137 -0.00141 -0.00162 D12 -3.13451 0.00000 -0.00010 0.00024 0.00015 -3.13436 D13 0.00565 0.00002 -0.00004 -0.00028 -0.00033 0.00533 D14 3.08880 0.00001 -0.00008 0.00244 0.00236 3.09117 D15 3.13733 0.00002 0.00001 -0.00007 -0.00006 3.13727 D16 -0.06271 0.00001 -0.00003 0.00266 0.00263 -0.06007 D17 -2.43000 0.00017 -0.00065 0.01091 0.01027 -2.41974 D18 -0.41676 -0.00002 0.00031 0.00468 0.00498 -0.41178 D19 1.71073 0.00009 -0.00025 0.00858 0.00833 1.71907 D20 0.78200 0.00009 -0.00063 0.00733 0.00671 0.78870 D21 2.79524 -0.00010 0.00033 0.00110 0.00142 2.79666 D22 -1.36045 0.00001 -0.00024 0.00500 0.00477 -1.35568 D23 1.05674 0.00005 0.00002 -0.00157 -0.00155 1.05520 D24 -3.13276 -0.00003 0.00014 -0.00328 -0.00314 -3.13590 D25 -1.03766 -0.00012 0.00027 -0.00512 -0.00485 -1.04251 D26 -1.05874 -0.00015 0.00024 -0.00540 -0.00515 -1.06389 D27 1.03494 -0.00024 0.00036 -0.00711 -0.00674 1.02820 D28 3.13004 -0.00033 0.00049 -0.00895 -0.00846 3.12158 D29 -3.13394 0.00034 -0.00043 0.00458 0.00415 -3.12979 D30 -1.04025 0.00026 -0.00030 0.00287 0.00256 -1.03770 D31 1.05485 0.00017 -0.00018 0.00103 0.00084 1.05569 Item Value Threshold Converged? Maximum Force 0.003757 0.000450 NO RMS Force 0.000902 0.000300 NO Maximum Displacement 0.015696 0.001800 NO RMS Displacement 0.005596 0.001200 NO Predicted change in Energy=-1.014513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723298 -1.096495 -0.021358 2 6 0 1.884823 0.686864 0.155951 3 6 0 0.621387 1.092861 -0.181573 4 7 0 -0.125220 -0.062343 -0.299661 5 1 0 0.393164 -2.125418 -0.045301 6 1 0 2.758574 1.297038 0.326885 7 1 0 0.194487 2.067516 -0.353571 8 7 0 1.938634 -0.684630 0.252502 9 6 0 -1.553049 -0.156448 -0.588102 10 1 0 -1.778966 0.530756 -1.407096 11 1 0 -1.741959 -1.166703 -0.956854 12 6 0 -2.433542 0.144113 0.626565 13 1 0 -2.260055 1.157166 0.995252 14 1 0 -3.489261 0.054280 0.358086 15 1 0 -2.223222 -0.554654 1.438861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.135638 0.000000 3 C 2.197575 1.369317 0.000000 4 N 1.366347 2.192981 1.380530 0.000000 5 H 1.080854 3.189747 3.229238 2.142358 0.000000 6 H 3.161111 1.079338 2.206306 3.249114 4.176948 7 H 3.225054 2.241216 1.077858 2.154395 4.208943 8 N 1.312126 1.375941 2.254560 2.225223 2.133784 9 C 2.527181 3.617148 2.540514 1.459709 2.821209 10 H 3.290826 3.986331 2.753100 2.076790 3.691597 11 H 2.637721 4.222274 3.360371 2.065274 2.511734 12 C 3.453194 4.377709 3.299364 2.495771 3.686793 13 H 3.874646 4.255071 3.113159 2.778763 4.347147 14 H 4.383368 5.414962 4.274027 3.429724 4.470686 15 H 3.332838 4.479204 3.664957 2.768834 3.393452 6 7 8 9 10 6 H 0.000000 7 H 2.762462 0.000000 8 N 2.145890 3.314164 0.000000 9 C 4.641112 2.838116 3.630075 0.000000 10 H 4.917636 2.714049 4.248762 1.092721 0.000000 11 H 5.288931 3.817584 3.904062 1.091916 1.756546 12 C 5.327017 3.400983 4.465721 1.530039 2.171115 13 H 5.064871 2.944968 4.644662 2.175419 2.528857 14 H 6.370311 4.257884 5.478977 2.165317 2.503600 15 H 5.429875 3.991730 4.329594 2.171699 3.078141 11 12 13 14 15 11 H 0.000000 12 C 2.168811 0.000000 13 H 3.078881 1.091928 0.000000 14 H 2.504583 1.093020 1.770109 0.000000 15 H 2.519061 1.091941 1.768750 1.772493 0.000000 Stoichiometry C5H8N2 Framework group C1[X(C5H8N2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724770 -1.096710 -0.010141 2 6 0 1.882950 0.689281 0.162516 3 6 0 0.620848 1.091478 -0.184423 4 7 0 -0.123573 -0.065444 -0.299466 5 1 0 0.396132 -2.126207 -0.029541 6 1 0 2.754943 1.301679 0.334462 7 1 0 0.193612 2.064474 -0.364769 8 7 0 1.938041 -0.681518 0.267824 9 6 0 -1.549673 -0.163259 -0.595136 10 1 0 -1.772001 0.518576 -1.419582 11 1 0 -1.735223 -1.176023 -0.958674 12 6 0 -2.437212 0.143592 0.612811 13 1 0 -2.267088 1.159134 0.976183 14 1 0 -3.491323 0.050676 0.339114 15 1 0 -2.230428 -0.549868 1.430545 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8786508 1.9412415 1.6977739 Standard basis: 6-311G(d,p) (5D, 7F) There are 174 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. 174 basis functions, 288 primitive gaussians, 181 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.5154747081 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) 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) 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=138914817. SCF Done: E(RB3LYP) = -304.923618854 A.U. after 9 cycles Convg = 0.5218D-08 -V/T = 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069250 -0.000424789 -0.000165645 2 6 0.000981274 -0.001754146 0.000241141 3 6 -0.001348345 0.001174552 -0.000376406 4 7 -0.000863015 0.000497230 -0.000084997 5 1 0.000157063 0.000296339 0.000049197 6 1 -0.000277369 0.000031814 -0.000055173 7 1 -0.000101915 -0.000132225 0.000018597 8 7 0.001751063 0.000129506 0.000535262 9 6 0.000244932 0.000377440 0.000313035 10 1 -0.000303519 0.000036110 -0.000277120 11 1 -0.000139945 -0.000187723 -0.000108987 12 6 0.000262050 -0.000099191 -0.000422949 13 1 -0.000058329 0.000123830 0.000132137 14 1 -0.000182432 -0.000020514 -0.000009347 15 1 -0.000052263 -0.000048234 0.000211255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754146 RMS 0.000540727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001695328 RMS 0.000351525 Search for a local minimum. Step number 3 out of a maximum of 50 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 1 2 3 DE= -8.79D-05 DEPred=-1.01D-04 R= 8.67D-01 SS= 1.41D+00 RLast= 3.58D-02 DXNew= 5.0454D-01 1.0730D-01 Trust test= 8.67D-01 RLast= 3.58D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00694 0.01316 0.01904 0.02007 Eigenvalues --- 0.02155 0.02200 0.02268 0.04005 0.04908 Eigenvalues --- 0.05450 0.05537 0.09578 0.12900 0.15086 Eigenvalues --- 0.15999 0.16000 0.16000 0.16010 0.16059 Eigenvalues --- 0.21643 0.22799 0.24907 0.27784 0.30712 Eigenvalues --- 0.33783 0.34228 0.34346 0.34348 0.34366 Eigenvalues --- 0.34775 0.36474 0.36528 0.36628 0.40318 Eigenvalues --- 0.42433 0.48243 0.53893 0.59492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.29822288D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88173 0.11827 Iteration 1 RMS(Cart)= 0.00296250 RMS(Int)= 0.00000455 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58202 0.00118 0.00048 0.00137 0.00186 2.58388 R2 2.04252 -0.00033 -0.00031 -0.00025 -0.00056 2.04196 R3 2.47956 0.00097 0.00006 0.00136 0.00142 2.48097 R4 2.58763 0.00170 -0.00026 0.00342 0.00316 2.59079 R5 2.03965 -0.00022 -0.00023 -0.00011 -0.00035 2.03931 R6 2.60015 -0.00048 0.00053 -0.00184 -0.00131 2.59884 R7 2.60882 -0.00020 -0.00046 0.00054 0.00007 2.60890 R8 2.03686 -0.00008 -0.00004 -0.00014 -0.00018 2.03668 R9 2.75845 0.00024 0.00060 -0.00043 0.00017 2.75862 R10 2.06494 0.00029 -0.00011 0.00094 0.00084 2.06578 R11 2.06342 0.00023 -0.00007 0.00073 0.00065 2.06408 R12 2.89135 -0.00005 0.00053 -0.00107 -0.00054 2.89081 R13 2.06344 0.00015 -0.00003 0.00046 0.00043 2.06387 R14 2.06551 0.00018 0.00002 0.00042 0.00044 2.06595 R15 2.06347 0.00018 -0.00004 0.00053 0.00049 2.06396 A1 2.12506 -0.00025 -0.00059 0.00018 -0.00041 2.12465 A2 1.96074 0.00064 0.00127 0.00021 0.00147 1.96222 A3 2.19733 -0.00038 -0.00068 -0.00037 -0.00105 2.19628 A4 2.23744 -0.00057 0.00007 -0.00255 -0.00248 2.23496 A5 1.92721 0.00078 0.00091 0.00122 0.00213 1.92935 A6 2.11849 -0.00021 -0.00098 0.00134 0.00036 2.11885 A7 1.84624 -0.00028 0.00009 -0.00136 -0.00127 1.84497 A8 2.30889 0.00028 0.00011 0.00118 0.00128 2.31017 A9 2.12800 0.00000 -0.00020 0.00018 -0.00001 2.12799 A10 1.85466 -0.00031 -0.00071 0.00025 -0.00046 1.85420 A11 2.21293 0.00030 0.00047 0.00019 0.00066 2.21358 A12 2.21411 0.00002 0.00022 -0.00034 -0.00012 2.21398 A13 1.83590 -0.00082 -0.00156 -0.00031 -0.00188 1.83402 A14 1.88577 0.00016 -0.00014 0.00238 0.00223 1.88800 A15 1.87089 -0.00001 -0.00031 0.00058 0.00027 1.87116 A16 1.97509 0.00009 -0.00053 0.00164 0.00111 1.97620 A17 1.86813 -0.00005 0.00073 -0.00264 -0.00191 1.86622 A18 1.93103 -0.00013 0.00017 -0.00096 -0.00078 1.93025 A19 1.92868 -0.00006 0.00012 -0.00113 -0.00101 1.92767 A20 1.93785 0.00013 -0.00048 0.00156 0.00109 1.93894 A21 1.92270 0.00000 0.00015 -0.00037 -0.00022 1.92248 A22 1.93266 0.00016 -0.00047 0.00175 0.00129 1.93395 A23 1.88877 -0.00008 0.00032 -0.00105 -0.00073 1.88804 A24 1.88802 -0.00014 0.00018 -0.00092 -0.00074 1.88728 A25 1.89248 -0.00009 0.00033 -0.00110 -0.00078 1.89171 D1 -3.13787 -0.00002 -0.00005 -0.00045 -0.00050 -3.13837 D2 0.05943 -0.00003 0.00028 -0.00228 -0.00200 0.05743 D3 -0.00680 0.00002 0.00006 0.00097 0.00103 -0.00577 D4 -3.09269 0.00001 0.00039 -0.00085 -0.00046 -3.09316 D5 0.00522 -0.00004 -0.00014 -0.00161 -0.00175 0.00347 D6 3.13577 0.00000 -0.00002 -0.00011 -0.00013 3.13564 D7 3.12957 0.00001 0.00006 0.00026 0.00032 3.12989 D8 -0.00095 0.00001 0.00010 0.00027 0.00037 -0.00058 D9 -0.00240 -0.00003 -0.00013 -0.00109 -0.00122 -0.00362 D10 -3.13292 -0.00003 -0.00009 -0.00108 -0.00117 -3.13410 D11 -0.00162 0.00005 0.00017 0.00166 0.00183 0.00020 D12 -3.13436 0.00001 -0.00002 0.00044 0.00042 -3.13394 D13 0.00533 0.00000 0.00004 0.00010 0.00014 0.00547 D14 3.09117 0.00003 -0.00028 0.00195 0.00167 3.09284 D15 3.13727 0.00000 0.00001 0.00010 0.00011 3.13738 D16 -0.06007 0.00003 -0.00031 0.00195 0.00164 -0.05843 D17 -2.41974 0.00003 -0.00121 0.00706 0.00585 -2.41389 D18 -0.41178 0.00005 -0.00059 0.00546 0.00487 -0.40691 D19 1.71907 0.00003 -0.00099 0.00548 0.00449 1.72356 D20 0.78870 0.00002 -0.00079 0.00485 0.00406 0.79276 D21 2.79666 0.00003 -0.00017 0.00325 0.00308 2.79974 D22 -1.35568 0.00001 -0.00056 0.00327 0.00270 -1.35298 D23 1.05520 0.00007 0.00018 0.00273 0.00291 1.05811 D24 -3.13590 0.00006 0.00037 0.00218 0.00255 -3.13335 D25 -1.04251 0.00005 0.00057 0.00169 0.00226 -1.04025 D26 -1.06389 -0.00010 0.00061 -0.00080 -0.00019 -1.06408 D27 1.02820 -0.00012 0.00080 -0.00135 -0.00055 1.02765 D28 3.12158 -0.00012 0.00100 -0.00184 -0.00084 3.12074 D29 -3.12979 0.00008 -0.00049 0.00379 0.00330 -3.12649 D30 -1.03770 0.00007 -0.00030 0.00324 0.00294 -1.03476 D31 1.05569 0.00006 -0.00010 0.00275 0.00265 1.05834 Item Value Threshold Converged? Maximum Force 0.001695 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.009147 0.001800 NO RMS Displacement 0.002962 0.001200 NO Predicted change in Energy=-1.069353D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725626 -1.096878 -0.023551 2 6 0 1.886385 0.684996 0.155610 3 6 0 0.621164 1.093112 -0.179446 4 7 0 -0.124966 -0.062316 -0.298808 5 1 0 0.396072 -2.125651 -0.048645 6 1 0 2.759131 1.296309 0.326445 7 1 0 0.193453 2.067781 -0.348730 8 7 0 1.941903 -0.685820 0.250935 9 6 0 -1.552900 -0.156537 -0.587146 10 1 0 -1.780852 0.528143 -1.408277 11 1 0 -1.742430 -1.167648 -0.954256 12 6 0 -2.434565 0.145595 0.625920 13 1 0 -2.264448 1.160222 0.992512 14 1 0 -3.490101 0.052706 0.356807 15 1 0 -2.224379 -0.550114 1.441218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.134136 0.000000 3 C 2.198016 1.370987 0.000000 4 N 1.367330 2.193286 1.380569 0.000000 5 H 1.080559 3.187866 3.229274 2.142759 0.000000 6 H 3.159903 1.079154 2.206381 3.248818 4.175470 7 H 3.225526 2.243317 1.077763 2.154344 4.209036 8 N 1.312875 1.375248 2.257029 2.227762 2.133647 9 C 2.528549 3.617809 2.540551 1.459799 2.822390 10 H 3.292505 3.989859 2.756610 2.078827 3.691913 11 H 2.638659 4.222841 3.361242 2.065808 2.512189 12 C 3.457218 4.379812 3.299073 2.496517 3.691355 13 H 3.881678 4.260946 3.115245 2.781994 4.354232 14 H 4.386179 5.417275 4.274636 3.430334 4.473474 15 H 3.338716 4.480699 3.663859 2.770049 3.401290 6 7 8 9 10 6 H 0.000000 7 H 2.762921 0.000000 8 N 2.145321 3.316474 0.000000 9 C 4.641015 2.837990 3.632653 0.000000 10 H 4.920446 2.718641 4.252716 1.093163 0.000000 11 H 5.289171 3.818679 3.906271 1.092262 1.755938 12 C 5.328068 3.398709 4.470497 1.529753 2.170631 13 H 5.069370 2.943446 4.653085 2.176115 2.529264 14 H 6.371842 4.257568 5.483001 2.165081 2.502617 15 H 5.430227 3.987882 4.335101 2.172566 3.078794 11 12 13 14 15 11 H 0.000000 12 C 2.168090 0.000000 13 H 3.079186 1.092153 0.000000 14 H 2.502499 1.093254 1.770010 0.000000 15 H 2.520301 1.092200 1.768669 1.772397 0.000000 Stoichiometry C5H8N2 Framework group C1[X(C5H8N2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727544 -1.096203 -0.009398 2 6 0 1.883113 0.689904 0.160944 3 6 0 0.618870 1.092108 -0.184780 4 7 0 -0.123877 -0.066077 -0.298387 5 1 0 0.400536 -2.125935 -0.027477 6 1 0 2.753449 1.304741 0.331434 7 1 0 0.189859 2.064262 -0.364890 8 7 0 1.941282 -0.679904 0.268410 9 6 0 -1.549926 -0.166176 -0.593980 10 1 0 -1.774803 0.510858 -1.422268 11 1 0 -1.735012 -1.180861 -0.953416 12 6 0 -2.439171 0.144302 0.611421 13 1 0 -2.273503 1.162453 0.970199 14 1 0 -3.492941 0.046588 0.337148 15 1 0 -2.232001 -0.543852 1.433871 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8829482 1.9388451 1.6955842 Standard basis: 6-311G(d,p) (5D, 7F) There are 174 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. 174 basis functions, 288 primitive gaussians, 181 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.4166224131 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) 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) 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=138914817. SCF Done: E(RB3LYP) = -304.923631195 A.U. after 8 cycles Convg = 0.5078D-08 -V/T = 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261445 -0.000274130 -0.000028991 2 6 0.000084245 -0.000408034 0.000151166 3 6 -0.000087089 0.000184213 -0.000078181 4 7 -0.000108090 0.000155905 0.000048709 5 1 0.000035782 0.000118591 0.000023927 6 1 -0.000092047 0.000078149 -0.000005961 7 1 -0.000005914 -0.000063393 0.000011841 8 7 0.000378273 0.000240101 -0.000068541 9 6 0.000014707 -0.000010878 -0.000033969 10 1 0.000017290 0.000007257 -0.000041549 11 1 0.000010575 -0.000055320 0.000016259 12 6 0.000066117 0.000015757 -0.000028647 13 1 -0.000016061 0.000021128 0.000034036 14 1 -0.000039172 -0.000005143 -0.000025220 15 1 0.000002828 -0.000004202 0.000025121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408034 RMS 0.000123297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000301068 RMS 0.000061127 Search for a local minimum. Step number 4 out of a maximum of 50 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 1 2 3 4 DE= -1.23D-05 DEPred=-1.07D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 1.54D-02 DXNew= 5.0454D-01 4.6210D-02 Trust test= 1.15D+00 RLast= 1.54D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00627 0.01300 0.01895 0.02031 Eigenvalues --- 0.02167 0.02218 0.02298 0.04013 0.05068 Eigenvalues --- 0.05437 0.05533 0.09652 0.12907 0.14302 Eigenvalues --- 0.15987 0.15999 0.16000 0.16013 0.16070 Eigenvalues --- 0.21668 0.22535 0.24924 0.27825 0.30880 Eigenvalues --- 0.33461 0.34213 0.34341 0.34347 0.34366 Eigenvalues --- 0.34839 0.36360 0.36504 0.36575 0.39866 Eigenvalues --- 0.42682 0.48439 0.52699 0.57469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.26928746D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17770 -0.16050 -0.01720 Iteration 1 RMS(Cart)= 0.00338490 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58388 0.00012 0.00026 0.00012 0.00038 2.58426 R2 2.04196 -0.00012 -0.00005 -0.00033 -0.00038 2.04158 R3 2.48097 0.00030 0.00024 0.00049 0.00073 2.48171 R4 2.59079 0.00013 0.00060 0.00009 0.00069 2.59148 R5 2.03931 -0.00003 -0.00003 -0.00006 -0.00009 2.03922 R6 2.59884 -0.00017 -0.00031 -0.00052 -0.00083 2.59801 R7 2.60890 -0.00005 0.00008 -0.00016 -0.00008 2.60882 R8 2.03668 -0.00006 -0.00003 -0.00017 -0.00020 2.03648 R9 2.75862 -0.00005 -0.00006 -0.00026 -0.00032 2.75830 R10 2.06578 0.00003 0.00016 0.00007 0.00023 2.06601 R11 2.06408 0.00004 0.00013 0.00011 0.00023 2.06431 R12 2.89081 0.00001 -0.00017 0.00000 -0.00017 2.89065 R13 2.06387 0.00003 0.00008 0.00009 0.00017 2.06404 R14 2.06595 0.00004 0.00008 0.00011 0.00019 2.06614 R15 2.06396 0.00002 0.00009 0.00005 0.00014 2.06410 A1 2.12465 0.00001 0.00001 0.00003 0.00004 2.12469 A2 1.96222 -0.00001 0.00008 -0.00011 -0.00004 1.96218 A3 2.19628 0.00001 -0.00009 0.00007 -0.00002 2.19626 A4 2.23496 -0.00018 -0.00045 -0.00098 -0.00143 2.23353 A5 1.92935 0.00013 0.00025 0.00036 0.00061 1.92995 A6 2.11885 0.00005 0.00021 0.00061 0.00081 2.11966 A7 1.84497 -0.00002 -0.00024 -0.00016 -0.00040 1.84457 A8 2.31017 0.00004 0.00021 0.00026 0.00047 2.31064 A9 2.12799 -0.00002 0.00003 -0.00008 -0.00006 2.12793 A10 1.85420 -0.00001 0.00002 0.00008 0.00010 1.85431 A11 2.21358 0.00000 0.00005 -0.00008 -0.00003 2.21355 A12 2.21398 0.00001 -0.00005 0.00006 0.00001 2.21399 A13 1.83402 -0.00009 -0.00011 -0.00017 -0.00028 1.83374 A14 1.88800 -0.00001 0.00042 -0.00028 0.00014 1.88814 A15 1.87116 -0.00001 0.00009 -0.00013 -0.00003 1.87113 A16 1.97620 -0.00001 0.00027 -0.00010 0.00017 1.97637 A17 1.86622 0.00000 -0.00045 0.00021 -0.00024 1.86598 A18 1.93025 0.00001 -0.00016 0.00010 -0.00007 1.93019 A19 1.92767 0.00001 -0.00020 0.00021 0.00001 1.92768 A20 1.93894 0.00004 0.00026 0.00033 0.00059 1.93953 A21 1.92248 -0.00002 -0.00006 -0.00018 -0.00024 1.92224 A22 1.93395 0.00001 0.00030 0.00008 0.00038 1.93432 A23 1.88804 -0.00001 -0.00018 -0.00009 -0.00027 1.88777 A24 1.88728 -0.00003 -0.00016 -0.00017 -0.00033 1.88695 A25 1.89171 0.00000 -0.00019 0.00002 -0.00016 1.89154 D1 -3.13837 0.00000 -0.00008 0.00037 0.00029 -3.13808 D2 0.05743 -0.00001 -0.00040 -0.00082 -0.00122 0.05621 D3 -0.00577 -0.00003 0.00017 -0.00137 -0.00120 -0.00696 D4 -3.09316 -0.00004 -0.00014 -0.00256 -0.00270 -3.09586 D5 0.00347 0.00005 -0.00029 0.00297 0.00268 0.00615 D6 3.13564 0.00002 -0.00002 0.00114 0.00112 3.13676 D7 3.12989 0.00001 0.00005 0.00071 0.00076 3.13065 D8 -0.00058 -0.00001 0.00005 -0.00065 -0.00059 -0.00118 D9 -0.00362 0.00005 -0.00020 0.00272 0.00252 -0.00110 D10 -3.13410 0.00002 -0.00020 0.00136 0.00116 -3.13293 D11 0.00020 -0.00006 0.00030 -0.00351 -0.00321 -0.00301 D12 -3.13394 -0.00003 0.00008 -0.00165 -0.00157 -3.13551 D13 0.00547 -0.00001 0.00002 -0.00086 -0.00084 0.00463 D14 3.09284 0.00000 0.00034 0.00032 0.00066 3.09350 D15 3.13738 0.00001 0.00002 0.00032 0.00034 3.13772 D16 -0.05843 0.00002 0.00034 0.00151 0.00185 -0.05659 D17 -2.41389 0.00004 0.00122 0.00544 0.00666 -2.40723 D18 -0.40691 0.00004 0.00095 0.00548 0.00643 -0.40047 D19 1.72356 0.00004 0.00094 0.00559 0.00653 1.73009 D20 0.79276 0.00002 0.00084 0.00401 0.00485 0.79761 D21 2.79974 0.00002 0.00057 0.00405 0.00462 2.80436 D22 -1.35298 0.00002 0.00056 0.00416 0.00472 -1.34826 D23 1.05811 0.00000 0.00049 -0.00010 0.00039 1.05850 D24 -3.13335 0.00000 0.00040 -0.00012 0.00028 -3.13307 D25 -1.04025 0.00000 0.00032 -0.00016 0.00016 -1.04009 D26 -1.06408 0.00001 -0.00012 0.00026 0.00014 -1.06394 D27 1.02765 0.00001 -0.00021 0.00024 0.00003 1.02768 D28 3.12074 0.00001 -0.00029 0.00021 -0.00009 3.12066 D29 -3.12649 -0.00001 0.00066 -0.00018 0.00047 -3.12602 D30 -1.03476 -0.00001 0.00057 -0.00020 0.00036 -1.03440 D31 1.05834 -0.00001 0.00049 -0.00024 0.00024 1.05858 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.010463 0.001800 NO RMS Displacement 0.003385 0.001200 NO Predicted change in Energy=-1.426918D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726984 -1.097771 -0.026229 2 6 0 1.886195 0.684408 0.156543 3 6 0 0.620232 1.092680 -0.177018 4 7 0 -0.124963 -0.063132 -0.297993 5 1 0 0.398417 -2.126591 -0.053488 6 1 0 2.757738 1.297088 0.328332 7 1 0 0.191295 2.067230 -0.343194 8 7 0 1.943982 -0.686255 0.246224 9 6 0 -1.552686 -0.158072 -0.586292 10 1 0 -1.780528 0.523980 -1.409802 11 1 0 -1.742239 -1.170404 -0.950382 12 6 0 -2.434723 0.147940 0.625417 13 1 0 -2.265367 1.163826 0.989125 14 1 0 -3.490190 0.053942 0.356015 15 1 0 -2.225053 -0.544968 1.443329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.133855 0.000000 3 C 2.198228 1.371354 0.000000 4 N 1.367533 2.193211 1.380526 0.000000 5 H 1.080356 3.187367 3.229267 2.142795 0.000000 6 H 3.159909 1.079109 2.205922 3.248453 4.175375 7 H 3.225625 2.243795 1.077659 2.154183 4.208915 8 N 1.313263 1.374809 2.257445 2.228225 2.133815 9 C 2.528557 3.617662 2.540366 1.459631 2.822366 10 H 3.291195 3.990492 2.758047 2.078873 3.689568 11 H 2.637499 4.222694 3.361683 2.065731 2.510204 12 C 3.460178 4.379266 3.296845 2.496443 3.696091 13 H 3.885863 4.261279 3.113138 2.782702 4.360004 14 H 4.388293 5.416899 4.273016 3.430187 4.477017 15 H 3.343609 4.479904 3.661019 2.770333 3.409486 6 7 8 9 10 6 H 0.000000 7 H 2.762371 0.000000 8 N 2.145365 3.316776 0.000000 9 C 4.640451 2.837699 3.633008 0.000000 10 H 4.920839 2.721646 4.251948 1.093287 0.000000 11 H 5.288991 3.819621 3.905700 1.092386 1.755981 12 C 5.326392 3.393797 4.473559 1.529664 2.170598 13 H 5.068135 2.937074 4.657609 2.176526 2.529688 14 H 6.370462 4.253887 5.485451 2.164905 2.502397 15 H 5.428130 3.981706 4.339802 2.172816 3.079060 11 12 13 14 15 11 H 0.000000 12 C 2.168112 0.000000 13 H 3.079607 1.092241 0.000000 14 H 2.502205 1.093354 1.769990 0.000000 15 H 2.520741 1.092274 1.768588 1.772433 0.000000 Stoichiometry C5H8N2 Framework group C1[X(C5H8N2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729556 -1.096305 -0.006236 2 6 0 1.882017 0.691890 0.159688 3 6 0 0.616826 1.091581 -0.186939 4 7 0 -0.123977 -0.068144 -0.296947 5 1 0 0.404403 -2.126453 -0.021721 6 1 0 2.750565 1.309621 0.328529 7 1 0 0.185841 2.062436 -0.368716 8 7 0 1.943574 -0.677259 0.268034 9 6 0 -1.549614 -0.171534 -0.592566 10 1 0 -1.774591 0.498723 -1.426482 11 1 0 -1.733761 -1.189244 -0.944227 12 6 0 -2.439962 0.147776 0.609596 13 1 0 -2.276020 1.168970 0.960704 14 1 0 -3.493470 0.046782 0.335106 15 1 0 -2.233088 -0.533469 1.437950 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8868332 1.9385182 1.6947698 Standard basis: 6-311G(d,p) (5D, 7F) There are 174 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. 174 basis functions, 288 primitive gaussians, 181 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.4040662087 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) 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) 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=138914817. SCF Done: E(RB3LYP) = -304.923632294 A.U. after 8 cycles Convg = 0.6838D-08 -V/T = 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006291 0.000005476 -0.000271211 2 6 -0.000045267 0.000071720 -0.000275281 3 6 0.000107919 -0.000104373 0.000179068 4 7 0.000104041 -0.000016830 0.000123447 5 1 -0.000001086 -0.000002849 -0.000003770 6 1 0.000013424 0.000026999 -0.000014865 7 1 0.000001460 0.000010394 0.000024833 8 7 -0.000135679 0.000045646 0.000294451 9 6 -0.000070187 -0.000038750 -0.000130498 10 1 0.000026390 -0.000016662 0.000012788 11 1 0.000026196 0.000015673 0.000060735 12 6 -0.000060276 0.000026926 0.000064886 13 1 0.000004836 -0.000022868 -0.000024868 14 1 0.000014665 0.000000495 -0.000006136 15 1 0.000019856 -0.000000996 -0.000033580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294451 RMS 0.000092778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000161248 RMS 0.000042537 Search for a local minimum. Step number 5 out of a maximum of 50 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 1 2 3 4 5 DE= -1.10D-06 DEPred=-1.43D-06 R= 7.70D-01 SS= 1.41D+00 RLast= 1.57D-02 DXNew= 5.0454D-01 4.7237D-02 Trust test= 7.70D-01 RLast= 1.57D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00347 0.01269 0.01889 0.02075 Eigenvalues --- 0.02165 0.02239 0.03976 0.04357 0.05291 Eigenvalues --- 0.05459 0.05535 0.09658 0.12905 0.14492 Eigenvalues --- 0.15963 0.15999 0.16009 0.16026 0.16079 Eigenvalues --- 0.21726 0.22736 0.24930 0.27926 0.30830 Eigenvalues --- 0.34144 0.34213 0.34346 0.34366 0.34428 Eigenvalues --- 0.34780 0.36307 0.36517 0.36648 0.39829 Eigenvalues --- 0.42763 0.47998 0.56249 0.56933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.11007329D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60761 0.59197 -0.17444 -0.02514 Iteration 1 RMS(Cart)= 0.00207983 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58426 -0.00010 0.00012 -0.00007 0.00004 2.58431 R2 2.04158 0.00001 0.00011 -0.00023 -0.00013 2.04145 R3 2.48171 -0.00001 -0.00002 0.00031 0.00029 2.48200 R4 2.59148 -0.00016 0.00041 -0.00022 0.00020 2.59168 R5 2.03922 0.00002 0.00001 -0.00001 0.00001 2.03923 R6 2.59801 0.00001 -0.00005 -0.00034 -0.00039 2.59762 R7 2.60882 0.00000 0.00015 -0.00017 -0.00003 2.60879 R8 2.03648 0.00000 0.00005 -0.00012 -0.00007 2.03641 R9 2.75830 0.00005 0.00003 -0.00012 -0.00009 2.75822 R10 2.06601 -0.00003 0.00010 -0.00002 0.00008 2.06609 R11 2.06431 -0.00004 0.00005 -0.00001 0.00005 2.06436 R12 2.89065 0.00002 -0.00015 0.00008 -0.00008 2.89057 R13 2.06404 -0.00002 0.00003 0.00001 0.00004 2.06407 R14 2.06614 -0.00001 0.00001 0.00005 0.00006 2.06620 R15 2.06410 -0.00002 0.00005 -0.00001 0.00004 2.06414 A1 2.12469 0.00002 0.00003 0.00004 0.00007 2.12476 A2 1.96218 -0.00004 0.00004 -0.00015 -0.00011 1.96207 A3 2.19626 0.00003 -0.00006 0.00011 0.00005 2.19632 A4 2.23353 0.00001 0.00005 -0.00065 -0.00060 2.23293 A5 1.92995 -0.00004 -0.00001 0.00016 0.00015 1.93010 A6 2.11966 0.00003 -0.00004 0.00050 0.00046 2.12012 A7 1.84457 0.00004 -0.00012 -0.00001 -0.00012 1.84445 A8 2.31064 -0.00003 0.00005 0.00008 0.00013 2.31077 A9 2.12793 -0.00001 0.00006 -0.00008 -0.00001 2.12792 A10 1.85431 0.00001 0.00002 0.00006 0.00008 1.85439 A11 2.21355 -0.00003 0.00004 -0.00011 -0.00006 2.21349 A12 2.21399 0.00002 -0.00007 0.00011 0.00004 2.21403 A13 1.83374 0.00003 0.00007 -0.00006 0.00001 1.83375 A14 1.88814 0.00000 0.00042 -0.00031 0.00012 1.88826 A15 1.87113 -0.00001 0.00013 -0.00022 -0.00009 1.87104 A16 1.97637 -0.00001 0.00027 -0.00019 0.00007 1.97644 A17 1.86598 0.00002 -0.00044 0.00041 -0.00004 1.86595 A18 1.93019 0.00001 -0.00017 0.00016 -0.00001 1.93018 A19 1.92768 0.00000 -0.00023 0.00017 -0.00007 1.92761 A20 1.93953 -0.00002 0.00009 0.00012 0.00021 1.93974 A21 1.92224 0.00001 0.00002 -0.00008 -0.00006 1.92219 A22 1.93432 -0.00004 0.00021 -0.00013 0.00008 1.93440 A23 1.88777 0.00001 -0.00011 0.00001 -0.00010 1.88767 A24 1.88695 0.00003 -0.00006 -0.00005 -0.00011 1.88684 A25 1.89154 0.00002 -0.00016 0.00014 -0.00002 1.89152 D1 -3.13808 -0.00001 -0.00020 -0.00012 -0.00032 -3.13840 D2 0.05621 -0.00003 0.00002 -0.00145 -0.00143 0.05478 D3 -0.00696 0.00006 0.00066 0.00051 0.00117 -0.00579 D4 -3.09586 0.00005 0.00088 -0.00082 0.00006 -3.09579 D5 0.00615 -0.00012 -0.00137 -0.00082 -0.00219 0.00397 D6 3.13676 -0.00004 -0.00046 -0.00015 -0.00062 3.13614 D7 3.13065 -0.00001 -0.00025 0.00006 -0.00019 3.13046 D8 -0.00118 0.00003 0.00029 0.00017 0.00045 -0.00072 D9 -0.00110 -0.00011 -0.00121 -0.00053 -0.00173 -0.00283 D10 -3.13293 -0.00006 -0.00067 -0.00042 -0.00109 -3.13402 D11 -0.00301 0.00014 0.00159 0.00082 0.00241 -0.00059 D12 -3.13551 0.00006 0.00070 0.00029 0.00099 -3.13452 D13 0.00463 0.00003 0.00035 0.00003 0.00038 0.00500 D14 3.09350 0.00004 0.00013 0.00135 0.00148 3.09499 D15 3.13772 -0.00001 -0.00011 -0.00007 -0.00018 3.13754 D16 -0.05659 0.00000 -0.00033 0.00126 0.00093 -0.05566 D17 -2.40723 0.00003 -0.00119 0.00582 0.00464 -2.40259 D18 -0.40047 0.00004 -0.00143 0.00604 0.00461 -0.39587 D19 1.73009 0.00003 -0.00146 0.00597 0.00451 1.73460 D20 0.79761 0.00001 -0.00093 0.00423 0.00330 0.80091 D21 2.80436 0.00002 -0.00116 0.00444 0.00327 2.80764 D22 -1.34826 0.00001 -0.00119 0.00437 0.00318 -1.34508 D23 1.05850 0.00000 0.00039 -0.00007 0.00032 1.05882 D24 -3.13307 0.00000 0.00032 -0.00004 0.00028 -3.13278 D25 -1.04009 0.00001 0.00027 0.00000 0.00027 -1.03982 D26 -1.06394 0.00001 -0.00022 0.00034 0.00012 -1.06382 D27 1.02768 0.00001 -0.00029 0.00038 0.00008 1.02776 D28 3.12066 0.00001 -0.00035 0.00041 0.00007 3.12072 D29 -3.12602 -0.00002 0.00058 -0.00037 0.00021 -3.12581 D30 -1.03440 -0.00001 0.00051 -0.00034 0.00017 -1.03423 D31 1.05858 -0.00001 0.00045 -0.00030 0.00016 1.05874 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.007852 0.001800 NO RMS Displacement 0.002080 0.001200 NO Predicted change in Energy=-1.048702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727828 -1.098291 -0.028263 2 6 0 1.886309 0.684130 0.156326 3 6 0 0.619631 1.092443 -0.174891 4 7 0 -0.124942 -0.063598 -0.297342 5 1 0 0.399818 -2.127182 -0.056848 6 1 0 2.757420 1.297441 0.328076 7 1 0 0.189980 2.066983 -0.339039 8 7 0 1.944604 -0.686353 0.245278 9 6 0 -1.552555 -0.158986 -0.585803 10 1 0 -1.780263 0.521440 -1.410750 11 1 0 -1.742007 -1.172058 -0.947956 12 6 0 -2.434939 0.149308 0.625023 13 1 0 -2.266039 1.165958 0.986862 14 1 0 -3.490331 0.054552 0.355469 15 1 0 -2.225421 -0.541888 1.444446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.133818 0.000000 3 C 2.198301 1.371458 0.000000 4 N 1.367556 2.193180 1.380512 0.000000 5 H 1.080288 3.187252 3.229279 2.142800 0.000000 6 H 3.160024 1.079112 2.205706 3.248320 4.175463 7 H 3.225651 2.243925 1.077623 2.154133 4.208881 8 N 1.313416 1.374603 2.257479 2.228291 2.133924 9 C 2.528496 3.617649 2.540338 1.459585 2.822295 10 H 3.290185 3.990732 2.759145 2.078950 3.687954 11 H 2.636543 4.222505 3.361983 2.065643 2.508735 12 C 3.462135 4.379372 3.295416 2.496432 3.699082 13 H 3.888514 4.261918 3.111618 2.783035 4.363588 14 H 4.389666 5.417037 4.272036 3.430156 4.479200 15 H 3.346660 4.479810 3.658909 2.770307 3.414516 6 7 8 9 10 6 H 0.000000 7 H 2.762061 0.000000 8 N 2.145451 3.316774 0.000000 9 C 4.640284 2.837650 3.633034 0.000000 10 H 4.921001 2.723807 4.251567 1.093329 0.000000 11 H 5.288811 3.820306 3.905229 1.092411 1.756012 12 C 5.326066 3.390736 4.474699 1.529622 2.170588 13 H 5.068178 2.932898 4.659455 2.176651 2.529807 14 H 6.370236 4.251695 5.486311 2.164848 2.502369 15 H 5.427533 3.977586 4.341427 2.172849 3.079119 11 12 13 14 15 11 H 0.000000 12 C 2.168046 0.000000 13 H 3.079683 1.092260 0.000000 14 H 2.502025 1.093385 1.769964 0.000000 15 H 2.520792 1.092293 1.768551 1.772458 0.000000 Stoichiometry C5H8N2 Framework group C1[X(C5H8N2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730774 -1.096440 -0.005253 2 6 0 1.881722 0.692938 0.157916 3 6 0 0.615676 1.091262 -0.187573 4 7 0 -0.123994 -0.069310 -0.296089 5 1 0 0.406621 -2.126851 -0.019389 6 1 0 2.749557 1.312104 0.325185 7 1 0 0.183579 2.061473 -0.369930 8 7 0 1.944352 -0.675726 0.269139 9 6 0 -1.549440 -0.174527 -0.591760 10 1 0 -1.774448 0.491794 -1.428872 11 1 0 -1.733026 -1.193943 -0.938817 12 6 0 -2.440417 0.149836 0.608530 13 1 0 -2.277393 1.172749 0.955090 14 1 0 -3.493770 0.046917 0.334042 15 1 0 -2.233524 -0.527408 1.440179 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8889841 1.9383993 1.6943568 Standard basis: 6-311G(d,p) (5D, 7F) There are 174 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. 174 basis functions, 288 primitive gaussians, 181 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.4011289988 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) 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) 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=138914817. SCF Done: E(RB3LYP) = -304.923633231 A.U. after 8 cycles Convg = 0.3050D-08 -V/T = 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050340 0.000143463 -0.000026129 2 6 -0.000190727 0.000274101 -0.000048855 3 6 0.000187675 -0.000196714 0.000070654 4 7 0.000143570 -0.000061987 0.000100047 5 1 -0.000014706 -0.000039974 0.000004726 6 1 0.000038788 -0.000008752 0.000019124 7 1 0.000008312 0.000033649 0.000003155 8 7 -0.000159544 -0.000112616 -0.000051068 9 6 -0.000093365 -0.000040758 -0.000174793 10 1 0.000020700 -0.000022178 0.000027229 11 1 0.000032584 0.000033372 0.000067927 12 6 -0.000091400 0.000029170 0.000099732 13 1 0.000010336 -0.000031748 -0.000040122 14 1 0.000033710 0.000002247 -0.000002484 15 1 0.000023727 -0.000001274 -0.000049144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274101 RMS 0.000090945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000227304 RMS 0.000045416 Search for a local minimum. Step number 6 out of a maximum of 50 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 1 2 3 4 5 6 DE= -9.38D-07 DEPred=-1.05D-06 R= 8.94D-01 SS= 1.41D+00 RLast= 1.09D-02 DXNew= 5.0454D-01 3.2786D-02 Trust test= 8.94D-01 RLast= 1.09D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00252 0.01269 0.01891 0.02076 Eigenvalues --- 0.02168 0.02240 0.03992 0.05074 0.05438 Eigenvalues --- 0.05533 0.06210 0.09611 0.12891 0.15807 Eigenvalues --- 0.15872 0.16001 0.16006 0.16045 0.16297 Eigenvalues --- 0.21777 0.23156 0.24905 0.27904 0.30834 Eigenvalues --- 0.34183 0.34288 0.34345 0.34366 0.34723 Eigenvalues --- 0.34800 0.36471 0.36554 0.37026 0.40836 Eigenvalues --- 0.42665 0.47972 0.56146 0.64779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.26397391D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46252 -0.22196 -0.37331 0.11791 0.01484 Iteration 1 RMS(Cart)= 0.00347942 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58431 -0.00014 -0.00007 -0.00009 -0.00016 2.58415 R2 2.04145 0.00004 -0.00012 0.00012 0.00000 2.04145 R3 2.48200 -0.00013 0.00013 -0.00007 0.00006 2.48205 R4 2.59168 -0.00023 -0.00019 0.00001 -0.00018 2.59150 R5 2.03923 0.00003 0.00000 0.00006 0.00006 2.03928 R6 2.59762 0.00010 -0.00014 0.00009 -0.00005 2.59757 R7 2.60879 0.00000 -0.00010 0.00006 -0.00004 2.60875 R8 2.03641 0.00002 -0.00006 0.00008 0.00002 2.03643 R9 2.75822 0.00007 -0.00006 0.00030 0.00024 2.75846 R10 2.06609 -0.00004 -0.00003 0.00001 -0.00002 2.06607 R11 2.06436 -0.00006 -0.00002 -0.00012 -0.00014 2.06422 R12 2.89057 0.00003 0.00006 0.00000 0.00006 2.89063 R13 2.06407 -0.00004 0.00000 -0.00007 -0.00007 2.06400 R14 2.06620 -0.00003 0.00002 -0.00006 -0.00005 2.06615 R15 2.06414 -0.00003 -0.00002 -0.00003 -0.00005 2.06409 A1 2.12476 0.00001 0.00002 0.00000 0.00003 2.12478 A2 1.96207 -0.00002 -0.00009 0.00006 -0.00004 1.96204 A3 2.19632 0.00001 0.00007 -0.00006 0.00001 2.19633 A4 2.23293 0.00007 -0.00028 0.00013 -0.00015 2.23278 A5 1.93010 -0.00007 0.00005 -0.00009 -0.00004 1.93006 A6 2.12012 0.00000 0.00024 -0.00004 0.00020 2.12032 A7 1.84445 0.00005 0.00003 0.00005 0.00007 1.84452 A8 2.31077 -0.00005 0.00002 -0.00013 -0.00011 2.31066 A9 2.12792 0.00000 -0.00004 0.00009 0.00004 2.12796 A10 1.85439 0.00001 0.00003 -0.00004 -0.00001 1.85438 A11 2.21349 -0.00003 -0.00007 -0.00001 -0.00007 2.21341 A12 2.21403 0.00002 0.00006 0.00010 0.00016 2.21419 A13 1.83375 0.00004 -0.00001 0.00003 0.00002 1.83377 A14 1.88826 0.00001 -0.00023 0.00058 0.00035 1.88861 A15 1.87104 -0.00001 -0.00012 -0.00023 -0.00036 1.87068 A16 1.97644 -0.00003 -0.00014 -0.00005 -0.00019 1.97626 A17 1.86595 0.00001 0.00027 0.00005 0.00032 1.86627 A18 1.93018 0.00001 0.00011 -0.00001 0.00010 1.93028 A19 1.92761 0.00000 0.00012 -0.00032 -0.00020 1.92741 A20 1.93974 -0.00004 0.00003 -0.00014 -0.00011 1.93963 A21 1.92219 0.00001 -0.00004 0.00011 0.00007 1.92226 A22 1.93440 -0.00005 -0.00010 -0.00019 -0.00029 1.93411 A23 1.88767 0.00002 0.00002 0.00001 0.00004 1.88770 A24 1.88684 0.00004 -0.00001 0.00011 0.00010 1.88694 A25 1.89152 0.00003 0.00009 0.00011 0.00020 1.89172 D1 -3.13840 0.00000 -0.00002 -0.00001 -0.00003 -3.13843 D2 0.05478 -0.00001 -0.00066 -0.00096 -0.00161 0.05316 D3 -0.00579 0.00000 0.00013 0.00011 0.00024 -0.00555 D4 -3.09579 -0.00001 -0.00051 -0.00083 -0.00134 -3.09714 D5 0.00397 0.00001 -0.00015 -0.00003 -0.00019 0.00378 D6 3.13614 0.00000 0.00000 0.00010 0.00010 3.13624 D7 3.13046 0.00000 0.00006 0.00015 0.00021 3.13067 D8 -0.00072 0.00000 0.00003 0.00008 0.00012 -0.00061 D9 -0.00283 0.00001 -0.00005 0.00013 0.00008 -0.00275 D10 -3.13402 0.00000 -0.00008 0.00006 -0.00002 -3.13404 D11 -0.00059 -0.00001 0.00012 -0.00006 0.00006 -0.00053 D12 -3.13452 0.00000 0.00002 -0.00008 -0.00006 -3.13457 D13 0.00500 0.00000 -0.00004 -0.00014 -0.00018 0.00482 D14 3.09499 0.00000 0.00059 0.00080 0.00139 3.09638 D15 3.13754 0.00000 -0.00001 -0.00009 -0.00010 3.13744 D16 -0.05566 0.00001 0.00062 0.00086 0.00147 -0.05419 D17 -2.40259 0.00002 0.00282 0.00446 0.00728 -2.39531 D18 -0.39587 0.00004 0.00296 0.00469 0.00765 -0.38822 D19 1.73460 0.00002 0.00294 0.00409 0.00703 1.74163 D20 0.80091 0.00001 0.00206 0.00333 0.00539 0.80630 D21 2.80764 0.00003 0.00220 0.00356 0.00575 2.81339 D22 -1.34508 0.00001 0.00218 0.00296 0.00514 -1.33995 D23 1.05882 0.00000 -0.00012 0.00081 0.00068 1.05950 D24 -3.13278 0.00001 -0.00009 0.00080 0.00071 -3.13208 D25 -1.03982 0.00001 -0.00007 0.00089 0.00082 -1.03900 D26 -1.06382 0.00001 0.00019 0.00010 0.00029 -1.06353 D27 1.02776 0.00001 0.00022 0.00009 0.00031 1.02807 D28 3.12072 0.00001 0.00025 0.00018 0.00042 3.12115 D29 -3.12581 -0.00002 -0.00029 0.00025 -0.00004 -3.12585 D30 -1.03423 -0.00002 -0.00026 0.00024 -0.00002 -1.03424 D31 1.05874 -0.00001 -0.00023 0.00033 0.00009 1.05883 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.011794 0.001800 NO RMS Displacement 0.003479 0.001200 NO Predicted change in Energy=-3.609079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729045 -1.098987 -0.031381 2 6 0 1.886052 0.684023 0.156899 3 6 0 0.618703 1.091958 -0.171804 4 7 0 -0.124961 -0.064404 -0.296506 5 1 0 0.401964 -2.128103 -0.062360 6 1 0 2.756654 1.297882 0.329452 7 1 0 0.188017 2.066578 -0.332798 8 7 0 1.945733 -0.686614 0.242042 9 6 0 -1.552595 -0.160580 -0.585245 10 1 0 -1.780242 0.516966 -1.412560 11 1 0 -1.741717 -1.174979 -0.943619 12 6 0 -2.435205 0.151644 0.624447 13 1 0 -2.266670 1.169616 0.982603 14 1 0 -3.490536 0.055505 0.355243 15 1 0 -2.225153 -0.536605 1.446175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.133832 0.000000 3 C 2.198212 1.371361 0.000000 4 N 1.367472 2.193147 1.380493 0.000000 5 H 1.080288 3.187263 3.229203 2.142739 0.000000 6 H 3.160124 1.079141 2.205561 3.248285 4.175579 7 H 3.225579 2.243788 1.077633 2.154148 4.208831 8 N 1.313447 1.374575 2.257343 2.228218 2.133958 9 C 2.528489 3.617793 2.540535 1.459712 2.822208 10 H 3.288690 3.991594 2.761346 2.079308 3.685302 11 H 2.634885 4.222290 3.362482 2.065437 2.506079 12 C 3.465064 4.378961 3.293109 2.496410 3.703847 13 H 3.892176 4.261771 3.108708 2.783136 4.369040 14 H 4.391719 5.416833 4.270581 3.430197 4.482643 15 H 3.350632 4.478189 3.654805 2.769607 3.422030 6 7 8 9 10 6 H 0.000000 7 H 2.761768 0.000000 8 N 2.145567 3.316635 0.000000 9 C 4.640411 2.837903 3.633100 0.000000 10 H 4.922181 2.727862 4.250789 1.093317 0.000000 11 H 5.288771 3.821605 3.904047 1.092339 1.756151 12 C 5.325063 3.385939 4.476777 1.529654 2.170676 13 H 5.067233 2.925801 4.662442 2.176574 2.529698 14 H 6.369580 4.248478 5.487857 2.164908 2.502635 15 H 5.425018 3.970479 4.343816 2.172648 3.079014 11 12 13 14 15 11 H 0.000000 12 C 2.167876 0.000000 13 H 3.079454 1.092221 0.000000 14 H 2.501899 1.093360 1.769936 0.000000 15 H 2.520387 1.092267 1.768563 1.772547 0.000000 Stoichiometry C5H8N2 Framework group C1[X(C5H8N2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732647 -1.096536 -0.002752 2 6 0 1.880857 0.695027 0.155854 3 6 0 0.613939 1.090527 -0.189297 4 7 0 -0.124004 -0.071407 -0.294711 5 1 0 0.410132 -2.127492 -0.014455 6 1 0 2.747721 1.316125 0.321169 7 1 0 0.180178 2.059712 -0.373213 8 7 0 1.945789 -0.673278 0.269792 9 6 0 -1.549325 -0.179777 -0.590469 10 1 0 -1.774497 0.479482 -1.433094 11 1 0 -1.731835 -1.202199 -0.928916 12 6 0 -2.441035 0.153587 0.606846 13 1 0 -2.279124 1.179487 0.944871 14 1 0 -3.494190 0.047283 0.332987 15 1 0 -2.233376 -0.516567 1.443996 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8922317 1.9383262 1.6937536 Standard basis: 6-311G(d,p) (5D, 7F) There are 174 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. 174 basis functions, 288 primitive gaussians, 181 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.4007529136 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) 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) 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=138914817. SCF Done: E(RB3LYP) = -304.923633942 A.U. after 8 cycles Convg = 0.4616D-08 -V/T = 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115055 0.000126361 0.000010344 2 6 -0.000131138 0.000267167 -0.000032084 3 6 0.000093333 -0.000116710 0.000042392 4 7 0.000041618 -0.000043291 0.000039557 5 1 -0.000011972 -0.000038605 0.000001984 6 1 0.000033369 -0.000036228 0.000019940 7 1 0.000010021 0.000027064 0.000001236 8 7 -0.000149008 -0.000157459 -0.000046750 9 6 -0.000033420 -0.000030398 -0.000083572 10 1 0.000021057 -0.000014573 0.000013158 11 1 0.000020874 0.000012024 0.000026231 12 6 -0.000043305 0.000023262 0.000058057 13 1 -0.000000947 -0.000015215 -0.000017731 14 1 0.000024948 0.000000113 -0.000004123 15 1 0.000009514 -0.000003513 -0.000028641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267167 RMS 0.000070192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000152726 RMS 0.000033732 Search for a local minimum. Step number 7 out of a maximum of 50 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 1 2 3 4 5 6 7 DE= -7.11D-07 DEPred=-3.61D-07 R= 1.97D+00 Trust test= 1.97D+00 RLast= 1.62D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00231 0.01276 0.01892 0.02075 Eigenvalues --- 0.02168 0.02240 0.04043 0.04945 0.05440 Eigenvalues --- 0.05535 0.06296 0.09721 0.12914 0.15197 Eigenvalues --- 0.15946 0.16001 0.16043 0.16046 0.16997 Eigenvalues --- 0.21654 0.22796 0.24874 0.27809 0.30944 Eigenvalues --- 0.33960 0.34240 0.34347 0.34365 0.34393 Eigenvalues --- 0.34884 0.36510 0.36640 0.36883 0.40820 Eigenvalues --- 0.42976 0.50166 0.53292 0.61299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.39421002D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.23895 -1.32006 0.02791 0.03734 0.01585 Iteration 1 RMS(Cart)= 0.00490543 RMS(Int)= 0.00000876 Iteration 2 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58415 -0.00007 -0.00025 0.00008 -0.00017 2.58398 R2 2.04145 0.00004 0.00004 0.00005 0.00009 2.04154 R3 2.48205 -0.00015 -0.00001 -0.00020 -0.00021 2.48184 R4 2.59150 -0.00013 -0.00033 0.00006 -0.00027 2.59122 R5 2.03928 0.00001 0.00008 -0.00005 0.00002 2.03931 R6 2.59757 0.00012 0.00003 0.00024 0.00027 2.59784 R7 2.60875 0.00001 -0.00004 0.00005 0.00001 2.60876 R8 2.03643 0.00002 0.00004 0.00001 0.00005 2.03648 R9 2.75846 0.00001 0.00032 -0.00018 0.00013 2.75859 R10 2.06607 -0.00002 -0.00006 0.00001 -0.00005 2.06602 R11 2.06422 -0.00002 -0.00020 0.00006 -0.00013 2.06409 R12 2.89063 0.00002 0.00010 0.00005 0.00015 2.89077 R13 2.06400 -0.00002 -0.00011 0.00004 -0.00007 2.06393 R14 2.06615 -0.00003 -0.00008 -0.00002 -0.00010 2.06605 R15 2.06409 -0.00002 -0.00008 0.00001 -0.00007 2.06402 A1 2.12478 0.00000 0.00003 -0.00004 -0.00001 2.12478 A2 1.96204 0.00000 -0.00006 0.00010 0.00004 1.96208 A3 2.19633 0.00000 0.00003 -0.00006 -0.00003 2.19630 A4 2.23278 0.00008 -0.00003 0.00032 0.00030 2.23307 A5 1.93006 -0.00005 -0.00013 0.00005 -0.00009 1.92998 A6 2.12032 -0.00003 0.00016 -0.00037 -0.00021 2.12011 A7 1.84452 0.00001 0.00014 -0.00009 0.00005 1.84457 A8 2.31066 -0.00003 -0.00020 -0.00005 -0.00025 2.31041 A9 2.12796 0.00002 0.00006 0.00014 0.00020 2.12816 A10 1.85438 0.00001 -0.00001 0.00002 0.00001 1.85439 A11 2.21341 -0.00002 -0.00010 -0.00001 -0.00010 2.21331 A12 2.21419 0.00001 0.00019 0.00000 0.00019 2.21438 A13 1.83377 0.00002 0.00006 -0.00008 -0.00001 1.83375 A14 1.88861 0.00000 0.00038 -0.00016 0.00022 1.88883 A15 1.87068 0.00000 -0.00044 0.00001 -0.00043 1.87026 A16 1.97626 -0.00002 -0.00026 -0.00006 -0.00033 1.97593 A17 1.86627 0.00000 0.00044 -0.00003 0.00041 1.86668 A18 1.93028 0.00001 0.00014 0.00004 0.00017 1.93045 A19 1.92741 0.00001 -0.00023 0.00020 -0.00003 1.92738 A20 1.93963 -0.00001 -0.00020 0.00020 0.00001 1.93964 A21 1.92226 0.00000 0.00011 -0.00013 -0.00002 1.92223 A22 1.93411 -0.00003 -0.00041 0.00002 -0.00038 1.93373 A23 1.88770 0.00001 0.00008 -0.00007 0.00001 1.88771 A24 1.88694 0.00002 0.00016 0.00000 0.00017 1.88711 A25 1.89172 0.00001 0.00027 -0.00003 0.00024 1.89196 D1 -3.13843 0.00000 -0.00002 -0.00007 -0.00009 -3.13852 D2 0.05316 0.00000 -0.00178 -0.00031 -0.00209 0.05107 D3 -0.00555 0.00000 0.00025 -0.00001 0.00024 -0.00531 D4 -3.09714 -0.00001 -0.00152 -0.00024 -0.00176 -3.09890 D5 0.00378 0.00001 -0.00017 -0.00002 -0.00019 0.00359 D6 3.13624 0.00000 0.00011 0.00004 0.00015 3.13639 D7 3.13067 0.00000 0.00023 0.00007 0.00030 3.13097 D8 -0.00061 0.00000 0.00013 0.00015 0.00028 -0.00032 D9 -0.00275 0.00001 0.00012 -0.00005 0.00007 -0.00268 D10 -3.13404 0.00000 0.00003 0.00003 0.00006 -3.13398 D11 -0.00053 -0.00001 0.00002 0.00005 0.00007 -0.00046 D12 -3.13457 0.00000 -0.00007 -0.00007 -0.00014 -3.13472 D13 0.00482 0.00000 -0.00022 0.00004 -0.00018 0.00464 D14 3.09638 0.00000 0.00154 0.00027 0.00181 3.09819 D15 3.13744 0.00000 -0.00013 -0.00004 -0.00017 3.13727 D16 -0.05419 0.00000 0.00162 0.00020 0.00182 -0.05236 D17 -2.39531 0.00001 0.00820 0.00195 0.01015 -2.38516 D18 -0.38822 0.00002 0.00868 0.00184 0.01052 -0.37769 D19 1.74163 0.00001 0.00792 0.00206 0.00998 1.75161 D20 0.80630 0.00001 0.00609 0.00167 0.00775 0.81406 D21 2.81339 0.00001 0.00657 0.00156 0.00813 2.82152 D22 -1.33995 0.00001 0.00581 0.00178 0.00759 -1.33236 D23 1.05950 0.00000 0.00076 -0.00024 0.00051 1.06002 D24 -3.13208 0.00000 0.00080 -0.00029 0.00051 -3.13156 D25 -1.03900 0.00000 0.00095 -0.00040 0.00055 -1.03845 D26 -1.06353 0.00001 0.00034 -0.00002 0.00033 -1.06321 D27 1.02807 0.00001 0.00039 -0.00006 0.00033 1.02840 D28 3.12115 0.00001 0.00054 -0.00017 0.00037 3.12151 D29 -3.12585 -0.00001 -0.00015 -0.00013 -0.00028 -3.12613 D30 -1.03424 -0.00001 -0.00010 -0.00018 -0.00028 -1.03452 D31 1.05883 -0.00001 0.00005 -0.00029 -0.00024 1.05860 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.016458 0.001800 NO RMS Displacement 0.004905 0.001200 NO Predicted change in Energy=-4.297549D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730800 -1.099908 -0.035790 2 6 0 1.885481 0.684071 0.157697 3 6 0 0.617170 1.091347 -0.167493 4 7 0 -0.125059 -0.065587 -0.295443 5 1 0 0.405083 -2.129401 -0.070147 6 1 0 2.755577 1.298307 0.331544 7 1 0 0.185042 2.066074 -0.324088 8 7 0 1.947203 -0.686941 0.237462 9 6 0 -1.552627 -0.163008 -0.584445 10 1 0 -1.780020 0.510492 -1.415091 11 1 0 -1.741280 -1.179252 -0.937590 12 6 0 -2.435443 0.154993 0.623691 13 1 0 -2.267197 1.174730 0.976812 14 1 0 -3.490674 0.057259 0.354888 15 1 0 -2.224963 -0.529276 1.448581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.133848 0.000000 3 C 2.198148 1.371217 0.000000 4 N 1.367382 2.193079 1.380497 0.000000 5 H 1.080337 3.187337 3.229191 2.142694 0.000000 6 H 3.160078 1.079155 2.205596 3.248290 4.175566 7 H 3.225586 2.243556 1.077659 2.154289 4.208909 8 N 1.313334 1.374717 2.257274 2.228080 2.133881 9 C 2.528407 3.617860 2.540724 1.459782 2.822026 10 H 3.286346 3.992455 2.764130 2.079513 3.681384 11 H 2.632625 4.221969 3.363177 2.065132 2.502422 12 C 3.469118 4.378065 3.289555 2.496264 3.710587 13 H 3.897091 4.261036 3.104184 2.783123 4.376583 14 H 4.394599 5.416163 4.268091 3.430070 4.487656 15 H 3.356414 4.475974 3.649087 2.768795 3.432795 6 7 8 9 10 6 H 0.000000 7 H 2.761697 0.000000 8 N 2.145583 3.316571 0.000000 9 C 4.640593 2.838325 3.633022 0.000000 10 H 4.923721 2.733421 4.249349 1.093290 0.000000 11 H 5.288735 3.823511 3.902310 1.092269 1.756343 12 C 5.323458 3.378972 4.479465 1.529732 2.170850 13 H 5.065560 2.915529 4.666221 2.176620 2.529774 14 H 6.368390 4.243493 5.489820 2.164922 2.502915 15 H 5.421588 3.960596 4.347256 2.172414 3.078914 11 12 13 14 15 11 H 0.000000 12 C 2.167873 0.000000 13 H 3.079408 1.092183 0.000000 14 H 2.501967 1.093307 1.769866 0.000000 15 H 2.519967 1.092232 1.768611 1.772629 0.000000 Stoichiometry C5H8N2 Framework group C1[X(C5H8N2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735361 -1.096637 0.000811 2 6 0 1.879474 0.698126 0.152923 3 6 0 0.611320 1.089543 -0.191771 4 7 0 -0.124039 -0.074418 -0.292844 5 1 0 0.415204 -2.128412 -0.007430 6 1 0 2.745184 1.321542 0.315629 7 1 0 0.175241 2.057283 -0.377951 8 7 0 1.947728 -0.669833 0.270717 9 6 0 -1.549085 -0.187361 -0.588566 10 1 0 -1.774293 0.461879 -1.438891 11 1 0 -1.730081 -1.213902 -0.914920 12 6 0 -2.441733 0.158931 0.604473 13 1 0 -2.281161 1.188854 0.930571 14 1 0 -3.494592 0.048220 0.331431 15 1 0 -2.233343 -0.501322 1.449227 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8960442 1.9384321 1.6930258 Standard basis: 6-311G(d,p) (5D, 7F) There are 174 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. 174 basis functions, 288 primitive gaussians, 181 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.4030113037 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) 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) 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=138914817. SCF Done: E(RB3LYP) = -304.923634303 A.U. after 8 cycles Convg = 0.6233D-08 -V/T = 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084010 0.000038981 0.000026067 2 6 -0.000015701 0.000114728 0.000007972 3 6 0.000004779 -0.000029222 0.000005041 4 7 -0.000045266 -0.000022699 -0.000015691 5 1 -0.000006984 -0.000007634 -0.000003211 6 1 0.000011562 -0.000026287 0.000012961 7 1 0.000005474 0.000002647 -0.000000476 8 7 -0.000045141 -0.000066700 -0.000021258 9 6 0.000030250 0.000022270 0.000033786 10 1 -0.000012969 -0.000003601 -0.000012855 11 1 -0.000003652 -0.000001280 -0.000006449 12 6 0.000007921 -0.000010241 -0.000022873 13 1 -0.000005078 -0.000003395 -0.000001967 14 1 -0.000004417 -0.000003678 -0.000001857 15 1 -0.000004788 -0.000003889 0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114728 RMS 0.000029170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055609 RMS 0.000012493 Search for a local minimum. Step number 8 out of a maximum of 50 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 1 2 3 4 5 6 7 8 DE= -3.61D-07 DEPred=-4.30D-07 R= 8.41D-01 Trust test= 8.41D-01 RLast= 2.27D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00231 0.01275 0.01897 0.02075 Eigenvalues --- 0.02168 0.02240 0.04052 0.05067 0.05445 Eigenvalues --- 0.05537 0.06270 0.09730 0.12909 0.14104 Eigenvalues --- 0.15973 0.16025 0.16045 0.16050 0.16650 Eigenvalues --- 0.21637 0.22848 0.24912 0.27849 0.30934 Eigenvalues --- 0.34074 0.34235 0.34347 0.34364 0.34410 Eigenvalues --- 0.34918 0.36511 0.36554 0.36849 0.39749 Eigenvalues --- 0.43107 0.49552 0.53672 0.58641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.04598666D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14089 -0.16740 -0.05510 0.05028 0.03134 Iteration 1 RMS(Cart)= 0.00058970 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58398 0.00001 -0.00004 0.00004 0.00001 2.58398 R2 2.04154 0.00001 0.00004 0.00000 0.00003 2.04157 R3 2.48184 -0.00006 -0.00008 -0.00003 -0.00011 2.48173 R4 2.59122 -0.00001 -0.00007 0.00003 -0.00005 2.59118 R5 2.03931 -0.00001 0.00000 -0.00002 -0.00001 2.03929 R6 2.59784 0.00005 0.00010 0.00004 0.00013 2.59797 R7 2.60876 0.00001 0.00001 0.00002 0.00003 2.60879 R8 2.03648 0.00000 0.00002 -0.00002 0.00000 2.03648 R9 2.75859 -0.00001 0.00003 -0.00004 -0.00001 2.75858 R10 2.06602 0.00001 -0.00002 0.00005 0.00002 2.06604 R11 2.06409 0.00000 -0.00003 0.00002 0.00000 2.06409 R12 2.89077 -0.00001 0.00003 -0.00006 -0.00003 2.89075 R13 2.06393 0.00000 -0.00002 0.00001 -0.00001 2.06392 R14 2.06605 0.00000 -0.00002 0.00003 0.00001 2.06606 R15 2.06402 0.00000 -0.00002 0.00002 0.00000 2.06402 A1 2.12478 -0.00002 -0.00001 -0.00007 -0.00008 2.12469 A2 1.96208 0.00002 0.00002 0.00004 0.00006 1.96214 A3 2.19630 0.00000 -0.00001 0.00003 0.00002 2.19632 A4 2.23307 0.00004 0.00014 0.00014 0.00028 2.23335 A5 1.92998 -0.00002 -0.00004 -0.00004 -0.00009 1.92989 A6 2.12011 -0.00002 -0.00010 -0.00009 -0.00019 2.11992 A7 1.84457 0.00001 0.00003 0.00006 0.00008 1.84465 A8 2.31041 -0.00001 -0.00006 -0.00005 -0.00010 2.31031 A9 2.12816 0.00000 0.00003 -0.00001 0.00002 2.12818 A10 1.85439 -0.00001 -0.00001 -0.00006 -0.00007 1.85431 A11 2.21331 0.00001 -0.00001 0.00005 0.00005 2.21336 A12 2.21438 0.00000 0.00002 0.00001 0.00003 2.21441 A13 1.83375 0.00001 0.00001 0.00001 0.00001 1.83377 A14 1.88883 0.00001 0.00001 0.00013 0.00014 1.88897 A15 1.87026 0.00000 -0.00004 -0.00001 -0.00005 1.87021 A16 1.97593 0.00001 -0.00005 0.00011 0.00006 1.97599 A17 1.86668 0.00000 0.00006 -0.00012 -0.00006 1.86662 A18 1.93045 -0.00001 0.00002 -0.00004 -0.00001 1.93044 A19 1.92738 -0.00001 0.00001 -0.00008 -0.00008 1.92731 A20 1.93964 0.00000 -0.00003 0.00003 -0.00001 1.93963 A21 1.92223 0.00000 0.00001 0.00001 0.00002 1.92225 A22 1.93373 0.00001 -0.00006 0.00007 0.00000 1.93373 A23 1.88771 0.00000 0.00002 -0.00004 -0.00003 1.88769 A24 1.88711 0.00000 0.00004 -0.00003 0.00001 1.88712 A25 1.89196 0.00000 0.00004 -0.00004 0.00000 1.89196 D1 -3.13852 0.00000 0.00001 0.00003 0.00004 -3.13849 D2 0.05107 0.00000 -0.00010 -0.00003 -0.00013 0.05095 D3 -0.00531 0.00000 -0.00003 0.00009 0.00006 -0.00525 D4 -3.09890 0.00000 -0.00013 0.00003 -0.00010 -3.09900 D5 0.00359 0.00001 0.00007 -0.00005 0.00002 0.00360 D6 3.13639 0.00000 0.00003 0.00001 0.00004 3.13643 D7 3.13097 0.00000 0.00003 0.00004 0.00007 3.13105 D8 -0.00032 0.00000 0.00002 0.00005 0.00006 -0.00026 D9 -0.00268 0.00001 0.00007 0.00006 0.00013 -0.00255 D10 -3.13398 0.00000 0.00006 0.00006 0.00012 -3.13386 D11 -0.00046 -0.00001 -0.00009 0.00000 -0.00009 -0.00055 D12 -3.13472 0.00000 -0.00005 0.00001 -0.00004 -3.13476 D13 0.00464 0.00000 -0.00002 -0.00009 -0.00011 0.00453 D14 3.09819 0.00000 0.00008 -0.00003 0.00005 3.09824 D15 3.13727 0.00000 -0.00002 -0.00009 -0.00011 3.13716 D16 -0.05236 0.00000 0.00008 -0.00003 0.00006 -0.05231 D17 -2.38516 0.00000 0.00065 0.00056 0.00121 -2.38395 D18 -0.37769 0.00000 0.00070 0.00048 0.00118 -0.37651 D19 1.75161 0.00000 0.00065 0.00044 0.00109 1.75270 D20 0.81406 0.00000 0.00053 0.00049 0.00102 0.81507 D21 2.82152 0.00000 0.00058 0.00041 0.00099 2.82251 D22 -1.33236 0.00000 0.00053 0.00037 0.00089 -1.33146 D23 1.06002 0.00000 0.00002 0.00020 0.00021 1.06023 D24 -3.13156 0.00000 0.00002 0.00017 0.00019 -3.13137 D25 -1.03845 0.00000 0.00003 0.00017 0.00020 -1.03824 D26 -1.06321 -0.00001 0.00002 -0.00002 0.00000 -1.06321 D27 1.02840 -0.00001 0.00003 -0.00005 -0.00002 1.02838 D28 3.12151 -0.00001 0.00004 -0.00005 -0.00001 3.12150 D29 -3.12613 0.00001 -0.00007 0.00020 0.00013 -3.12599 D30 -1.03452 0.00000 -0.00006 0.00017 0.00011 -1.03441 D31 1.05860 0.00000 -0.00006 0.00018 0.00012 1.05872 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001883 0.001800 NO RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-2.568814D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731059 -1.099981 -0.036346 2 6 0 1.885447 0.684140 0.157853 3 6 0 0.617038 1.091270 -0.167037 4 7 0 -0.125068 -0.065720 -0.295368 5 1 0 0.405469 -2.129516 -0.071143 6 1 0 2.755579 1.298242 0.331946 7 1 0 0.184788 2.066011 -0.323188 8 7 0 1.947387 -0.686975 0.236909 9 6 0 -1.552634 -0.163254 -0.584310 10 1 0 -1.780143 0.509699 -1.415385 11 1 0 -1.741278 -1.179713 -0.936834 12 6 0 -2.435497 0.155369 0.623608 13 1 0 -2.267412 1.175352 0.976078 14 1 0 -3.490720 0.057323 0.354874 15 1 0 -2.224923 -0.528349 1.448932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.133873 0.000000 3 C 2.198104 1.371193 0.000000 4 N 1.367385 2.193142 1.380513 0.000000 5 H 1.080353 3.187387 3.229151 2.142662 0.000000 6 H 3.160030 1.079147 2.205715 3.248390 4.175527 7 H 3.225553 2.243481 1.077656 2.154312 4.208880 8 N 1.313276 1.374788 2.257245 2.228081 2.133854 9 C 2.528434 3.617912 2.540753 1.459776 2.822002 10 H 3.286177 3.992751 2.764611 2.079620 3.680943 11 H 2.632430 4.222016 3.363272 2.065089 2.502013 12 C 3.469658 4.378023 3.289225 2.496293 3.711397 13 H 3.897817 4.261106 3.103842 2.783249 4.377570 14 H 4.394977 5.416169 4.267916 3.430097 4.488212 15 H 3.357179 4.475730 3.648460 2.768754 3.434141 6 7 8 9 10 6 H 0.000000 7 H 2.761817 0.000000 8 N 2.145528 3.316533 0.000000 9 C 4.640710 2.838387 3.633020 0.000000 10 H 4.924199 2.734220 4.249304 1.093304 0.000000 11 H 5.288835 3.823743 3.902142 1.092268 1.756312 12 C 5.323391 3.378294 4.479816 1.529717 2.170837 13 H 5.065614 2.914559 4.666816 2.176599 2.529748 14 H 6.368410 4.243106 5.490073 2.164924 2.502905 15 H 5.421208 3.959523 4.347682 2.172404 3.078910 11 12 13 14 15 11 H 0.000000 12 C 2.167802 0.000000 13 H 3.079348 1.092178 0.000000 14 H 2.501862 1.093310 1.769849 0.000000 15 H 2.519935 1.092232 1.768614 1.772630 0.000000 Stoichiometry C5H8N2 Framework group C1[X(C5H8N2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735712 -1.096633 0.001199 2 6 0 1.879338 0.698526 0.152643 3 6 0 0.611058 1.089403 -0.192107 4 7 0 -0.124052 -0.074777 -0.292667 5 1 0 0.415790 -2.128501 -0.006677 6 1 0 2.745013 1.322032 0.315141 7 1 0 0.174765 2.056978 -0.378625 8 7 0 1.947949 -0.669454 0.270817 9 6 0 -1.549073 -0.188209 -0.588293 10 1 0 -1.774423 0.459776 -1.439554 11 1 0 -1.729946 -1.215223 -0.913216 12 6 0 -2.441853 0.159550 0.604201 13 1 0 -2.281556 1.189974 0.928831 14 1 0 -3.494679 0.048207 0.331282 15 1 0 -2.233341 -0.499451 1.449904 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8965150 1.9383859 1.6929015 Standard basis: 6-311G(d,p) (5D, 7F) There are 174 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. 174 basis functions, 288 primitive gaussians, 181 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.4015891835 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) 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) 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=138914817. SCF Done: E(RB3LYP) = -304.923634315 A.U. after 7 cycles Convg = 0.3390D-08 -V/T = 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037186 -0.000001357 0.000019185 2 6 -0.000008951 0.000032799 -0.000000907 3 6 -0.000007984 0.000004180 0.000010637 4 7 -0.000022557 0.000004377 -0.000019600 5 1 -0.000000650 -0.000000568 -0.000001907 6 1 0.000000646 -0.000006431 0.000007398 7 1 -0.000001135 0.000003512 0.000001424 8 7 -0.000012609 -0.000024869 -0.000004687 9 6 0.000020016 0.000006302 0.000019490 10 1 -0.000002233 -0.000000486 -0.000006460 11 1 -0.000000098 -0.000004085 -0.000008610 12 6 0.000009174 -0.000004997 -0.000014581 13 1 -0.000005453 -0.000000862 0.000002518 14 1 -0.000001304 -0.000004136 -0.000004403 15 1 -0.000004047 -0.000003378 0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037186 RMS 0.000011846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022423 RMS 0.000005542 Search for a local minimum. Step number 9 out of a maximum of 50 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 1 2 3 4 5 6 7 8 9 DE= -1.21D-08 DEPred=-2.57D-08 R= 4.73D-01 Trust test= 4.73D-01 RLast= 2.72D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.00231 0.01254 0.01979 0.02086 Eigenvalues --- 0.02177 0.02235 0.04107 0.05023 0.05455 Eigenvalues --- 0.05542 0.06214 0.09780 0.12143 0.12923 Eigenvalues --- 0.15622 0.15973 0.16036 0.16068 0.16168 Eigenvalues --- 0.21651 0.23781 0.24921 0.27805 0.30568 Eigenvalues --- 0.34155 0.34239 0.34345 0.34365 0.34561 Eigenvalues --- 0.35222 0.36231 0.36587 0.37040 0.38492 Eigenvalues --- 0.43428 0.47150 0.55363 0.56332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.35664196D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19482 -0.06768 -0.32701 0.20169 -0.00182 Iteration 1 RMS(Cart)= 0.00015248 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58398 0.00002 0.00001 0.00003 0.00004 2.58403 R2 2.04157 0.00000 0.00002 0.00000 0.00001 2.04159 R3 2.48173 -0.00002 -0.00006 -0.00001 -0.00007 2.48167 R4 2.59118 0.00000 -0.00001 -0.00001 -0.00002 2.59116 R5 2.03929 0.00000 -0.00001 0.00000 -0.00001 2.03928 R6 2.59797 0.00002 0.00007 0.00001 0.00008 2.59805 R7 2.60879 0.00000 0.00001 0.00000 0.00001 2.60880 R8 2.03648 0.00000 0.00000 0.00000 0.00000 2.03648 R9 2.75858 -0.00002 -0.00003 -0.00002 -0.00006 2.75852 R10 2.06604 0.00000 0.00000 0.00002 0.00002 2.06606 R11 2.06409 0.00001 0.00001 0.00001 0.00002 2.06410 R12 2.89075 -0.00001 0.00000 -0.00003 -0.00003 2.89072 R13 2.06392 0.00000 0.00000 0.00000 0.00001 2.06392 R14 2.06606 0.00000 0.00000 0.00001 0.00000 2.06606 R15 2.06402 0.00000 0.00000 0.00000 0.00001 2.06403 A1 2.12469 0.00000 -0.00002 -0.00002 -0.00004 2.12465 A2 1.96214 0.00000 0.00002 -0.00001 0.00001 1.96215 A3 2.19632 0.00000 0.00000 0.00003 0.00003 2.19635 A4 2.23335 0.00001 0.00012 0.00000 0.00012 2.23348 A5 1.92989 0.00000 -0.00002 0.00001 -0.00001 1.92988 A6 2.11992 -0.00001 -0.00010 -0.00001 -0.00011 2.11980 A7 1.84465 -0.00001 0.00001 -0.00001 0.00000 1.84466 A8 2.31031 0.00000 -0.00003 0.00000 -0.00003 2.31028 A9 2.12818 0.00000 0.00002 0.00000 0.00002 2.12820 A10 1.85431 0.00000 -0.00001 0.00000 -0.00001 1.85431 A11 2.21336 0.00000 0.00001 0.00001 0.00002 2.21338 A12 2.21441 0.00000 0.00000 -0.00001 -0.00002 2.21440 A13 1.83377 0.00000 0.00000 0.00000 0.00000 1.83377 A14 1.88897 0.00000 -0.00001 0.00006 0.00005 1.88902 A15 1.87021 0.00000 0.00001 0.00000 0.00001 1.87021 A16 1.97599 0.00000 0.00001 0.00003 0.00004 1.97603 A17 1.86662 0.00000 -0.00002 -0.00004 -0.00006 1.86656 A18 1.93044 0.00000 0.00000 -0.00002 -0.00002 1.93042 A19 1.92731 0.00000 0.00002 -0.00003 -0.00001 1.92729 A20 1.93963 0.00001 0.00002 0.00002 0.00004 1.93967 A21 1.92225 0.00000 -0.00001 0.00000 -0.00002 1.92224 A22 1.93373 0.00000 0.00001 0.00003 0.00004 1.93377 A23 1.88769 0.00000 -0.00001 -0.00001 -0.00003 1.88766 A24 1.88712 0.00000 0.00000 -0.00002 -0.00001 1.88711 A25 1.89196 0.00000 -0.00001 -0.00001 -0.00002 1.89194 D1 -3.13849 0.00000 0.00000 -0.00007 -0.00007 -3.13856 D2 0.05095 0.00000 0.00003 0.00003 0.00006 0.05101 D3 -0.00525 0.00000 0.00000 -0.00020 -0.00020 -0.00545 D4 -3.09900 0.00000 0.00003 -0.00009 -0.00007 -3.09906 D5 0.00360 0.00000 0.00001 0.00011 0.00012 0.00373 D6 3.13643 0.00000 0.00001 -0.00002 -0.00001 3.13643 D7 3.13105 0.00000 0.00001 -0.00008 -0.00007 3.13098 D8 -0.00026 0.00000 0.00003 0.00006 0.00009 -0.00017 D9 -0.00255 0.00000 0.00001 -0.00013 -0.00012 -0.00267 D10 -3.13386 0.00000 0.00003 0.00001 0.00004 -3.13382 D11 -0.00055 0.00000 -0.00002 0.00002 0.00000 -0.00055 D12 -3.13476 0.00000 -0.00001 -0.00004 -0.00005 -3.13481 D13 0.00453 0.00000 -0.00001 0.00019 0.00018 0.00471 D14 3.09824 0.00000 -0.00004 0.00009 0.00005 3.09829 D15 3.13716 0.00000 -0.00002 0.00007 0.00005 3.13721 D16 -0.05231 0.00000 -0.00005 -0.00003 -0.00008 -0.05239 D17 -2.38395 0.00000 0.00008 0.00014 0.00021 -2.38373 D18 -0.37651 0.00000 0.00005 0.00012 0.00017 -0.37635 D19 1.75270 0.00000 0.00008 0.00010 0.00018 1.75288 D20 0.81507 0.00000 0.00011 0.00026 0.00037 0.81545 D21 2.82251 0.00000 0.00008 0.00024 0.00033 2.82284 D22 -1.33146 0.00000 0.00012 0.00022 0.00034 -1.33112 D23 1.06023 0.00000 -0.00003 0.00007 0.00004 1.06027 D24 -3.13137 0.00000 -0.00004 0.00006 0.00002 -3.13135 D25 -1.03824 0.00000 -0.00005 0.00006 0.00000 -1.03824 D26 -1.06321 0.00000 -0.00002 -0.00002 -0.00004 -1.06324 D27 1.02838 0.00000 -0.00003 -0.00003 -0.00006 1.02832 D28 3.12150 0.00000 -0.00004 -0.00003 -0.00007 3.12143 D29 -3.12599 0.00000 0.00000 0.00006 0.00006 -3.12593 D30 -1.03441 0.00000 -0.00001 0.00006 0.00005 -1.03436 D31 1.05872 0.00000 -0.00002 0.00006 0.00003 1.05875 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000608 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-6.505691D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3674 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3133 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3712 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0791 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3748 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3805 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0777 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4598 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0923 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5297 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0922 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0933 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0922 -DE/DX = 0.0 ! ! A1 A(4,1,5) 121.736 -DE/DX = 0.0 ! ! A2 A(4,1,8) 112.4223 -DE/DX = 0.0 ! ! A3 A(5,1,8) 125.8397 -DE/DX = 0.0 ! ! A4 A(3,2,6) 127.9616 -DE/DX = 0.0 ! ! A5 A(3,2,8) 110.5745 -DE/DX = 0.0 ! ! A6 A(6,2,8) 121.4623 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.6909 -DE/DX = 0.0 ! ! A8 A(2,3,7) 132.371 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.9356 -DE/DX = 0.0 ! ! A10 A(1,4,3) 106.2443 -DE/DX = 0.0 ! ! A11 A(1,4,9) 126.8161 -DE/DX = 0.0 ! ! A12 A(3,4,9) 126.8766 -DE/DX = 0.0 ! ! A13 A(1,8,2) 105.0672 -DE/DX = 0.0 ! ! A14 A(4,9,10) 108.2303 -DE/DX = 0.0 ! ! A15 A(4,9,11) 107.155 -DE/DX = 0.0 ! ! A16 A(4,9,12) 113.2157 -DE/DX = 0.0 ! ! A17 A(10,9,11) 106.9494 -DE/DX = 0.0 ! ! A18 A(10,9,12) 110.6058 -DE/DX = 0.0 ! ! A19 A(11,9,12) 110.4266 -DE/DX = 0.0 ! ! A20 A(9,12,13) 111.1329 -DE/DX = 0.0 ! ! A21 A(9,12,14) 110.1369 -DE/DX = 0.0 ! ! A22 A(9,12,15) 110.7946 -DE/DX = 0.0 ! ! A23 A(13,12,14) 108.1564 -DE/DX = 0.0 ! ! A24 A(13,12,15) 108.124 -DE/DX = 0.0 ! ! A25 A(14,12,15) 108.4014 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -179.8221 -DE/DX = 0.0 ! ! D2 D(5,1,4,9) 2.9191 -DE/DX = 0.0 ! ! D3 D(8,1,4,3) -0.3007 -DE/DX = 0.0 ! ! D4 D(8,1,4,9) -177.5595 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) 0.2065 -DE/DX = 0.0 ! ! D6 D(5,1,8,2) 179.7044 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 179.3958 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -0.0149 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) -0.1463 -DE/DX = 0.0 ! ! D10 D(8,2,3,7) -179.557 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) -0.0317 -DE/DX = 0.0 ! ! D12 D(6,2,8,1) -179.6084 -DE/DX = 0.0 ! ! D13 D(2,3,4,1) 0.2594 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 177.5161 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 179.7463 -DE/DX = 0.0 ! ! D16 D(7,3,4,9) -2.997 -DE/DX = 0.0 ! ! D17 D(1,4,9,10) -136.5902 -DE/DX = 0.0 ! ! D18 D(1,4,9,11) -21.5725 -DE/DX = 0.0 ! ! D19 D(1,4,9,12) 100.4224 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 46.7003 -DE/DX = 0.0 ! ! D21 D(3,4,9,11) 161.718 -DE/DX = 0.0 ! ! D22 D(3,4,9,12) -76.2872 -DE/DX = 0.0 ! ! D23 D(4,9,12,13) 60.7468 -DE/DX = 0.0 ! ! D24 D(4,9,12,14) -179.4144 -DE/DX = 0.0 ! ! D25 D(4,9,12,15) -59.487 -DE/DX = 0.0 ! ! D26 D(10,9,12,13) -60.9172 -DE/DX = 0.0 ! ! D27 D(10,9,12,14) 58.9216 -DE/DX = 0.0 ! ! D28 D(10,9,12,15) 178.849 -DE/DX = 0.0 ! ! D29 D(11,9,12,13) -179.1061 -DE/DX = 0.0 ! ! D30 D(11,9,12,14) -59.2672 -DE/DX = 0.0 ! ! D31 D(11,9,12,15) 60.6602 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731059 -1.099981 -0.036346 2 6 0 1.885447 0.684140 0.157853 3 6 0 0.617038 1.091270 -0.167037 4 7 0 -0.125068 -0.065720 -0.295368 5 1 0 0.405469 -2.129516 -0.071143 6 1 0 2.755579 1.298242 0.331946 7 1 0 0.184788 2.066011 -0.323188 8 7 0 1.947387 -0.686975 0.236909 9 6 0 -1.552634 -0.163254 -0.584310 10 1 0 -1.780143 0.509699 -1.415385 11 1 0 -1.741278 -1.179713 -0.936834 12 6 0 -2.435497 0.155369 0.623608 13 1 0 -2.267412 1.175352 0.976078 14 1 0 -3.490720 0.057323 0.354874 15 1 0 -2.224923 -0.528349 1.448932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.133873 0.000000 3 C 2.198104 1.371193 0.000000 4 N 1.367385 2.193142 1.380513 0.000000 5 H 1.080353 3.187387 3.229151 2.142662 0.000000 6 H 3.160030 1.079147 2.205715 3.248390 4.175527 7 H 3.225553 2.243481 1.077656 2.154312 4.208880 8 N 1.313276 1.374788 2.257245 2.228081 2.133854 9 C 2.528434 3.617912 2.540753 1.459776 2.822002 10 H 3.286177 3.992751 2.764611 2.079620 3.680943 11 H 2.632430 4.222016 3.363272 2.065089 2.502013 12 C 3.469658 4.378023 3.289225 2.496293 3.711397 13 H 3.897817 4.261106 3.103842 2.783249 4.377570 14 H 4.394977 5.416169 4.267916 3.430097 4.488212 15 H 3.357179 4.475730 3.648460 2.768754 3.434141 6 7 8 9 10 6 H 0.000000 7 H 2.761817 0.000000 8 N 2.145528 3.316533 0.000000 9 C 4.640710 2.838387 3.633020 0.000000 10 H 4.924199 2.734220 4.249304 1.093304 0.000000 11 H 5.288835 3.823743 3.902142 1.092268 1.756312 12 C 5.323391 3.378294 4.479816 1.529717 2.170837 13 H 5.065614 2.914559 4.666816 2.176599 2.529748 14 H 6.368410 4.243106 5.490073 2.164924 2.502905 15 H 5.421208 3.959523 4.347682 2.172404 3.078910 11 12 13 14 15 11 H 0.000000 12 C 2.167802 0.000000 13 H 3.079348 1.092178 0.000000 14 H 2.501862 1.093310 1.769849 0.000000 15 H 2.519935 1.092232 1.768614 1.772630 0.000000 Stoichiometry C5H8N2 Framework group C1[X(C5H8N2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735712 -1.096633 0.001199 2 6 0 1.879338 0.698526 0.152643 3 6 0 0.611058 1.089403 -0.192107 4 7 0 -0.124052 -0.074777 -0.292667 5 1 0 0.415790 -2.128501 -0.006677 6 1 0 2.745013 1.322032 0.315141 7 1 0 0.174765 2.056978 -0.378625 8 7 0 1.947949 -0.669454 0.270817 9 6 0 -1.549073 -0.188209 -0.588293 10 1 0 -1.774423 0.459776 -1.439554 11 1 0 -1.729946 -1.215223 -0.913216 12 6 0 -2.441853 0.159550 0.604201 13 1 0 -2.281556 1.189974 0.928831 14 1 0 -3.494679 0.048207 0.331282 15 1 0 -2.233341 -0.499451 1.449904 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8965150 1.9383859 1.6929015 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.36830 -14.28103 -10.23093 -10.21424 -10.19112 Alpha occ. eigenvalues -- -10.18141 -10.17533 -1.01633 -0.88675 -0.77621 Alpha occ. eigenvalues -- -0.73821 -0.66158 -0.59613 -0.57359 -0.53543 Alpha occ. eigenvalues -- -0.47727 -0.45849 -0.43476 -0.43197 -0.40661 Alpha occ. eigenvalues -- -0.39788 -0.38810 -0.37407 -0.26993 -0.26422 Alpha occ. eigenvalues -- -0.22886 Alpha virt. eigenvalues -- 0.01811 0.03409 0.06007 0.06371 0.07298 Alpha virt. eigenvalues -- 0.07989 0.10096 0.11355 0.11724 0.13343 Alpha virt. eigenvalues -- 0.14905 0.18434 0.21303 0.24153 0.24826 Alpha virt. eigenvalues -- 0.28029 0.28834 0.30528 0.31539 0.34704 Alpha virt. eigenvalues -- 0.36276 0.38355 0.40547 0.43161 0.45557 Alpha virt. eigenvalues -- 0.47794 0.49347 0.50082 0.51475 0.54560 Alpha virt. eigenvalues -- 0.56054 0.56503 0.57333 0.57932 0.58943 Alpha virt. eigenvalues -- 0.61195 0.61979 0.63128 0.65913 0.67744 Alpha virt. eigenvalues -- 0.71141 0.72737 0.74498 0.75135 0.78372 Alpha virt. eigenvalues -- 0.78975 0.84248 0.91768 0.95196 0.98184 Alpha virt. eigenvalues -- 0.99454 1.05424 1.07017 1.16551 1.17769 Alpha virt. eigenvalues -- 1.20223 1.20898 1.24206 1.26262 1.29578 Alpha virt. eigenvalues -- 1.32975 1.37368 1.43547 1.44723 1.44794 Alpha virt. eigenvalues -- 1.49621 1.51488 1.53239 1.55145 1.55556 Alpha virt. eigenvalues -- 1.57036 1.61852 1.64170 1.66641 1.67221 Alpha virt. eigenvalues -- 1.68518 1.69821 1.72127 1.72817 1.77117 Alpha virt. eigenvalues -- 1.78244 1.82768 1.86263 1.94696 1.97122 Alpha virt. eigenvalues -- 1.99111 2.01639 2.06527 2.08764 2.12966 Alpha virt. eigenvalues -- 2.19112 2.20189 2.22968 2.23858 2.26554 Alpha virt. eigenvalues -- 2.31493 2.35704 2.40343 2.42491 2.43846 Alpha virt. eigenvalues -- 2.45759 2.48183 2.50183 2.52272 2.52810 Alpha virt. eigenvalues -- 2.55443 2.56424 2.58808 2.61525 2.63739 Alpha virt. eigenvalues -- 2.65843 2.67701 2.68163 2.70940 2.73331 Alpha virt. eigenvalues -- 2.75033 2.76421 2.84359 2.87686 2.94198 Alpha virt. eigenvalues -- 2.96889 3.08544 3.13065 3.22559 3.31240 Alpha virt. eigenvalues -- 3.55475 3.57128 3.58637 3.71824 3.76869 Alpha virt. eigenvalues -- 3.77953 3.78432 3.82341 3.84849 3.86058 Alpha virt. eigenvalues -- 4.07182 4.19602 4.39784 4.76236 4.98698 Alpha virt. eigenvalues -- 5.24923 23.74698 23.82021 23.90263 23.91022 Alpha virt. eigenvalues -- 24.15847 35.47538 35.66999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.769140 -0.179689 -0.131705 0.424756 0.412226 0.007921 2 C -0.179689 4.831144 0.570757 -0.069299 0.005843 0.420534 3 C -0.131705 0.570757 4.956841 0.402154 0.006012 -0.048963 4 N 0.424756 -0.069299 0.402154 6.547813 -0.040923 0.003749 5 H 0.412226 0.005843 0.006012 -0.040923 0.536188 -0.000400 6 H 0.007921 0.420534 -0.048963 0.003749 -0.000400 0.546107 7 H 0.006670 -0.027388 0.396950 -0.035503 -0.000293 -0.000272 8 N 0.579343 0.504402 -0.093965 -0.083748 -0.022303 -0.026637 9 C -0.043033 0.007175 -0.054260 0.270998 -0.003524 -0.000287 10 H 0.003397 0.000549 -0.005537 -0.027831 -0.000086 -0.000010 11 H -0.006030 -0.000355 0.006269 -0.027813 0.002997 0.000028 12 C -0.003812 -0.000096 -0.003401 -0.061786 -0.000147 0.000018 13 H -0.000760 -0.000024 0.004656 -0.002546 -0.000015 0.000018 14 H -0.000053 0.000003 0.000061 0.005888 -0.000023 -0.000001 15 H 0.003321 -0.000199 -0.001119 0.001847 0.000190 0.000000 7 8 9 10 11 12 1 C 0.006670 0.579343 -0.043033 0.003397 -0.006030 -0.003812 2 C -0.027388 0.504402 0.007175 0.000549 -0.000355 -0.000096 3 C 0.396950 -0.093965 -0.054260 -0.005537 0.006269 -0.003401 4 N -0.035503 -0.083748 0.270998 -0.027831 -0.027813 -0.061786 5 H -0.000293 -0.022303 -0.003524 -0.000086 0.002997 -0.000147 6 H -0.000272 -0.026637 -0.000287 -0.000010 0.000028 0.000018 7 H 0.552652 0.005837 0.000637 0.000365 0.000059 -0.000855 8 N 0.005837 6.436729 0.006610 -0.000588 0.000476 -0.000365 9 C 0.000637 0.006610 4.837563 0.405988 0.408218 0.361449 10 H 0.000365 -0.000588 0.405988 0.574680 -0.032820 -0.047220 11 H 0.000059 0.000476 0.408218 -0.032820 0.568505 -0.039076 12 C -0.000855 -0.000365 0.361449 -0.047220 -0.039076 4.878679 13 H 0.000713 0.000026 -0.032072 -0.007135 0.007837 0.403545 14 H -0.000054 0.000007 -0.030545 -0.001913 -0.003688 0.391425 15 H -0.000031 -0.000241 -0.033302 0.008595 -0.007108 0.398646 13 14 15 1 C -0.000760 -0.000053 0.003321 2 C -0.000024 0.000003 -0.000199 3 C 0.004656 0.000061 -0.001119 4 N -0.002546 0.005888 0.001847 5 H -0.000015 -0.000023 0.000190 6 H 0.000018 -0.000001 0.000000 7 H 0.000713 -0.000054 -0.000031 8 N 0.000026 0.000007 -0.000241 9 C -0.032072 -0.030545 -0.033302 10 H -0.007135 -0.001913 0.008595 11 H 0.007837 -0.003688 -0.007108 12 C 0.403545 0.391425 0.398646 13 H 0.565291 -0.026272 -0.028470 14 H -0.026272 0.577122 -0.024189 15 H -0.028470 -0.024189 0.562780 Mulliken atomic charges: 1 1 C 0.158308 2 C -0.063358 3 C -0.004752 4 N -0.307755 5 H 0.104259 6 H 0.098195 7 H 0.100512 8 N -0.305583 9 C -0.101614 10 H 0.129567 11 H 0.122502 12 C -0.277005 13 H 0.115209 14 H 0.112234 15 H 0.119282 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.262567 2 C 0.034837 3 C 0.095760 4 N -0.307755 8 N -0.305583 9 C 0.150455 12 C 0.069719 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 761.7156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9655 Y= 0.8666 Z= -0.8550 Tot= 4.1482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.5172 YY= -39.2855 ZZ= -44.2017 XY= 4.1271 XZ= 0.1734 YZ= 0.3494 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5158 YY= 3.7160 ZZ= -1.2002 XY= 4.1271 XZ= 0.1734 YZ= 0.3494 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.8231 YYY= -1.3274 ZZZ= -1.1960 XYY= -2.7314 XXY= 11.2318 XXZ= -2.8648 XZZ= -4.2623 YZZ= -0.7464 YYZ= -1.7094 XYZ= 2.0154 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -741.1095 YYYY= -187.4802 ZZZZ= -103.9628 XXXY= 35.6046 XXXZ= 3.3945 YYYX= 3.2846 YYYZ= -0.3437 ZZZX= 1.6799 ZZZY= -1.0729 XXYY= -160.9024 XXZZ= -143.7736 YYZZ= -54.3894 XXYZ= 5.9015 YYXZ= 0.7096 ZZXY= -0.2362 N-N= 2.934015891835D+02 E-N=-1.295585729107D+03 KE= 3.036675463704D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-311G(d,p)\C5H8N2\SCAN-USER-1\02-Dec- 2011\0\\# opt=maxcycle=50 b3lyp/6-311g(d,p) geom=connectivity\\1a opti misation 6-311G\\0,1\C,0.7310594843,-1.0999806726,-0.0363462302\C,1.88 54472161,0.6841403597,0.1578525869\C,0.6170378417,1.0912698538,-0.1670 368226\N,-0.1250681399,-0.0657197495,-0.2953680329\H,0.4054690408,-2.1 295160089,-0.0711430114\H,2.7555785491,1.2982423027,0.3319455996\H,0.1 847881892,2.0660109983,-0.3231878716\N,1.9473870557,-0.6869745142,0.23 69085293\C,-1.5526343537,-0.1632538684,-0.5843097112\H,-1.7801431767,0 .5096990556,-1.4153853265\H,-1.7412776054,-1.1797126848,-0.9368344171\ C,-2.435497058,0.1553690854,0.6236084736\H,-2.2674124912,1.1753524415, 0.9760780599\H,-3.4907196027,0.0573234827,0.3548736792\H,-2.2249229494 ,-0.5283490813,1.4489324948\\Version=EM64L-G09RevB.01\State=1-A\HF=-30 4.9236343\RMSD=3.390e-09\RMSF=1.185e-05\Dipole=-1.5604881,0.3585172,-0 .3159425\Quadrupole=-1.8350165,2.712786,-0.8777695,3.090079,0.224033,0 .3402551\PG=C01 [X(C5H8N2)]\\@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 18 minutes 8.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 2 18:58:54 2011.