Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/125038/Gau-11066.inp" -scrdir="/scratch/webmo-13362/125038/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11067. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- Triplet imidazolin-2-ylidene ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 N C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 4 B6 5 A5 1 D4 0 H 3 B7 4 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.41183 B2 1.41183 B3 1.39936 B4 1.39936 B5 1.0765 B6 1.0765 B7 1.04789 B8 1.04789 A1 106.76383 A2 107.27676 A3 107.27676 A4 121.60637 A5 129.09349 A6 124.12269 A7 123.24538 D1 5.48449 D2 -5.48449 D3 179.86368 D4 176.0525 D5 -158.18773 D6 -160.48606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4118 estimate D2E/DX2 ! ! R2 R(1,5) 1.3994 estimate D2E/DX2 ! ! R3 R(1,9) 1.0479 estimate D2E/DX2 ! ! R4 R(2,3) 1.4118 estimate D2E/DX2 ! ! R5 R(3,4) 1.3994 estimate D2E/DX2 ! ! R6 R(3,8) 1.0479 estimate D2E/DX2 ! ! R7 R(4,5) 1.3467 estimate D2E/DX2 ! ! R8 R(4,7) 1.0765 estimate D2E/DX2 ! ! R9 R(5,6) 1.0765 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.2768 estimate D2E/DX2 ! ! A2 A(2,1,9) 123.2454 estimate D2E/DX2 ! ! A3 A(5,1,9) 124.1227 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.7638 estimate D2E/DX2 ! ! A5 A(2,3,4) 107.2768 estimate D2E/DX2 ! ! A6 A(2,3,8) 123.2454 estimate D2E/DX2 ! ! A7 A(4,3,8) 124.1227 estimate D2E/DX2 ! ! A8 A(3,4,5) 109.1831 estimate D2E/DX2 ! ! A9 A(3,4,7) 121.6064 estimate D2E/DX2 ! ! A10 A(5,4,7) 129.0935 estimate D2E/DX2 ! ! A11 A(1,5,4) 109.1831 estimate D2E/DX2 ! ! A12 A(1,5,6) 121.6064 estimate D2E/DX2 ! ! A13 A(4,5,6) 129.0935 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -5.4845 estimate D2E/DX2 ! ! D2 D(9,1,2,3) -160.4861 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 3.4605 estimate D2E/DX2 ! ! D4 D(2,1,5,6) 179.8637 estimate D2E/DX2 ! ! D5 D(9,1,5,4) 158.1877 estimate D2E/DX2 ! ! D6 D(9,1,5,6) -25.4091 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 5.4845 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 160.4861 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -3.4605 estimate D2E/DX2 ! ! D10 D(2,3,4,7) -179.8637 estimate D2E/DX2 ! ! D11 D(8,3,4,5) -158.1877 estimate D2E/DX2 ! ! D12 D(8,3,4,7) 25.4091 estimate D2E/DX2 ! ! D13 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) -176.0525 estimate D2E/DX2 ! ! D15 D(7,4,5,1) 176.0525 estimate D2E/DX2 ! ! D16 D(7,4,5,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.411831 3 7 0 1.351831 0.000000 1.819042 4 6 0 2.133402 0.127711 0.665330 5 6 0 1.330108 0.127711 -0.415593 6 1 0 1.595531 0.151005 -1.458599 7 1 0 3.208637 0.151005 0.712018 8 1 0 1.663642 0.292742 2.775671 9 1 0 -0.826039 0.292742 -0.574478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.411831 0.000000 3 N 2.266354 1.411831 0.000000 4 C 2.238387 2.263841 1.399362 0.000000 5 C 1.399362 2.263841 2.238387 1.346728 0.000000 6 H 2.167033 3.287536 3.290156 2.191101 1.076501 7 H 3.290156 3.287536 2.167033 1.076501 2.191101 8 H 3.249270 2.171051 1.047885 2.168282 3.212888 9 H 1.047885 2.171051 3.249270 3.212888 2.168282 6 7 8 9 6 H 0.000000 7 H 2.704384 0.000000 8 H 4.237189 2.581814 0.000000 9 H 2.581814 4.237189 4.173968 0.000000 Stoichiometry C3H4N2(3) Framework group CS[SG(C),X(C2H4N2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.028274 -0.404446 1.133177 2 6 0 0.053100 -1.242631 0.000000 3 7 0 -0.028274 -0.404446 -1.133177 4 6 0 -0.028274 0.917215 -0.673364 5 6 0 -0.028274 0.917215 0.673364 6 1 0 -0.085791 1.750724 1.352192 7 1 0 -0.085791 1.750724 -1.352192 8 1 0 0.294052 -0.694999 -2.086984 9 1 0 0.294052 -0.694999 2.086984 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9777626 8.4930464 4.6042448 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 74 symmetry adapted basis functions of A" symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 19 alpha electrons 17 beta electrons nuclear repulsion energy 160.0862307712 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 3.50D-05 NBF= 85 74 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 85 74 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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") Beta Orbitals: Occupied (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") The electronic state of the initial guess is 3-A'. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=121517171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -226.102504160 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0043 = 0.0000 = 0.0000 = 1.0000 = 2.0080 S= 1.0027 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0080, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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") Beta Orbitals: Occupied (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") The electronic state is 3-A'. Alpha occ. eigenvalues -- -14.34548 -14.34547 -10.22955 -10.19793 -10.19714 Alpha occ. eigenvalues -- -0.99827 -0.88231 -0.74393 -0.63314 -0.59750 Alpha occ. eigenvalues -- -0.53800 -0.47884 -0.44432 -0.43024 -0.41774 Alpha occ. eigenvalues -- -0.31051 -0.31043 -0.25040 -0.08957 Alpha virt. eigenvalues -- -0.00144 0.01572 0.02719 0.03133 0.04498 Alpha virt. eigenvalues -- 0.05389 0.06057 0.07725 0.09388 0.10085 Alpha virt. eigenvalues -- 0.10473 0.11414 0.14859 0.15106 0.15503 Alpha virt. eigenvalues -- 0.17116 0.18448 0.18888 0.19386 0.19967 Alpha virt. eigenvalues -- 0.21427 0.22095 0.24327 0.25529 0.26085 Alpha virt. eigenvalues -- 0.30095 0.30506 0.34568 0.39593 0.41585 Alpha virt. eigenvalues -- 0.44926 0.47094 0.49325 0.51655 0.55537 Alpha virt. eigenvalues -- 0.56109 0.58465 0.59414 0.60320 0.60853 Alpha virt. eigenvalues -- 0.63682 0.65014 0.70698 0.72510 0.74127 Alpha virt. eigenvalues -- 0.74275 0.75863 0.78139 0.80252 0.81919 Alpha virt. eigenvalues -- 0.82846 0.84893 0.86816 0.88366 0.91329 Alpha virt. eigenvalues -- 0.94266 0.96790 1.08341 1.08712 1.14547 Alpha virt. eigenvalues -- 1.19496 1.21014 1.22276 1.26212 1.33599 Alpha virt. eigenvalues -- 1.34083 1.35246 1.36632 1.39557 1.42581 Alpha virt. eigenvalues -- 1.46113 1.51094 1.58559 1.59398 1.66005 Alpha virt. eigenvalues -- 1.68567 1.73864 1.74490 1.81503 1.85770 Alpha virt. eigenvalues -- 1.91558 1.95694 2.11248 2.13295 2.16438 Alpha virt. eigenvalues -- 2.33542 2.39643 2.43398 2.53791 2.60244 Alpha virt. eigenvalues -- 2.67453 2.70503 2.73628 2.77833 2.80666 Alpha virt. eigenvalues -- 2.86178 2.92155 3.07587 3.11575 3.14729 Alpha virt. eigenvalues -- 3.19249 3.28793 3.30264 3.31257 3.34146 Alpha virt. eigenvalues -- 3.36277 3.39280 3.43816 3.46165 3.47902 Alpha virt. eigenvalues -- 3.51519 3.60219 3.61860 3.62819 3.67188 Alpha virt. eigenvalues -- 3.69149 3.86349 3.92401 3.93324 4.01202 Alpha virt. eigenvalues -- 4.57980 4.67779 4.87677 4.90387 4.94477 Alpha virt. eigenvalues -- 5.02445 5.02972 5.05703 5.11713 5.25269 Alpha virt. eigenvalues -- 5.25353 5.29761 5.42563 5.43793 5.56645 Alpha virt. eigenvalues -- 23.72974 23.92390 24.15177 35.52134 35.57898 Beta occ. eigenvalues -- -14.33993 -14.33992 -10.20188 -10.19747 -10.19669 Beta occ. eigenvalues -- -0.98366 -0.87049 -0.73127 -0.61451 -0.59138 Beta occ. eigenvalues -- -0.51575 -0.47063 -0.43543 -0.42170 -0.39755 Beta occ. eigenvalues -- -0.28466 -0.21825 Beta virt. eigenvalues -- -0.11893 -0.00024 0.01678 0.03104 0.03272 Beta virt. eigenvalues -- 0.03646 0.04529 0.06167 0.07067 0.07990 Beta virt. eigenvalues -- 0.10074 0.10143 0.10434 0.11892 0.15008 Beta virt. eigenvalues -- 0.15162 0.15632 0.17781 0.18708 0.19304 Beta virt. eigenvalues -- 0.19874 0.20476 0.22593 0.22944 0.24747 Beta virt. eigenvalues -- 0.25657 0.26597 0.30347 0.31013 0.36905 Beta virt. eigenvalues -- 0.41142 0.42002 0.45725 0.49350 0.50060 Beta virt. eigenvalues -- 0.52663 0.56249 0.59149 0.59757 0.60120 Beta virt. eigenvalues -- 0.61219 0.62836 0.64187 0.65694 0.71132 Beta virt. eigenvalues -- 0.73258 0.75004 0.75790 0.76437 0.79439 Beta virt. eigenvalues -- 0.81000 0.83077 0.83161 0.87439 0.88378 Beta virt. eigenvalues -- 0.91483 0.91611 0.95951 0.98496 1.08970 Beta virt. eigenvalues -- 1.09844 1.15385 1.20023 1.21494 1.23517 Beta virt. eigenvalues -- 1.28431 1.34953 1.35002 1.38827 1.39601 Beta virt. eigenvalues -- 1.39910 1.42818 1.46704 1.52841 1.59841 Beta virt. eigenvalues -- 1.60504 1.66553 1.69131 1.74241 1.75513 Beta virt. eigenvalues -- 1.82598 1.86326 1.92466 1.96313 2.11615 Beta virt. eigenvalues -- 2.14089 2.17023 2.34455 2.40702 2.43781 Beta virt. eigenvalues -- 2.54938 2.60626 2.68233 2.70678 2.74628 Beta virt. eigenvalues -- 2.80098 2.81024 2.90464 2.92296 3.09011 Beta virt. eigenvalues -- 3.12014 3.15175 3.21743 3.29454 3.31970 Beta virt. eigenvalues -- 3.35671 3.36070 3.42333 3.45394 3.47821 Beta virt. eigenvalues -- 3.49494 3.51325 3.53811 3.60689 3.62931 Beta virt. eigenvalues -- 3.66552 3.67926 3.72628 3.86756 3.94291 Beta virt. eigenvalues -- 3.95347 4.01454 4.58191 4.69400 4.88859 Beta virt. eigenvalues -- 4.91832 4.96101 5.04352 5.04837 5.07348 Beta virt. eigenvalues -- 5.13210 5.26146 5.26380 5.31240 5.43523 Beta virt. eigenvalues -- 5.44803 5.57534 23.74163 23.94413 24.15235 Beta virt. eigenvalues -- 35.52723 35.58485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.673420 0.064274 0.061422 -0.125096 0.262953 -0.040843 2 C 0.064274 6.053071 0.064274 -0.013259 -0.013259 0.008498 3 N 0.061422 0.064274 6.673420 0.262953 -0.125096 0.010115 4 C -0.125096 -0.013259 0.262953 5.142445 0.433850 -0.046976 5 C 0.262953 -0.013259 -0.125096 0.433850 5.142445 0.417048 6 H -0.040843 0.008498 0.010115 -0.046976 0.417048 0.557891 7 H 0.010115 0.008498 -0.040843 0.417048 -0.046976 -0.002374 8 H 0.003794 -0.041101 0.330684 -0.051118 0.022108 -0.000139 9 H 0.330684 -0.041101 0.003794 0.022108 -0.051118 -0.002471 7 8 9 1 N 0.010115 0.003794 0.330684 2 C 0.008498 -0.041101 -0.041101 3 N -0.040843 0.330684 0.003794 4 C 0.417048 -0.051118 0.022108 5 C -0.046976 0.022108 -0.051118 6 H -0.002374 -0.000139 -0.002471 7 H 0.557891 -0.002471 -0.000139 8 H -0.002471 0.508565 0.001306 9 H -0.000139 0.001306 0.508565 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.579072 -0.423954 0.119590 -0.034663 -0.093493 -0.000183 2 C -0.423954 2.406260 -0.423954 0.074620 0.074620 0.000804 3 N 0.119590 -0.423954 0.579072 -0.093493 -0.034663 0.000038 4 C -0.034663 0.074620 -0.093493 0.062985 0.031035 0.000202 5 C -0.093493 0.074620 -0.034663 0.031035 0.062985 -0.003449 6 H -0.000183 0.000804 0.000038 0.000202 -0.003449 0.006261 7 H 0.000038 0.000804 -0.000183 -0.003449 0.000202 0.000818 8 H 0.000255 -0.010440 -0.047456 0.004348 -0.004270 0.000097 9 H -0.047456 -0.010440 0.000255 -0.004270 0.004348 0.001448 7 8 9 1 N 0.000038 0.000255 -0.047456 2 C 0.000804 -0.010440 -0.010440 3 N -0.000183 -0.047456 0.000255 4 C -0.003449 0.004348 -0.004270 5 C 0.000202 -0.004270 0.004348 6 H 0.000818 0.000097 0.001448 7 H 0.006261 0.001448 0.000097 8 H 0.001448 0.067845 0.001455 9 H 0.000097 0.001455 0.067845 Mulliken charges and spin densities: 1 2 1 N -0.240723 0.099206 2 C -0.089893 1.688321 3 N -0.240723 0.099206 4 C -0.041954 0.037315 5 C -0.041954 0.037315 6 H 0.099251 0.006036 7 H 0.099251 0.006036 8 H 0.228372 0.013283 9 H 0.228372 0.013283 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.012351 0.112489 2 C -0.089893 1.688321 3 N -0.012351 0.112489 4 C 0.057297 0.043351 5 C 0.057297 0.043351 Electronic spatial extent (au): = 294.2976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8492 Y= 0.8621 Z= 0.0000 Tot= 1.2101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2334 YY= -29.2176 ZZ= -21.3440 XY= -1.1754 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9684 YY= -0.9526 ZZ= 6.9210 XY= -1.1754 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1988 YYY= 7.3017 ZZZ= 0.0000 XYY= 0.2889 XXY= 0.4240 XXZ= 0.0000 XZZ= 4.8207 YZZ= -2.5640 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.6865 YYYY= -183.2363 ZZZZ= -141.7349 XXXY= 2.9415 XXXZ= 0.0000 YYYX= 0.3684 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.5519 XXZZ= -41.9533 YYZZ= -49.7347 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.2093 N-N= 1.600862307712D+02 E-N=-8.468942228205D+02 KE= 2.251292039583D+02 Symmetry A' KE= 1.323223762189D+02 Symmetry A" KE= 9.280682773932D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.13729 22.17927 7.91411 7.39821 2 C(13) 0.76411 429.50327 153.25744 143.26687 3 N(14) 0.13729 22.17927 7.91411 7.39821 4 C(13) 0.02155 12.11158 4.32171 4.03999 5 C(13) 0.02155 12.11158 4.32171 4.03999 6 H(1) 0.00243 5.41986 1.93394 1.80787 7 H(1) 0.00243 5.41986 1.93394 1.80787 8 H(1) 0.00483 10.79771 3.85289 3.60173 9 H(1) 0.00483 10.79771 3.85289 3.60173 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.379798 -0.173117 -0.206682 2 Atom 0.606242 0.324185 -0.930427 3 Atom 0.379798 -0.173117 -0.206682 4 Atom -0.039759 0.063014 -0.023255 5 Atom -0.039759 0.063014 -0.023255 6 Atom -0.009672 0.011367 -0.001695 7 Atom -0.009672 0.011367 -0.001695 8 Atom -0.017688 -0.027725 0.045413 9 Atom -0.017688 -0.027725 0.045413 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.054464 -0.161651 0.097644 2 Atom -0.018904 0.000000 0.000000 3 Atom 0.054464 0.161651 -0.097644 4 Atom 0.009903 0.004164 0.004414 5 Atom 0.009903 -0.004164 -0.004414 6 Atom -0.000263 -0.000834 0.007572 7 Atom -0.000263 0.000834 -0.007572 8 Atom 0.000852 -0.016396 -0.002543 9 Atom 0.000852 0.016396 0.002543 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3255 -12.556 -4.480 -4.188 0.2242 -0.5812 0.7823 1 N(14) Bbb -0.0972 -3.751 -1.338 -1.251 0.1019 0.8123 0.5743 Bcc 0.4228 16.306 5.819 5.439 0.9692 0.0490 -0.2413 Baa -0.9304 -124.854 -44.551 -41.647 0.0000 0.0000 1.0000 2 C(13) Bbb 0.3229 43.333 15.462 14.454 0.0666 0.9978 0.0000 Bcc 0.6075 81.521 29.089 27.193 0.9978 -0.0666 0.0000 Baa -0.3255 -12.556 -4.480 -4.188 -0.2242 0.5812 0.7823 3 N(14) Bbb -0.0972 -3.751 -1.338 -1.251 0.1019 0.8123 -0.5743 Bcc 0.4228 16.306 5.819 5.439 0.9692 0.0490 0.2413 Baa -0.0415 -5.566 -1.986 -1.856 0.9757 -0.0839 -0.2026 4 C(13) Bbb -0.0227 -3.052 -1.089 -1.018 0.1968 -0.0730 0.9777 Bcc 0.0642 8.618 3.075 2.875 0.0968 0.9938 0.0548 Baa -0.0415 -5.566 -1.986 -1.856 0.9757 -0.0839 0.2026 5 C(13) Bbb -0.0227 -3.052 -1.089 -1.018 -0.1968 0.0730 0.9777 Bcc 0.0642 8.618 3.075 2.875 0.0968 0.9938 -0.0548 Baa -0.0098 -5.217 -1.861 -1.740 0.9900 -0.0365 0.1364 6 H(1) Bbb -0.0051 -2.707 -0.966 -0.903 -0.1391 -0.4161 0.8986 Bcc 0.0148 7.923 2.827 2.643 -0.0239 0.9086 0.4170 Baa -0.0098 -5.217 -1.861 -1.740 0.9900 -0.0365 -0.1364 7 H(1) Bbb -0.0051 -2.707 -0.966 -0.903 0.1391 0.4161 0.8986 Bcc 0.0148 7.923 2.827 2.643 -0.0239 0.9086 -0.4170 Baa -0.0278 -14.846 -5.298 -4.952 -0.0437 0.9987 0.0249 8 H(1) Bbb -0.0217 -11.571 -4.129 -3.860 0.9704 0.0365 0.2385 Bcc 0.0495 26.417 9.426 8.812 -0.2373 -0.0346 0.9708 Baa -0.0278 -14.846 -5.298 -4.952 -0.0437 0.9987 -0.0249 9 H(1) Bbb -0.0217 -11.571 -4.129 -3.860 0.9704 0.0365 -0.2385 Bcc 0.0495 26.417 9.426 8.812 0.2373 0.0346 0.9708 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.033032709 -0.001586815 -0.018816047 2 6 0.007251100 0.003390904 -0.005388694 3 7 0.008488861 -0.001586815 0.037055940 4 6 -0.001695426 0.003004160 -0.002564295 5 6 0.001966310 0.003004160 0.002362986 6 1 -0.000354755 -0.000150349 -0.000220905 7 1 0.000109196 -0.000150349 0.000403393 8 1 -0.009123170 -0.002962448 -0.030310089 9 1 0.026390592 -0.002962448 0.017477711 ------------------------------------------------------------------- Cartesian Forces: Max 0.037055940 RMS 0.013672522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031212728 RMS 0.007509680 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01616 0.01913 0.02155 0.02331 0.02340 Eigenvalues --- 0.02530 0.14414 0.14551 0.15941 0.15966 Eigenvalues --- 0.22011 0.22981 0.36420 0.36420 0.39731 Eigenvalues --- 0.40171 0.40171 0.40881 0.44396 0.45523 Eigenvalues --- 0.53662 RFO step: Lambda=-8.27552388D-03 EMin= 1.61597790D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04070429 RMS(Int)= 0.00367682 Iteration 2 RMS(Cart)= 0.00236385 RMS(Int)= 0.00222223 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00222222 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00222222 ClnCor: largest displacement from symmetrization is 2.36D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66797 -0.00110 0.00000 -0.00198 -0.00175 2.66623 R2 2.64441 0.00128 0.00000 0.00255 0.00245 2.64687 R3 1.98022 -0.03121 0.00000 -0.07613 -0.07613 1.90408 R4 2.66797 -0.00110 0.00000 -0.00198 -0.00175 2.66623 R5 2.64441 0.00128 0.00000 0.00255 0.00245 2.64687 R6 1.98022 -0.03121 0.00000 -0.07613 -0.07613 1.90408 R7 2.54495 0.00037 0.00000 0.00018 -0.00012 2.54483 R8 2.03429 0.00012 0.00000 0.00033 0.00033 2.03462 R9 2.03429 0.00012 0.00000 0.00033 0.00033 2.03462 A1 1.87233 -0.00430 0.00000 -0.02768 -0.03094 1.84139 A2 2.15104 0.00250 0.00000 -0.01304 -0.01945 2.13159 A3 2.16635 -0.00077 0.00000 -0.03260 -0.03787 2.12848 A4 1.86338 0.00582 0.00000 0.03076 0.03345 1.89683 A5 1.87233 -0.00430 0.00000 -0.02768 -0.03094 1.84139 A6 2.15104 0.00250 0.00000 -0.01304 -0.01945 2.13159 A7 2.16635 -0.00077 0.00000 -0.03260 -0.03787 2.12848 A8 1.90560 0.00126 0.00000 0.00879 0.00968 1.91528 A9 2.12243 -0.00106 0.00000 -0.00641 -0.00698 2.11545 A10 2.25311 -0.00015 0.00000 -0.00093 -0.00151 2.25160 A11 1.90560 0.00126 0.00000 0.00879 0.00968 1.91528 A12 2.12243 -0.00106 0.00000 -0.00641 -0.00698 2.11545 A13 2.25311 -0.00015 0.00000 -0.00093 -0.00151 2.25160 D1 -0.09572 -0.00245 0.00000 -0.06134 -0.06078 -0.15650 D2 -2.80101 0.00362 0.00000 0.10796 0.10747 -2.69354 D3 0.06040 0.00133 0.00000 0.03757 0.03629 0.09669 D4 3.13921 0.00205 0.00000 0.05980 0.05839 -3.08558 D5 2.76090 -0.00379 0.00000 -0.12746 -0.12582 2.63507 D6 -0.44347 -0.00307 0.00000 -0.10523 -0.10372 -0.54720 D7 0.09572 0.00245 0.00000 0.06134 0.06078 0.15650 D8 2.80101 -0.00362 0.00000 -0.10796 -0.10747 2.69354 D9 -0.06040 -0.00133 0.00000 -0.03757 -0.03629 -0.09669 D10 -3.13921 -0.00205 0.00000 -0.05980 -0.05839 3.08558 D11 -2.76090 0.00379 0.00000 0.12746 0.12582 -2.63507 D12 0.44347 0.00307 0.00000 0.10523 0.10372 0.54720 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.07270 -0.00075 0.00000 -0.02418 -0.02412 -3.09682 D15 3.07270 0.00075 0.00000 0.02418 0.02412 3.09682 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.031213 0.000450 NO RMS Force 0.007510 0.000300 NO Maximum Displacement 0.108384 0.001800 NO RMS Displacement 0.041044 0.001200 NO Predicted change in Energy=-4.444769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.011804 -0.043304 -0.007642 2 6 0 0.012435 -0.007013 1.402590 3 7 0 1.355744 -0.043304 1.832549 4 6 0 2.124637 0.109435 0.671805 5 6 0 1.321380 0.109435 -0.409068 6 1 0 1.586973 0.169070 -1.450766 7 1 0 3.198669 0.169070 0.717953 8 1 0 1.645448 0.339764 2.718317 9 1 0 -0.776370 0.339764 -0.540514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.410908 0.000000 3 N 2.292704 1.410908 0.000000 4 C 2.247077 2.238080 1.400661 0.000000 5 C 1.400661 2.238080 2.247077 1.346666 0.000000 6 H 2.164208 3.263712 3.298292 2.190422 1.076676 7 H 3.298292 3.263712 2.164208 1.076676 2.190422 8 H 3.213110 2.125588 1.007598 2.114446 3.152556 9 H 1.007598 2.125588 3.213110 3.152556 2.114446 6 7 8 9 6 H 0.000000 7 H 2.702019 0.000000 8 H 4.172986 2.538323 0.000000 9 H 2.538323 4.172986 4.060195 0.000000 Stoichiometry C3H4N2(3) Framework group CS[SG(C),X(C2H4N2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.042836 -0.409946 1.146352 2 6 0 0.088410 -1.221926 0.000000 3 7 0 -0.042836 -0.409946 -1.146352 4 6 0 -0.042836 0.908426 -0.673333 5 6 0 -0.042836 0.908426 0.673333 6 1 0 -0.080285 1.744238 1.351010 7 1 0 -0.080285 1.744238 -1.351010 8 1 0 0.371924 -0.659390 -2.030097 9 1 0 0.371924 -0.659390 2.030097 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1387841 8.4207565 4.6292167 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 74 symmetry adapted basis functions of A" symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 19 alpha electrons 17 beta electrons nuclear repulsion energy 160.5742907609 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 3.55D-05 NBF= 85 74 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 85 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/125038/Gau-11067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000000 0.000000 -0.008067 Ang= -0.92 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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") Beta Orbitals: Occupied (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") Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0078 S= 1.0026 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=121517171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -226.107877718 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0037 = 0.0000 = 0.0000 = 1.0000 = 2.0075 S= 1.0025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0075, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.004371088 -0.010029620 0.000013255 2 6 -0.001426066 0.003504544 0.001059789 3 7 -0.001273433 -0.010029620 0.004181502 4 6 0.000606940 0.003783956 -0.006059589 5 6 0.005977125 0.003783956 0.001166605 6 1 0.000204354 -0.000622081 -0.000239326 7 1 0.000288096 -0.000622081 -0.000126641 8 1 -0.000055344 0.005115473 -0.000068282 9 1 0.000049417 0.005115473 0.000072687 ------------------------------------------------------------------- Cartesian Forces: Max 0.010029620 RMS 0.003901437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005001075 RMS 0.001855990 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.37D-03 DEPred=-4.44D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0078D+00 Trust test= 1.21D+00 RLast= 3.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01575 0.01874 0.01990 0.02200 0.02397 Eigenvalues --- 0.02917 0.13248 0.13368 0.15976 0.15991 Eigenvalues --- 0.22008 0.23297 0.36417 0.36420 0.39941 Eigenvalues --- 0.40171 0.40682 0.42903 0.44338 0.51980 Eigenvalues --- 0.56649 RFO step: Lambda=-1.90685399D-03 EMin= 1.57507624D-02 Quartic linear search produced a step of 0.26823. Iteration 1 RMS(Cart)= 0.03548354 RMS(Int)= 0.00442565 Iteration 2 RMS(Cart)= 0.00262239 RMS(Int)= 0.00317751 Iteration 3 RMS(Cart)= 0.00000926 RMS(Int)= 0.00317748 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00317748 ClnCor: largest displacement from symmetrization is 6.42D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66623 0.00131 -0.00047 0.00437 0.00418 2.67041 R2 2.64687 0.00500 0.00066 0.01305 0.01359 2.66046 R3 1.90408 0.00187 -0.02042 0.00791 -0.01251 1.89158 R4 2.66623 0.00131 -0.00047 0.00437 0.00418 2.67041 R5 2.64687 0.00500 0.00066 0.01305 0.01359 2.66046 R6 1.90408 0.00187 -0.02042 0.00791 -0.01251 1.89158 R7 2.54483 -0.00285 -0.00003 -0.00689 -0.00726 2.53757 R8 2.03462 0.00025 0.00009 0.00082 0.00091 2.03553 R9 2.03462 0.00025 0.00009 0.00082 0.00091 2.03553 A1 1.84139 -0.00012 -0.00830 -0.01095 -0.02393 1.81746 A2 2.13159 -0.00045 -0.00522 -0.03083 -0.04511 2.08648 A3 2.12848 -0.00204 -0.01016 -0.04130 -0.05869 2.06978 A4 1.89683 -0.00049 0.00897 0.00433 0.01633 1.91316 A5 1.84139 -0.00012 -0.00830 -0.01095 -0.02393 1.81746 A6 2.13159 -0.00045 -0.00522 -0.03083 -0.04511 2.08648 A7 2.12848 -0.00204 -0.01016 -0.04130 -0.05869 2.06978 A8 1.91528 0.00017 0.00260 0.00239 0.00603 1.92131 A9 2.11545 0.00000 -0.00187 -0.00056 -0.00299 2.11246 A10 2.25160 -0.00016 -0.00040 -0.00205 -0.00301 2.24858 A11 1.91528 0.00017 0.00260 0.00239 0.00603 1.92131 A12 2.11545 0.00000 -0.00187 -0.00056 -0.00299 2.11246 A13 2.25160 -0.00016 -0.00040 -0.00205 -0.00301 2.24858 D1 -0.15650 -0.00214 -0.01630 -0.06845 -0.08302 -0.23952 D2 -2.69354 0.00241 0.02883 0.06668 0.09378 -2.59976 D3 0.09669 0.00135 0.00973 0.04186 0.04941 0.14609 D4 -3.08558 0.00136 0.01566 0.03661 0.04995 -3.03564 D5 2.63507 -0.00250 -0.03375 -0.08847 -0.11961 2.51546 D6 -0.54720 -0.00250 -0.02782 -0.09373 -0.11907 -0.66627 D7 0.15650 0.00214 0.01630 0.06845 0.08302 0.23952 D8 2.69354 -0.00241 -0.02883 -0.06668 -0.09378 2.59976 D9 -0.09669 -0.00135 -0.00973 -0.04186 -0.04941 -0.14609 D10 3.08558 -0.00136 -0.01566 -0.03661 -0.04995 3.03564 D11 -2.63507 0.00250 0.03375 0.08847 0.11961 -2.51546 D12 0.54720 0.00250 0.02782 0.09373 0.11907 0.66627 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.09682 -0.00001 -0.00647 0.00573 -0.00062 -3.09744 D15 3.09682 0.00001 0.00647 -0.00573 0.00062 3.09744 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005001 0.000450 NO RMS Force 0.001856 0.000300 NO Maximum Displacement 0.093411 0.001800 NO RMS Displacement 0.036668 0.001200 NO Predicted change in Energy=-1.461709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.020765 -0.092735 -0.011554 2 6 0 0.017820 -0.009590 1.398588 3 7 0 1.356905 -0.092735 1.842257 4 6 0 2.118664 0.098576 0.673850 5 6 0 1.317699 0.098576 -0.403940 6 1 0 1.584829 0.183211 -1.444010 7 1 0 3.191581 0.183211 0.718058 8 1 0 1.631113 0.387201 2.676782 9 1 0 -0.740735 0.387201 -0.514809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.413119 0.000000 3 N 2.309674 1.413119 0.000000 4 C 2.254670 2.224970 1.407854 0.000000 5 C 1.407854 2.224970 2.254670 1.342824 0.000000 6 H 2.169333 3.251623 3.305699 2.185743 1.077157 7 H 3.305699 3.251623 2.169333 1.077157 2.185743 8 H 3.191581 2.096172 1.000980 2.081525 3.110045 9 H 1.000980 2.096172 3.191581 3.110045 2.081525 6 7 8 9 6 H 0.000000 7 H 2.693731 0.000000 8 H 4.126097 2.512623 0.000000 9 H 2.512623 4.126097 3.976420 0.000000 Stoichiometry C3H4N2(3) Framework group CS[SG(C),X(C2H4N2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.059805 -0.417772 1.154837 2 6 0 0.139682 -1.207368 0.000000 3 7 0 -0.059805 -0.417772 -1.154837 4 6 0 -0.059805 0.904480 -0.671412 5 6 0 -0.059805 0.904480 0.671412 6 1 0 -0.096841 1.742727 1.346865 7 1 0 -0.096841 1.742727 -1.346865 8 1 0 0.455259 -0.623099 -1.988210 9 1 0 0.455259 -0.623099 1.988210 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1694411 8.3698574 4.6406581 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 74 symmetry adapted basis functions of A" symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 19 alpha electrons 17 beta electrons nuclear repulsion energy 160.5432342499 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 3.50D-05 NBF= 85 74 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 85 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/125038/Gau-11067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.000000 0.000000 -0.011799 Ang= -1.35 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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") Beta Orbitals: Occupied (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") Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0072 S= 1.0024 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=121517171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -226.109842950 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0035 = 0.0000 = 0.0000 = 1.0000 = 2.0071 S= 1.0024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0071, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003642749 -0.009958475 0.003478994 2 6 -0.003943715 0.001984747 0.002930793 3 7 -0.002280475 -0.009958475 -0.004491376 4 6 0.001771811 0.002676546 -0.005190608 5 6 0.005481055 0.002676546 -0.000199399 6 1 -0.000003736 -0.000712631 -0.000213160 7 1 0.000203024 -0.000712631 0.000065058 8 1 0.002084528 0.007002187 0.007891868 9 1 -0.006955242 0.007002187 -0.004272170 ------------------------------------------------------------------- Cartesian Forces: Max 0.009958475 RMS 0.004651097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010507033 RMS 0.002838351 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.97D-03 DEPred=-1.46D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 8.4853D-01 1.0016D+00 Trust test= 1.34D+00 RLast= 3.34D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01197 0.01761 0.02029 0.02263 0.02409 Eigenvalues --- 0.03631 0.12043 0.12253 0.15976 0.16006 Eigenvalues --- 0.21993 0.23377 0.36416 0.36420 0.40106 Eigenvalues --- 0.40171 0.40519 0.43042 0.44235 0.53501 Eigenvalues --- 0.61051 RFO step: Lambda=-8.96283793D-04 EMin= 1.19687177D-02 Quartic linear search produced a step of 0.38051. Iteration 1 RMS(Cart)= 0.02317647 RMS(Int)= 0.00255864 Iteration 2 RMS(Cart)= 0.00138461 RMS(Int)= 0.00202938 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00202938 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00202938 ClnCor: largest displacement from symmetrization is 9.86D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67041 0.00252 0.00159 0.00712 0.00888 2.67929 R2 2.66046 0.00504 0.00517 0.01285 0.01795 2.67841 R3 1.89158 0.01051 -0.00476 0.02204 0.01728 1.90886 R4 2.67041 0.00252 0.00159 0.00712 0.00888 2.67929 R5 2.66046 0.00504 0.00517 0.01285 0.01795 2.67841 R6 1.89158 0.01051 -0.00476 0.02204 0.01728 1.90886 R7 2.53757 -0.00161 -0.00276 -0.00313 -0.00610 2.53147 R8 2.03553 0.00015 0.00035 0.00046 0.00081 2.03634 R9 2.03553 0.00015 0.00035 0.00046 0.00081 2.03634 A1 1.81746 0.00084 -0.00911 -0.00255 -0.01441 1.80305 A2 2.08648 -0.00109 -0.01716 -0.01758 -0.04039 2.04610 A3 2.06978 -0.00108 -0.02233 -0.01693 -0.04384 2.02594 A4 1.91316 -0.00177 0.00621 -0.00176 0.00622 1.91938 A5 1.81746 0.00084 -0.00911 -0.00255 -0.01441 1.80305 A6 2.08648 -0.00109 -0.01716 -0.01758 -0.04039 2.04610 A7 2.06978 -0.00108 -0.02233 -0.01693 -0.04384 2.02594 A8 1.92131 -0.00009 0.00229 0.00065 0.00355 1.92486 A9 2.11246 -0.00009 -0.00114 -0.00219 -0.00366 2.10880 A10 2.24858 0.00017 -0.00115 0.00106 -0.00043 2.24815 A11 1.92131 -0.00009 0.00229 0.00065 0.00355 1.92486 A12 2.11246 -0.00009 -0.00114 -0.00219 -0.00366 2.10880 A13 2.24858 0.00017 -0.00115 0.00106 -0.00043 2.24815 D1 -0.23952 -0.00082 -0.03159 -0.01933 -0.04942 -0.28894 D2 -2.59976 0.00089 0.03568 0.02472 0.05879 -2.54098 D3 0.14609 0.00067 0.01880 0.01186 0.02910 0.17519 D4 -3.03564 0.00040 0.01901 0.00032 0.01773 -3.01791 D5 2.51546 -0.00103 -0.04551 -0.03210 -0.07591 2.43956 D6 -0.66627 -0.00131 -0.04531 -0.04365 -0.08728 -0.75355 D7 0.23952 0.00082 0.03159 0.01933 0.04942 0.28894 D8 2.59976 -0.00089 -0.03568 -0.02472 -0.05879 2.54098 D9 -0.14609 -0.00067 -0.01880 -0.01186 -0.02910 -0.17519 D10 3.03564 -0.00040 -0.01901 -0.00032 -0.01773 3.01791 D11 -2.51546 0.00103 0.04551 0.03210 0.07591 -2.43956 D12 0.66627 0.00131 0.04531 0.04365 0.08728 0.75355 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.09744 0.00031 -0.00024 0.01280 0.01262 -3.08482 D15 3.09744 -0.00031 0.00024 -0.01280 -0.01262 3.08482 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010507 0.000450 NO RMS Force 0.002838 0.000300 NO Maximum Displacement 0.066455 0.001800 NO RMS Displacement 0.023831 0.001200 NO Predicted change in Energy=-8.104817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.026848 -0.125938 -0.014977 2 6 0 0.018579 -0.018387 1.398024 3 7 0 1.358428 -0.125938 1.849069 4 6 0 2.117420 0.095714 0.672765 5 6 0 1.318379 0.095714 -0.402435 6 1 0 1.585374 0.188508 -1.442286 7 1 0 3.190088 0.188508 0.717038 8 1 0 1.619890 0.422368 2.656132 9 1 0 -0.724199 0.422368 -0.498107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.417817 0.000000 3 N 2.322425 1.417817 0.000000 4 C 2.262743 2.223546 1.417353 0.000000 5 C 1.417353 2.223546 2.262743 1.339598 0.000000 6 H 2.176085 3.250387 3.314121 2.182916 1.077584 7 H 3.314121 3.250387 2.176085 1.077584 2.182916 8 H 3.185469 2.083578 1.010125 2.070744 3.090703 9 H 1.010125 2.083578 3.185469 3.090703 2.070744 6 7 8 9 6 H 0.000000 7 H 2.690313 0.000000 8 H 4.105230 2.506052 0.000000 9 H 2.506052 4.105230 3.929883 0.000000 Stoichiometry C3H4N2(3) Framework group CS[SG(C),X(C2H4N2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.069985 -0.424257 1.161212 2 6 0 0.170503 -1.201403 0.000000 3 7 0 -0.069985 -0.424257 -1.161212 4 6 0 -0.069985 0.905179 -0.669799 5 6 0 -0.069985 0.905179 0.669799 6 1 0 -0.117630 1.743516 1.345157 7 1 0 -0.117630 1.743516 -1.345157 8 1 0 0.515919 -0.600578 -1.964941 9 1 0 0.515919 -0.600578 1.964941 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1150486 8.3189862 4.6307987 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 74 symmetry adapted basis functions of A" symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 19 alpha electrons 17 beta electrons nuclear repulsion energy 160.1150869555 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 3.46D-05 NBF= 85 74 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 85 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/125038/Gau-11067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000000 0.000000 -0.007917 Ang= -0.91 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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") Beta Orbitals: Occupied (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") Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0069 S= 1.0023 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=121517171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -226.110650937 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0037 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001762713 -0.002367196 0.001110301 2 6 -0.001978335 -0.000583736 0.001470210 3 7 -0.000554701 -0.002367196 -0.002008042 4 6 0.000933785 0.000776301 -0.002388164 5 6 0.002556001 0.000776301 -0.000205289 6 1 -0.000199900 -0.000542490 -0.000108317 7 1 0.000046057 -0.000542490 0.000222647 8 1 0.000747641 0.002425252 0.003685528 9 1 -0.003313260 0.002425252 -0.001778874 ------------------------------------------------------------------- Cartesian Forces: Max 0.003685528 RMS 0.001736310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004453650 RMS 0.001216409 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -8.08D-04 DEPred=-8.10D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.4270D+00 6.7246D-01 Trust test= 9.97D-01 RLast= 2.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01440 0.02043 0.02045 0.02415 0.02749 Eigenvalues --- 0.04187 0.11368 0.11719 0.15962 0.16027 Eigenvalues --- 0.21986 0.23368 0.36413 0.36420 0.40171 Eigenvalues --- 0.40232 0.40260 0.41888 0.44163 0.50308 Eigenvalues --- 0.53528 RFO step: Lambda=-1.43708854D-04 EMin= 1.44013305D-02 Quartic linear search produced a step of 0.13480. Iteration 1 RMS(Cart)= 0.00660166 RMS(Int)= 0.00014612 Iteration 2 RMS(Cart)= 0.00005295 RMS(Int)= 0.00013877 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013877 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67929 0.00124 0.00120 0.00204 0.00324 2.68253 R2 2.67841 0.00223 0.00242 0.00346 0.00588 2.68429 R3 1.90886 0.00445 0.00233 0.00694 0.00927 1.91813 R4 2.67929 0.00124 0.00120 0.00204 0.00324 2.68253 R5 2.67841 0.00223 0.00242 0.00346 0.00588 2.68429 R6 1.90886 0.00445 0.00233 0.00694 0.00927 1.91813 R7 2.53147 -0.00038 -0.00082 -0.00037 -0.00120 2.53028 R8 2.03634 0.00001 0.00011 -0.00003 0.00008 2.03642 R9 2.03634 0.00001 0.00011 -0.00003 0.00008 2.03642 A1 1.80305 0.00058 -0.00194 0.00486 0.00271 1.80576 A2 2.04610 -0.00038 -0.00544 0.00277 -0.00305 2.04304 A3 2.02594 0.00033 -0.00591 0.00766 0.00143 2.02738 A4 1.91938 -0.00084 0.00084 -0.00190 -0.00097 1.91841 A5 1.80305 0.00058 -0.00194 0.00486 0.00271 1.80576 A6 2.04610 -0.00038 -0.00544 0.00277 -0.00305 2.04304 A7 2.02594 0.00033 -0.00591 0.00766 0.00143 2.02738 A8 1.92486 -0.00008 0.00048 -0.00032 0.00019 1.92505 A9 2.10880 -0.00025 -0.00049 -0.00174 -0.00227 2.10653 A10 2.24815 0.00032 -0.00006 0.00164 0.00155 2.24970 A11 1.92486 -0.00008 0.00048 -0.00032 0.00019 1.92505 A12 2.10880 -0.00025 -0.00049 -0.00174 -0.00227 2.10653 A13 2.24815 0.00032 -0.00006 0.00164 0.00155 2.24970 D1 -0.28894 0.00050 -0.00666 0.02100 0.01444 -0.27449 D2 -2.54098 -0.00016 0.00792 0.00462 0.01242 -2.52856 D3 0.17519 -0.00020 0.00392 -0.01229 -0.00848 0.16671 D4 -3.01791 -0.00041 0.00239 -0.02004 -0.01776 -3.03567 D5 2.43956 0.00001 -0.01023 0.00089 -0.00924 2.43032 D6 -0.75355 -0.00020 -0.01177 -0.00686 -0.01851 -0.77206 D7 0.28894 -0.00050 0.00666 -0.02100 -0.01444 0.27449 D8 2.54098 0.00016 -0.00792 -0.00462 -0.01242 2.52856 D9 -0.17519 0.00020 -0.00392 0.01229 0.00848 -0.16671 D10 3.01791 0.00041 -0.00239 0.02004 0.01776 3.03567 D11 -2.43956 -0.00001 0.01023 -0.00089 0.00924 -2.43032 D12 0.75355 0.00020 0.01177 0.00686 0.01851 0.77206 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.08482 0.00026 0.00170 0.00868 0.01040 -3.07443 D15 3.08482 -0.00026 -0.00170 -0.00868 -0.01040 3.07443 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004454 0.000450 NO RMS Force 0.001216 0.000300 NO Maximum Displacement 0.025393 0.001800 NO RMS Displacement 0.006609 0.001200 NO Predicted change in Energy=-8.519673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.026812 -0.125784 -0.016260 2 6 0 0.016602 -0.031824 1.399493 3 7 0 1.359667 -0.125784 1.849404 4 6 0 2.119772 0.098774 0.670623 5 6 0 1.321109 0.098774 -0.404070 6 1 0 1.587119 0.184334 -1.444838 7 1 0 3.193034 0.184334 0.716104 8 1 0 1.615243 0.430047 2.659352 9 1 0 -0.728623 0.430047 -0.494586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.419532 0.000000 3 N 2.324442 1.419532 0.000000 4 C 2.264963 2.229716 1.420462 0.000000 5 C 1.420462 2.229716 2.264963 1.338965 0.000000 6 H 2.177563 3.256296 3.316616 2.183166 1.077627 7 H 3.316616 3.256296 2.177563 1.077627 2.183166 8 H 3.188133 2.087156 1.015028 2.078301 3.095288 9 H 1.015028 2.087156 3.188133 3.095288 2.078301 6 7 8 9 6 H 0.000000 7 H 2.692328 0.000000 8 H 4.111634 2.515157 0.000000 9 H 2.515157 4.111634 3.929508 0.000000 Stoichiometry C3H4N2(3) Framework group CS[SG(C),X(C2H4N2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.068094 -0.424206 1.162221 2 6 0 0.160987 -1.206406 0.000000 3 7 0 -0.068094 -0.424206 -1.162221 4 6 0 -0.068094 0.908056 -0.669482 5 6 0 -0.068094 0.908056 0.669482 6 1 0 -0.124383 1.744844 1.346164 7 1 0 -0.124383 1.744844 -1.346164 8 1 0 0.526640 -0.604524 -1.964754 9 1 0 0.526640 -0.604524 1.964754 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0622845 8.3117211 4.6169330 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 74 symmetry adapted basis functions of A" symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 19 alpha electrons 17 beta electrons nuclear repulsion energy 159.8719265090 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 3.46D-05 NBF= 85 74 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 85 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/125038/Gau-11067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000929 Ang= 0.11 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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") Beta Orbitals: Occupied (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") Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=121517171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -226.110757432 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0038 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000254899 0.000012898 0.000190924 2 6 0.000933218 -0.000971643 -0.000693526 3 7 -0.000256330 0.000012898 0.000188999 4 6 -0.000366952 0.000363855 -0.000488171 5 6 0.000361586 0.000363855 0.000492159 6 1 -0.000182958 -0.000376714 -0.000055470 7 1 0.000000342 -0.000376714 0.000191181 8 1 0.000102621 0.000485783 0.000382482 9 1 -0.000336628 0.000485783 -0.000208578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971643 RMS 0.000415104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000646473 RMS 0.000265294 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.06D-04 DEPred=-8.52D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-02 DXNew= 1.4270D+00 1.6125D-01 Trust test= 1.25D+00 RLast= 5.37D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00896 0.02042 0.02073 0.02418 0.02598 Eigenvalues --- 0.04182 0.11392 0.11757 0.15720 0.15946 Eigenvalues --- 0.22002 0.23937 0.36419 0.36420 0.40171 Eigenvalues --- 0.40251 0.40387 0.44191 0.44353 0.53039 Eigenvalues --- 0.56023 RFO step: Lambda=-5.87255174D-05 EMin= 8.96069002D-03 Quartic linear search produced a step of 0.37726. Iteration 1 RMS(Cart)= 0.01009243 RMS(Int)= 0.00012960 Iteration 2 RMS(Cart)= 0.00014542 RMS(Int)= 0.00003217 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003217 ClnCor: largest displacement from symmetrization is 8.93D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68253 -0.00036 0.00122 -0.00061 0.00059 2.68312 R2 2.68429 0.00002 0.00222 0.00110 0.00332 2.68761 R3 1.91813 0.00060 0.00350 0.00220 0.00569 1.92382 R4 2.68253 -0.00036 0.00122 -0.00061 0.00059 2.68312 R5 2.68429 0.00002 0.00222 0.00110 0.00332 2.68761 R6 1.91813 0.00060 0.00350 0.00220 0.00569 1.92382 R7 2.53028 -0.00009 -0.00045 -0.00079 -0.00122 2.52906 R8 2.03642 -0.00002 0.00003 -0.00002 0.00001 2.03643 R9 2.03642 -0.00002 0.00003 -0.00002 0.00001 2.03643 A1 1.80576 -0.00037 0.00102 -0.00207 -0.00113 1.80463 A2 2.04304 0.00022 -0.00115 -0.00146 -0.00261 2.04043 A3 2.02738 0.00015 0.00054 -0.00267 -0.00210 2.02528 A4 1.91841 0.00065 -0.00037 0.00638 0.00591 1.92431 A5 1.80576 -0.00037 0.00102 -0.00207 -0.00113 1.80463 A6 2.04304 0.00022 -0.00115 -0.00146 -0.00261 2.04043 A7 2.02738 0.00015 0.00054 -0.00267 -0.00210 2.02528 A8 1.92505 0.00010 0.00007 0.00176 0.00178 1.92682 A9 2.10653 -0.00029 -0.00086 -0.00317 -0.00404 2.10249 A10 2.24970 0.00019 0.00058 0.00100 0.00157 2.25127 A11 1.92505 0.00010 0.00007 0.00176 0.00178 1.92682 A12 2.10653 -0.00029 -0.00086 -0.00317 -0.00404 2.10249 A13 2.24970 0.00019 0.00058 0.00100 0.00157 2.25127 D1 -0.27449 0.00024 0.00545 0.01721 0.02268 -0.25182 D2 -2.52856 0.00020 0.00469 0.02360 0.02831 -2.50024 D3 0.16671 -0.00021 -0.00320 -0.01094 -0.01413 0.15258 D4 -3.03567 -0.00029 -0.00670 -0.01741 -0.02408 -3.05974 D5 2.43032 -0.00013 -0.00348 -0.01653 -0.02002 2.41030 D6 -0.77206 -0.00021 -0.00698 -0.02300 -0.02997 -0.80202 D7 0.27449 -0.00024 -0.00545 -0.01721 -0.02268 0.25182 D8 2.52856 -0.00020 -0.00469 -0.02360 -0.02831 2.50024 D9 -0.16671 0.00021 0.00320 0.01094 0.01413 -0.15258 D10 3.03567 0.00029 0.00670 0.01741 0.02408 3.05974 D11 -2.43032 0.00013 0.00348 0.01653 0.02002 -2.41030 D12 0.77206 0.00021 0.00698 0.02300 0.02997 0.80202 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.07443 0.00010 0.00392 0.00733 0.01129 -3.06314 D15 3.07443 -0.00010 -0.00392 -0.00733 -0.01129 3.06314 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.041854 0.001800 NO RMS Displacement 0.010102 0.001200 NO Predicted change in Energy=-3.748590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.027530 -0.126655 -0.019039 2 6 0 0.018339 -0.053972 1.398203 3 7 0 1.362120 -0.126655 1.850893 4 6 0 2.120592 0.101392 0.669611 5 6 0 1.322314 0.101392 -0.404563 6 1 0 1.587263 0.179567 -1.446189 7 1 0 3.194370 0.179567 0.716355 8 1 0 1.608190 0.444140 2.657149 9 1 0 -0.728548 0.444140 -0.487197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.419845 0.000000 3 N 2.329758 1.419845 0.000000 4 C 2.267305 2.230349 1.422221 0.000000 5 C 1.422221 2.230349 2.267305 1.338320 0.000000 6 H 2.176715 3.256782 3.318917 2.183383 1.077633 7 H 3.318917 3.256782 2.176715 1.077633 2.183383 8 H 3.188004 2.088226 1.018040 2.080947 3.094072 9 H 1.018040 2.088226 3.188004 3.094072 2.080947 6 7 8 9 6 H 0.000000 7 H 2.694325 0.000000 8 H 4.111912 2.520446 0.000000 9 H 2.520446 4.111912 3.917558 0.000000 Stoichiometry C3H4N2(3) Framework group CS[SG(C),X(C2H4N2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.065278 -0.424007 1.164879 2 6 0 0.144652 -1.208192 0.000000 3 7 0 -0.065278 -0.424007 -1.164879 4 6 0 -0.065278 0.909025 -0.669160 5 6 0 -0.065278 0.909025 0.669160 6 1 0 -0.130925 1.744068 1.347163 7 1 0 -0.130925 1.744068 -1.347163 8 1 0 0.545586 -0.605593 -1.958779 9 1 0 0.545586 -0.605593 1.958779 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0520826 8.2952166 4.6096865 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 74 symmetry adapted basis functions of A" symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 19 alpha electrons 17 beta electrons nuclear repulsion energy 159.7550146214 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 3.46D-05 NBF= 85 74 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 85 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/125038/Gau-11067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001562 Ang= 0.18 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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") Beta Orbitals: Occupied (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") Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=121517171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -226.110824672 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001116483 0.001685113 0.000309578 2 6 0.001758917 -0.001656221 -0.001307149 3 7 -0.000618446 0.001685113 0.000979744 4 6 -0.000501471 -0.000120494 0.000427622 5 6 -0.000554087 -0.000120494 0.000356821 6 1 0.000038153 -0.000184136 -0.000051072 7 1 0.000059906 -0.000184136 -0.000021801 8 1 -0.000178102 -0.000552373 -0.001214599 9 1 0.001111611 -0.000552373 0.000520857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001758917 RMS 0.000871509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001315306 RMS 0.000490125 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.72D-05 DEPred=-3.75D-05 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 1.4270D+00 2.5519D-01 Trust test= 1.79D+00 RLast= 8.51D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.02039 0.02423 0.02454 0.02702 Eigenvalues --- 0.04222 0.11357 0.11803 0.15928 0.16364 Eigenvalues --- 0.22028 0.24200 0.36420 0.36432 0.39833 Eigenvalues --- 0.40171 0.40310 0.44160 0.44228 0.53350 Eigenvalues --- 1.36583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.94628359D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.56140 -3.56140 Iteration 1 RMS(Cart)= 0.08337986 RMS(Int)= 0.03030012 Iteration 2 RMS(Cart)= 0.02495033 RMS(Int)= 0.00387129 Iteration 3 RMS(Cart)= 0.00065471 RMS(Int)= 0.00381960 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00381960 ClnCor: largest displacement from symmetrization is 4.66D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68312 -0.00114 0.00211 -0.00149 -0.00094 2.68218 R2 2.68761 -0.00063 0.01183 0.01628 0.02878 2.71639 R3 1.92382 -0.00132 0.02027 0.02727 0.04754 1.97135 R4 2.68312 -0.00114 0.00211 -0.00149 -0.00094 2.68218 R5 2.68761 -0.00063 0.01183 0.01628 0.02878 2.71639 R6 1.92382 -0.00132 0.02027 0.02727 0.04754 1.97135 R7 2.52906 -0.00002 -0.00434 -0.00650 -0.00896 2.52009 R8 2.03643 0.00005 0.00005 0.00069 0.00074 2.03717 R9 2.03643 0.00005 0.00005 0.00069 0.00074 2.03717 A1 1.80463 -0.00029 -0.00402 0.00376 -0.00988 1.79474 A2 2.04043 0.00034 -0.00929 -0.00428 -0.01193 2.02850 A3 2.02528 0.00003 -0.00749 -0.00493 -0.00920 2.01607 A4 1.92431 0.00080 0.02103 0.03238 0.03895 1.96327 A5 1.80463 -0.00029 -0.00402 0.00376 -0.00988 1.79474 A6 2.04043 0.00034 -0.00929 -0.00428 -0.01193 2.02850 A7 2.02528 0.00003 -0.00749 -0.00493 -0.00920 2.01607 A8 1.92682 -0.00004 0.00633 0.00841 0.00910 1.93592 A9 2.10249 0.00002 -0.01437 -0.01752 -0.03050 2.07199 A10 2.25127 0.00003 0.00560 0.00608 0.01249 2.26376 A11 1.92682 -0.00004 0.00633 0.00841 0.00910 1.93592 A12 2.10249 0.00002 -0.01437 -0.01752 -0.03050 2.07199 A13 2.25127 0.00003 0.00560 0.00608 0.01249 2.26376 D1 -0.25182 0.00045 0.08076 0.18778 0.26919 0.01738 D2 -2.50024 0.00040 0.10084 0.19422 0.29754 -2.20271 D3 0.15258 -0.00036 -0.05031 -0.11533 -0.16292 -0.01034 D4 -3.05974 -0.00031 -0.08574 -0.15603 -0.23903 2.98441 D5 2.41030 -0.00012 -0.07130 -0.12136 -0.19268 2.21763 D6 -0.80202 -0.00007 -0.10673 -0.16206 -0.26878 -1.07081 D7 0.25182 -0.00045 -0.08076 -0.18778 -0.26919 -0.01738 D8 2.50024 -0.00040 -0.10084 -0.19422 -0.29754 2.20271 D9 -0.15258 0.00036 0.05031 0.11533 0.16292 0.01034 D10 3.05974 0.00031 0.08574 0.15603 0.23903 -2.98441 D11 -2.41030 0.00012 0.07130 0.12136 0.19268 -2.21763 D12 0.80202 0.00007 0.10673 0.16206 0.26878 1.07081 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.06314 -0.00005 0.04019 0.04636 0.08912 -2.97402 D15 3.06314 0.00005 -0.04019 -0.04636 -0.08912 2.97402 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001315 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.421832 0.001800 NO RMS Displacement 0.104843 0.001200 NO Predicted change in Energy=-3.101874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.029876 -0.121141 -0.036204 2 6 0 0.053498 -0.277196 1.372074 3 7 0 1.377879 -0.121141 1.858090 4 6 0 2.131799 0.120618 0.658328 5 6 0 1.336350 0.120618 -0.412039 6 1 0 1.591206 0.131792 -1.459446 7 1 0 3.208200 0.131792 0.716404 8 1 0 1.509725 0.578788 2.620306 9 1 0 -0.721671 0.578788 -0.382291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.419348 0.000000 3 N 2.360111 1.419348 0.000000 4 C 2.283344 2.233164 1.437453 0.000000 5 C 1.437453 2.233164 2.283344 1.333576 0.000000 6 H 2.171980 3.247971 3.333996 2.185711 1.078025 7 H 3.333996 3.247971 2.171980 1.078025 2.185711 8 H 3.149177 2.100331 1.043195 2.108614 3.071660 9 H 1.043195 2.100331 3.149177 3.071660 2.108614 6 7 8 9 6 H 0.000000 7 H 2.710902 0.000000 8 H 4.104975 2.590264 0.000000 9 H 2.590264 4.104975 3.740951 0.000000 Stoichiometry C3H4N2(3) Framework group CS[SG(C),X(C2H4N2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.031669 -0.424104 1.180055 2 6 0 -0.045975 -1.212656 0.000000 3 7 0 -0.031669 -0.424104 -1.180055 4 6 0 -0.031669 0.918590 -0.666788 5 6 0 -0.031669 0.918590 0.666788 6 1 0 -0.170000 1.736358 1.355451 7 1 0 -0.170000 1.736358 -1.355451 8 1 0 0.719627 -0.641199 -1.870475 9 1 0 0.719627 -0.641199 1.870475 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9223460 8.2099082 4.5848979 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 74 symmetry adapted basis functions of A" symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 19 alpha electrons 17 beta electrons nuclear repulsion energy 158.9852855194 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 3.43D-05 NBF= 85 74 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 85 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/125038/Gau-11067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 0.000000 0.000000 0.021533 Ang= 2.47 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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") Beta Orbitals: Occupied (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") Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0065 S= 1.0022 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=121517171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -226.110916751 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0043 = 0.0000 = 0.0000 = 1.0000 = 2.0075 S= 1.0025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0075, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.005510832 0.014214366 0.002724797 2 6 0.008641814 -0.002763735 -0.006422211 3 7 -0.004198472 0.014214366 0.004490725 4 6 -0.001150572 -0.004814506 0.012110783 5 6 -0.011927952 -0.004814506 -0.002391406 6 1 0.002006722 0.002058068 -0.000056235 7 1 0.000632639 0.002058068 -0.001905220 8 1 0.000346026 -0.010076060 -0.011551753 9 1 0.011160628 -0.010076060 0.003000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.014214366 RMS 0.007283435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015154779 RMS 0.004380758 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.21D-05 DEPred=-3.10D-04 R= 2.97D-01 Trust test= 2.97D-01 RLast= 8.57D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.02032 0.02470 0.02497 0.02823 Eigenvalues --- 0.04492 0.11153 0.11621 0.15694 0.16565 Eigenvalues --- 0.22203 0.24422 0.36420 0.36435 0.39837 Eigenvalues --- 0.40171 0.40727 0.44368 0.44419 0.53980 Eigenvalues --- 1.63038 RFO step: Lambda=-3.39101277D-04 EMin= 2.28007667D-03 Quartic linear search produced a step of -0.35366. Iteration 1 RMS(Cart)= 0.01808460 RMS(Int)= 0.00131263 Iteration 2 RMS(Cart)= 0.00038248 RMS(Int)= 0.00126092 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00126092 ClnCor: largest displacement from symmetrization is 4.51D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68218 -0.00597 0.00033 -0.00217 -0.00132 2.68086 R2 2.71639 -0.00791 -0.01018 -0.00066 -0.01106 2.70533 R3 1.97135 -0.01515 -0.01681 0.00535 -0.01146 1.95990 R4 2.68218 -0.00597 0.00033 -0.00217 -0.00132 2.68086 R5 2.71639 -0.00791 -0.01018 -0.00066 -0.01106 2.70533 R6 1.97135 -0.01515 -0.01681 0.00535 -0.01146 1.95990 R7 2.52009 0.00376 0.00317 0.00298 0.00553 2.52562 R8 2.03717 0.00055 -0.00026 0.00043 0.00017 2.03734 R9 2.03717 0.00055 -0.00026 0.00043 0.00017 2.03734 A1 1.79474 -0.00073 0.00350 -0.00231 0.00434 1.79908 A2 2.02850 0.00192 0.00422 0.00831 0.01187 2.04037 A3 2.01607 -0.00087 0.00326 0.00288 0.00500 2.02107 A4 1.96327 0.00290 -0.01378 0.00355 -0.00542 1.95785 A5 1.79474 -0.00073 0.00350 -0.00231 0.00434 1.79908 A6 2.02850 0.00192 0.00422 0.00831 0.01187 2.04037 A7 2.01607 -0.00087 0.00326 0.00288 0.00500 2.02107 A8 1.93592 -0.00073 -0.00322 -0.00016 -0.00156 1.93436 A9 2.07199 0.00262 0.01079 0.00017 0.01039 2.08238 A10 2.26376 -0.00172 -0.00442 -0.00026 -0.00511 2.25865 A11 1.93592 -0.00073 -0.00322 -0.00016 -0.00156 1.93436 A12 2.07199 0.00262 0.01079 0.00017 0.01039 2.08238 A13 2.26376 -0.00172 -0.00442 -0.00026 -0.00511 2.25865 D1 0.01738 0.00128 -0.09520 0.06897 -0.02639 -0.00902 D2 -2.20271 0.00173 -0.10523 0.06158 -0.04448 -2.24719 D3 -0.01034 -0.00074 0.05762 -0.04100 0.01572 0.00538 D4 2.98441 0.00012 0.08453 -0.04262 0.04112 3.02553 D5 2.21763 0.00059 0.06814 -0.03021 0.03792 2.25554 D6 -1.07081 0.00145 0.09506 -0.03182 0.06331 -1.00750 D7 -0.01738 -0.00128 0.09520 -0.06897 0.02639 0.00902 D8 2.20271 -0.00173 0.10523 -0.06158 0.04448 2.24719 D9 0.01034 0.00074 -0.05762 0.04100 -0.01572 -0.00538 D10 -2.98441 -0.00012 -0.08453 0.04262 -0.04112 -3.02553 D11 -2.21763 -0.00059 -0.06814 0.03021 -0.03792 -2.25554 D12 1.07081 -0.00145 -0.09506 0.03182 -0.06331 1.00750 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.97402 -0.00147 -0.03152 0.00180 -0.03042 -3.00444 D15 2.97402 0.00147 0.03152 -0.00180 0.03042 3.00444 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.015155 0.000450 NO RMS Force 0.004381 0.000300 NO Maximum Displacement 0.056664 0.001800 NO RMS Displacement 0.018033 0.001200 NO Predicted change in Energy=-4.129721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.029881 -0.118080 -0.032811 2 6 0 0.045615 -0.247211 1.377932 3 7 0 1.374629 -0.118080 1.857117 4 6 0 2.128825 0.112612 0.662360 5 6 0 1.331632 0.112612 -0.410354 6 1 0 1.591483 0.142696 -1.456253 7 1 0 3.205223 0.142696 0.715218 8 1 0 1.532031 0.557837 2.627835 9 1 0 -0.722446 0.557837 -0.405820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.418651 0.000000 3 N 2.354671 1.418651 0.000000 4 C 2.279582 2.231878 1.431599 0.000000 5 C 1.431599 2.231878 2.279582 1.336500 0.000000 6 H 2.173249 3.251821 3.330683 2.185900 1.078115 7 H 3.330683 3.251821 2.173249 1.078115 2.185900 8 H 3.158397 2.102330 1.037133 2.101780 3.077170 9 H 1.037133 2.102330 3.158397 3.077170 2.101780 6 7 8 9 6 H 0.000000 7 H 2.705446 0.000000 8 H 4.105563 2.574882 0.000000 9 H 2.574882 4.105563 3.779646 0.000000 Stoichiometry C3H4N2(3) Framework group CS[SG(C),X(C2H4N2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.035094 -0.422505 1.177336 2 6 0 -0.027658 -1.213958 0.000000 3 7 0 -0.035094 -0.422505 -1.177336 4 6 0 -0.035094 0.915518 -0.668250 5 6 0 -0.035094 0.915518 0.668250 6 1 0 -0.148980 1.740659 1.352723 7 1 0 -0.148980 1.740659 -1.352723 8 1 0 0.688179 -0.634357 -1.889823 9 1 0 0.688179 -0.634357 1.889823 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9674517 8.2255220 4.5897104 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 74 symmetry adapted basis functions of A" symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 19 alpha electrons 17 beta electrons nuclear repulsion energy 159.1995840315 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 3.45D-05 NBF= 85 74 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 85 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/125038/Gau-11067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000793 Ang= -0.09 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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") Beta Orbitals: Occupied (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") Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0076 S= 1.0025 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=121517171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -226.111484484 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0042 = 0.0000 = 0.0000 = 1.0000 = 2.0075 S= 1.0025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0075, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.005176922 0.010775194 0.002220184 2 6 0.007542482 -0.003001309 -0.005605236 3 7 -0.003618996 0.010775194 0.004316550 4 6 -0.001617461 -0.003117980 0.007205141 5 6 -0.007365456 -0.003117980 -0.000529439 6 1 0.001341353 0.001157331 0.000008933 7 1 0.000378330 0.001157331 -0.001286924 8 1 -0.000274292 -0.007313891 -0.009263768 9 1 0.008790961 -0.007313891 0.002934560 ------------------------------------------------------------------- Cartesian Forces: Max 0.010775194 RMS 0.005465506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011690432 RMS 0.003345996 Search for a local minimum. Step number 8 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.68D-04 DEPred=-4.13D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.4270D+00 4.5676D-01 Trust test= 1.37D+00 RLast= 1.52D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.01838 0.02028 0.02452 0.02489 Eigenvalues --- 0.04360 0.11279 0.11370 0.15097 0.15790 Eigenvalues --- 0.22187 0.24340 0.36420 0.36422 0.39770 Eigenvalues --- 0.40171 0.40659 0.41754 0.44419 0.52204 Eigenvalues --- 0.67396 RFO step: Lambda=-1.10224979D-03 EMin= 5.31574039D-03 Quartic linear search produced a step of 1.25208. Iteration 1 RMS(Cart)= 0.02340807 RMS(Int)= 0.00131644 Iteration 2 RMS(Cart)= 0.00110151 RMS(Int)= 0.00074292 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00074292 ClnCor: largest displacement from symmetrization is 5.28D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68086 -0.00538 -0.00165 -0.00950 -0.01152 2.66935 R2 2.70533 -0.00547 -0.01385 -0.00850 -0.02220 2.68313 R3 1.95990 -0.01169 -0.01435 0.00208 -0.01227 1.94763 R4 2.68086 -0.00538 -0.00165 -0.00950 -0.01152 2.66935 R5 2.70533 -0.00547 -0.01385 -0.00850 -0.02220 2.68313 R6 1.95990 -0.01169 -0.01435 0.00208 -0.01227 1.94763 R7 2.52562 0.00124 0.00692 0.00567 0.01303 2.53865 R8 2.03734 0.00035 0.00021 0.00091 0.00113 2.03847 R9 2.03734 0.00035 0.00021 0.00091 0.00113 2.03847 A1 1.79908 -0.00062 0.00543 -0.00180 0.00156 1.80064 A2 2.04037 0.00144 0.01486 0.02697 0.04156 2.08193 A3 2.02107 -0.00062 0.00626 0.00758 0.01343 2.03450 A4 1.95785 0.00234 -0.00678 0.00708 -0.00219 1.95566 A5 1.79908 -0.00062 0.00543 -0.00180 0.00156 1.80064 A6 2.04037 0.00144 0.01486 0.02697 0.04156 2.08193 A7 2.02107 -0.00062 0.00626 0.00758 0.01343 2.03450 A8 1.93436 -0.00055 -0.00196 -0.00095 -0.00391 1.93045 A9 2.08238 0.00174 0.01301 0.00701 0.01972 2.10211 A10 2.25865 -0.00110 -0.00640 -0.00403 -0.01083 2.24782 A11 1.93436 -0.00055 -0.00196 -0.00095 -0.00391 1.93045 A12 2.08238 0.00174 0.01301 0.00701 0.01972 2.10211 A13 2.25865 -0.00110 -0.00640 -0.00403 -0.01083 2.24782 D1 -0.00902 0.00125 -0.03305 0.15088 0.11827 0.10925 D2 -2.24719 0.00157 -0.05569 0.12360 0.06764 -2.17955 D3 0.00538 -0.00075 0.01968 -0.09009 -0.07052 -0.06514 D4 3.02553 -0.00014 0.05148 -0.07473 -0.02272 3.00281 D5 2.25554 0.00020 0.04747 -0.05106 -0.00389 2.25165 D6 -1.00750 0.00082 0.07927 -0.03570 0.04391 -0.96358 D7 0.00902 -0.00125 0.03305 -0.15088 -0.11827 -0.10925 D8 2.24719 -0.00157 0.05569 -0.12360 -0.06764 2.17955 D9 -0.00538 0.00075 -0.01968 0.09009 0.07052 0.06514 D10 -3.02553 0.00014 -0.05148 0.07473 0.02272 -3.00281 D11 -2.25554 -0.00020 -0.04747 0.05106 0.00389 -2.25165 D12 1.00750 -0.00082 -0.07927 0.03570 -0.04391 0.96358 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.00444 -0.00096 -0.03808 -0.01837 -0.05569 -3.06013 D15 3.00444 0.00096 0.03808 0.01837 0.05569 3.06013 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011690 0.000450 NO RMS Force 0.003346 0.000300 NO Maximum Displacement 0.099241 0.001800 NO RMS Displacement 0.023609 0.001200 NO Predicted change in Energy=-8.604356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.028999 -0.097910 -0.026090 2 6 0 0.057210 -0.299727 1.369315 3 7 0 1.368448 -0.097910 1.854334 4 6 0 2.125906 0.093951 0.668825 5 6 0 1.324599 0.093951 -0.409424 6 1 0 1.594993 0.147224 -1.452337 7 1 0 3.202486 0.147224 0.710727 8 1 0 1.525682 0.578057 2.616281 9 1 0 -0.713214 0.578057 -0.396409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.412557 0.000000 3 N 2.342829 1.412557 0.000000 4 C 2.272297 2.219273 1.419854 0.000000 5 C 1.419854 2.219273 2.272297 1.343396 0.000000 6 H 2.175229 3.244420 3.323475 2.187244 1.078711 7 H 3.323475 3.244420 2.175229 1.078711 2.187244 8 H 3.139441 2.117035 1.030640 2.094567 3.070779 9 H 1.030640 2.117035 3.139441 3.070779 2.094567 6 7 8 9 6 H 0.000000 7 H 2.694973 0.000000 8 H 4.091952 2.574572 0.000000 9 H 2.574572 4.091952 3.753525 0.000000 Stoichiometry C3H4N2(3) Framework group CS[SG(C),X(C2H4N2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.021070 -0.420055 1.171415 2 6 0 -0.110603 -1.204330 0.000000 3 7 0 -0.021070 -0.420055 -1.171415 4 6 0 -0.021070 0.908955 -0.671698 5 6 0 -0.021070 0.908955 0.671698 6 1 0 -0.089491 1.746957 1.347487 7 1 0 -0.089491 1.746957 -1.347487 8 1 0 0.695209 -0.647314 -1.876763 9 1 0 0.695209 -0.647314 1.876763 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0592544 8.2636649 4.6314201 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 74 symmetry adapted basis functions of A" symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 19 alpha electrons 17 beta electrons nuclear repulsion energy 159.7902501318 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 3.52D-05 NBF= 85 74 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 85 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/125038/Gau-11067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.000000 0.000000 0.015307 Ang= 1.75 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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") Beta Orbitals: Occupied (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") Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0075 S= 1.0025 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=121517171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -226.112613465 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0041 = 0.0000 = 0.0000 = 1.0000 = 2.0081 S= 1.0027 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0081, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.005109751 0.004330598 0.001627919 2 6 0.004429011 -0.000480389 -0.003291443 3 7 -0.003032527 0.004330598 0.004423059 4 6 -0.001348044 0.000071585 -0.000998351 5 6 0.000567110 0.000071585 0.001578706 6 1 0.000356836 -0.000199739 0.000039330 7 1 0.000065263 -0.000199739 -0.000353015 8 1 -0.001007859 -0.003962249 -0.005609029 9 1 0.005079961 -0.003962249 0.002582824 ------------------------------------------------------------------- Cartesian Forces: Max 0.005609029 RMS 0.002906165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006897567 RMS 0.001885491 Search for a local minimum. Step number 9 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.13D-03 DEPred=-8.60D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 1.4270D+00 7.6358D-01 Trust test= 1.31D+00 RLast= 2.55D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00527 0.02004 0.02018 0.02424 0.02496 Eigenvalues --- 0.04080 0.11481 0.11584 0.14752 0.15923 Eigenvalues --- 0.22170 0.24101 0.36415 0.36420 0.40061 Eigenvalues --- 0.40171 0.40603 0.40712 0.44379 0.48427 Eigenvalues --- 0.59215 RFO step: Lambda=-2.62879156D-04 EMin= 5.27102584D-03 Quartic linear search produced a step of 0.39989. Iteration 1 RMS(Cart)= 0.02088069 RMS(Int)= 0.00070775 Iteration 2 RMS(Cart)= 0.00052749 RMS(Int)= 0.00049863 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00049863 ClnCor: largest displacement from symmetrization is 4.44D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66935 -0.00384 -0.00461 -0.00579 -0.01061 2.65873 R2 2.68313 -0.00040 -0.00888 0.00409 -0.00469 2.67844 R3 1.94763 -0.00690 -0.00491 -0.00605 -0.01096 1.93667 R4 2.66935 -0.00384 -0.00461 -0.00579 -0.01061 2.65873 R5 2.68313 -0.00040 -0.00888 0.00409 -0.00469 2.67844 R6 1.94763 -0.00690 -0.00491 -0.00605 -0.01096 1.93667 R7 2.53865 -0.00233 0.00521 -0.00362 0.00185 2.54051 R8 2.03847 0.00004 0.00045 0.00020 0.00066 2.03913 R9 2.03847 0.00004 0.00045 0.00020 0.00066 2.03913 A1 1.80064 -0.00007 0.00062 -0.00201 -0.00280 1.79784 A2 2.08193 0.00019 0.01662 -0.00423 0.01250 2.09444 A3 2.03450 -0.00027 0.00537 -0.00590 -0.00047 2.03403 A4 1.95566 0.00099 -0.00088 0.00286 0.00007 1.95573 A5 1.80064 -0.00007 0.00062 -0.00201 -0.00280 1.79784 A6 2.08193 0.00019 0.01662 -0.00423 0.01250 2.09444 A7 2.03450 -0.00027 0.00537 -0.00590 -0.00047 2.03403 A8 1.93045 -0.00046 -0.00156 -0.00091 -0.00320 1.92725 A9 2.10211 0.00056 0.00789 0.00094 0.00894 2.11104 A10 2.24782 -0.00010 -0.00433 -0.00092 -0.00517 2.24265 A11 1.93045 -0.00046 -0.00156 -0.00091 -0.00320 1.92725 A12 2.10211 0.00056 0.00789 0.00094 0.00894 2.11104 A13 2.24782 -0.00010 -0.00433 -0.00092 -0.00517 2.24265 D1 0.10925 0.00052 0.04729 0.02364 0.07100 0.18025 D2 -2.17955 0.00081 0.02705 0.03718 0.06422 -2.11533 D3 -0.06514 -0.00025 -0.02820 -0.01390 -0.04196 -0.10710 D4 3.00281 -0.00024 -0.00908 -0.02556 -0.03433 2.96848 D5 2.25165 -0.00026 -0.00156 -0.02607 -0.02776 2.22389 D6 -0.96358 -0.00025 0.01756 -0.03774 -0.02013 -0.98372 D7 -0.10925 -0.00052 -0.04729 -0.02364 -0.07100 -0.18025 D8 2.17955 -0.00081 -0.02705 -0.03718 -0.06422 2.11533 D9 0.06514 0.00025 0.02820 0.01390 0.04196 0.10710 D10 -3.00281 0.00024 0.00908 0.02556 0.03433 -2.96848 D11 -2.25165 0.00026 0.00156 0.02607 0.02776 -2.22389 D12 0.96358 0.00025 -0.01756 0.03774 0.02013 0.98372 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.06013 -0.00005 -0.02227 0.01281 -0.00913 -3.06925 D15 3.06013 0.00005 0.02227 -0.01281 0.00913 3.06925 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006898 0.000450 NO RMS Force 0.001885 0.000300 NO Maximum Displacement 0.076973 0.001800 NO RMS Displacement 0.020987 0.001200 NO Predicted change in Energy=-2.723328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.028262 -0.090505 -0.020870 2 6 0 0.069422 -0.340459 1.360240 3 7 0 1.363662 -0.090505 1.852123 4 6 0 2.124905 0.089665 0.670180 5 6 0 1.323013 0.089665 -0.408857 6 1 0 1.598868 0.143446 -1.450672 7 1 0 3.202009 0.143446 0.706536 8 1 0 1.504442 0.599083 2.597073 9 1 0 -0.700949 0.599083 -0.370531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.406941 0.000000 3 N 2.333571 1.406941 0.000000 4 C 2.268511 2.210475 1.417371 0.000000 5 C 1.417371 2.210475 2.268511 1.344378 0.000000 6 H 2.178674 3.236447 3.319414 2.185777 1.079059 7 H 3.319414 3.236447 2.178674 1.079059 2.185777 8 H 3.111003 2.114658 1.024842 2.087438 3.054184 9 H 1.024842 2.114658 3.111003 3.054184 2.087438 6 7 8 9 6 H 0.000000 7 H 2.687677 0.000000 8 H 4.074403 2.581370 0.000000 9 H 2.581370 4.074403 3.697354 0.000000 Stoichiometry C3H4N2(3) Framework group CS[SG(C),X(C2H4N2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.012640 -0.421571 1.166786 2 6 0 -0.159176 -1.193983 0.000000 3 7 0 -0.012640 -0.421571 -1.166786 4 6 0 -0.012640 0.906704 -0.672189 5 6 0 -0.012640 0.906704 0.672189 6 1 0 -0.073680 1.749039 1.343839 7 1 0 -0.073680 1.749039 -1.343839 8 1 0 0.715521 -0.656323 -1.848677 9 1 0 0.715521 -0.656323 1.848677 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0850504 8.3102184 4.6665680 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 74 symmetry adapted basis functions of A" symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 19 alpha electrons 17 beta electrons nuclear repulsion energy 160.1973457477 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 3.52D-05 NBF= 85 74 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 85 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/125038/Gau-11067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000000 0.000000 0.007583 Ang= 0.87 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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") Beta Orbitals: Occupied (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") Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0081 S= 1.0027 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=121517171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -226.112885775 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0039 = 0.0000 = 0.0000 = 1.0000 = 2.0083 S= 1.0028 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0083, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003012440 0.000646378 -0.000221918 2 6 0.001101391 0.000765281 -0.000818505 3 7 -0.000656383 0.000646378 0.002948424 4 6 -0.000282349 0.000671591 -0.002438018 5 6 0.002252969 0.000671591 0.000973541 6 1 -0.000182739 -0.000310331 -0.000008458 7 1 -0.000044608 -0.000310331 0.000177413 8 1 -0.000601515 -0.001390278 -0.001670146 9 1 0.001425674 -0.001390278 0.001057667 ------------------------------------------------------------------- Cartesian Forces: Max 0.003012440 RMS 0.001289982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002230462 RMS 0.000682141 Search for a local minimum. Step number 10 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.72D-04 DEPred=-2.72D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.4270D+00 5.0021D-01 Trust test= 1.00D+00 RLast= 1.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00676 0.02018 0.02336 0.02418 0.02603 Eigenvalues --- 0.04056 0.11553 0.11616 0.14669 0.15938 Eigenvalues --- 0.22152 0.24275 0.35047 0.36420 0.36473 Eigenvalues --- 0.40171 0.40206 0.40590 0.44314 0.45155 Eigenvalues --- 0.55784 RFO step: Lambda=-5.43750748D-05 EMin= 6.76197156D-03 Quartic linear search produced a step of 0.05819. Iteration 1 RMS(Cart)= 0.00262618 RMS(Int)= 0.00002221 Iteration 2 RMS(Cart)= 0.00001115 RMS(Int)= 0.00001864 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001864 ClnCor: largest displacement from symmetrization is 6.61D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65873 -0.00082 -0.00062 -0.00097 -0.00160 2.65713 R2 2.67844 0.00131 -0.00027 0.00341 0.00314 2.68158 R3 1.93667 -0.00223 -0.00064 -0.00515 -0.00579 1.93088 R4 2.65873 -0.00082 -0.00062 -0.00097 -0.00160 2.65713 R5 2.67844 0.00131 -0.00027 0.00341 0.00314 2.68158 R6 1.93667 -0.00223 -0.00064 -0.00515 -0.00579 1.93088 R7 2.54051 -0.00126 0.00011 -0.00229 -0.00217 2.53834 R8 2.03913 -0.00005 0.00004 -0.00008 -0.00004 2.03909 R9 2.03913 -0.00005 0.00004 -0.00008 -0.00004 2.03909 A1 1.79784 -0.00033 -0.00016 -0.00104 -0.00126 1.79659 A2 2.09444 -0.00009 0.00073 -0.00485 -0.00412 2.09031 A3 2.03403 0.00017 -0.00003 -0.00253 -0.00256 2.03147 A4 1.95573 0.00069 0.00000 0.00368 0.00361 1.95934 A5 1.79784 -0.00033 -0.00016 -0.00104 -0.00126 1.79659 A6 2.09444 -0.00009 0.00073 -0.00485 -0.00412 2.09031 A7 2.03403 0.00017 -0.00003 -0.00253 -0.00256 2.03147 A8 1.92725 0.00000 -0.00019 0.00075 0.00053 1.92778 A9 2.11104 -0.00022 0.00052 -0.00126 -0.00074 2.11031 A10 2.24265 0.00020 -0.00030 0.00009 -0.00021 2.24244 A11 1.92725 0.00000 -0.00019 0.00075 0.00053 1.92778 A12 2.11104 -0.00022 0.00052 -0.00126 -0.00074 2.11031 A13 2.24265 0.00020 -0.00030 0.00009 -0.00021 2.24244 D1 0.18025 -0.00015 0.00413 -0.01460 -0.01047 0.16978 D2 -2.11533 0.00001 0.00374 -0.00602 -0.00229 -2.11762 D3 -0.10710 0.00014 -0.00244 0.00888 0.00643 -0.10067 D4 2.96848 -0.00001 -0.00200 0.00262 0.00062 2.96910 D5 2.22389 -0.00015 -0.00162 -0.00073 -0.00235 2.22154 D6 -0.98372 -0.00030 -0.00117 -0.00698 -0.00816 -0.99187 D7 -0.18025 0.00015 -0.00413 0.01460 0.01047 -0.16978 D8 2.11533 -0.00001 -0.00374 0.00602 0.00229 2.11762 D9 0.10710 -0.00014 0.00244 -0.00888 -0.00643 0.10067 D10 -2.96848 0.00001 0.00200 -0.00262 -0.00062 -2.96910 D11 -2.22389 0.00015 0.00162 0.00073 0.00235 -2.22154 D12 0.98372 0.00030 0.00117 0.00698 0.00816 0.99187 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.06925 0.00019 -0.00053 0.00692 0.00639 -3.06286 D15 3.06925 -0.00019 0.00053 -0.00692 -0.00639 3.06286 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002230 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.009383 0.001800 NO RMS Displacement 0.002628 0.001200 NO Predicted change in Energy=-2.777604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.029215 -0.092254 -0.021053 2 6 0 0.069294 -0.335494 1.360335 3 7 0 1.363563 -0.092254 1.853088 4 6 0 2.124642 0.091897 0.669661 5 6 0 1.323434 0.091897 -0.408455 6 1 0 1.599649 0.142732 -1.450301 7 1 0 3.201880 0.142732 0.705682 8 1 0 1.502867 0.596831 2.594566 9 1 0 -0.699003 0.596831 -0.368300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.406095 0.000000 3 N 2.335002 1.406095 0.000000 4 C 2.269383 2.210011 1.419033 0.000000 5 C 1.419033 2.210011 2.269383 1.343230 0.000000 6 H 2.179718 3.235794 3.320141 2.184592 1.079038 7 H 3.320141 3.235794 2.179718 1.079038 2.184592 8 H 3.108629 2.108954 1.021780 2.084903 3.050457 9 H 1.021780 2.108954 3.108629 3.050457 2.084903 6 7 8 9 6 H 0.000000 7 H 2.686151 0.000000 8 H 4.071428 2.580839 0.000000 9 H 2.580839 4.071428 3.691450 0.000000 Stoichiometry C3H4N2(3) Framework group CS[SG(C),X(C2H4N2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.013812 -0.422386 1.167501 2 6 0 -0.151535 -1.193798 0.000000 3 7 0 -0.013812 -0.422386 -1.167501 4 6 0 -0.013812 0.907182 -0.671615 5 6 0 -0.013812 0.907182 0.671615 6 1 0 -0.080244 1.749233 1.343075 7 1 0 -0.080244 1.749233 -1.343075 8 1 0 0.714403 -0.654225 -1.845725 9 1 0 0.714403 -0.654225 1.845725 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0844896 8.3130084 4.6653842 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 74 symmetry adapted basis functions of A" symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 19 alpha electrons 17 beta electrons nuclear repulsion energy 160.2194521981 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 3.50D-05 NBF= 85 74 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 85 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/125038/Gau-11067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001461 Ang= -0.17 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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") Beta Orbitals: Occupied (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") Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0082 S= 1.0027 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=121517171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -226.112916518 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0038 = 0.0000 = 0.0000 = 1.0000 = 2.0081 S= 1.0027 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0081, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000827967 -0.000170885 -0.000087601 2 6 0.000204652 -0.000122644 -0.000152088 3 7 -0.000154931 -0.000170885 0.000818047 4 6 -0.000062355 0.000243102 -0.001474442 5 6 0.001393796 0.000243102 0.000484975 6 1 -0.000216786 -0.000157346 -0.000019544 7 1 -0.000043813 -0.000157346 0.000213210 8 1 -0.000135801 0.000146451 0.000122846 9 1 -0.000156794 0.000146451 0.000094598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474442 RMS 0.000481242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000807180 RMS 0.000237290 Search for a local minimum. Step number 11 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.07D-05 DEPred=-2.78D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 1.4270D+00 7.9410D-02 Trust test= 1.11D+00 RLast= 2.65D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00670 0.02019 0.02137 0.02420 0.02525 Eigenvalues --- 0.04099 0.11562 0.11651 0.15423 0.15927 Eigenvalues --- 0.22159 0.23374 0.36319 0.36420 0.36659 Eigenvalues --- 0.40171 0.40607 0.40651 0.44324 0.46277 Eigenvalues --- 0.54130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-4.74746853D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12249 -0.12249 Iteration 1 RMS(Cart)= 0.00500135 RMS(Int)= 0.00002748 Iteration 2 RMS(Cart)= 0.00002789 RMS(Int)= 0.00000723 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000723 ClnCor: largest displacement from symmetrization is 8.42D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65713 0.00000 -0.00020 -0.00032 -0.00052 2.65661 R2 2.68158 0.00081 0.00038 0.00301 0.00340 2.68498 R3 1.93088 0.00017 -0.00071 0.00091 0.00021 1.93109 R4 2.65713 0.00000 -0.00020 -0.00032 -0.00052 2.65661 R5 2.68158 0.00081 0.00038 0.00301 0.00340 2.68498 R6 1.93088 0.00017 -0.00071 0.00091 0.00021 1.93109 R7 2.53834 -0.00057 -0.00027 -0.00083 -0.00110 2.53724 R8 2.03909 -0.00004 0.00000 0.00000 -0.00001 2.03908 R9 2.03909 -0.00004 0.00000 0.00000 -0.00001 2.03908 A1 1.79659 -0.00016 -0.00015 -0.00247 -0.00264 1.79394 A2 2.09031 -0.00003 -0.00050 -0.00090 -0.00141 2.08891 A3 2.03147 0.00017 -0.00031 0.00020 -0.00012 2.03135 A4 1.95934 0.00020 0.00044 0.00213 0.00255 1.96190 A5 1.79659 -0.00016 -0.00015 -0.00247 -0.00264 1.79394 A6 2.09031 -0.00003 -0.00050 -0.00090 -0.00141 2.08891 A7 2.03147 0.00017 -0.00031 0.00020 -0.00012 2.03135 A8 1.92778 0.00006 0.00007 0.00027 0.00033 1.92811 A9 2.11031 -0.00027 -0.00009 -0.00212 -0.00221 2.10810 A10 2.24244 0.00020 -0.00003 0.00155 0.00152 2.24397 A11 1.92778 0.00006 0.00007 0.00027 0.00033 1.92811 A12 2.11031 -0.00027 -0.00009 -0.00212 -0.00221 2.10810 A13 2.24244 0.00020 -0.00003 0.00155 0.00152 2.24397 D1 0.16978 0.00008 -0.00128 0.01168 0.01041 0.18018 D2 -2.11762 0.00002 -0.00028 0.01449 0.01421 -2.10341 D3 -0.10067 -0.00003 0.00079 -0.00673 -0.00594 -0.10660 D4 2.96910 -0.00006 0.00008 -0.01065 -0.01056 2.95854 D5 2.22154 -0.00009 -0.00029 -0.01001 -0.01029 2.21125 D6 -0.99187 -0.00012 -0.00100 -0.01392 -0.01491 -1.00679 D7 -0.16978 -0.00008 0.00128 -0.01168 -0.01041 -0.18018 D8 2.11762 -0.00002 0.00028 -0.01449 -0.01421 2.10341 D9 0.10067 0.00003 -0.00079 0.00673 0.00594 0.10660 D10 -2.96910 0.00006 -0.00008 0.01065 0.01056 -2.95854 D11 -2.22154 0.00009 0.00029 0.01001 0.01029 -2.21125 D12 0.99187 0.00012 0.00100 0.01392 0.01491 1.00679 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.06286 0.00006 0.00078 0.00449 0.00528 -3.05758 D15 3.06286 -0.00006 -0.00078 -0.00449 -0.00528 3.05758 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000807 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.015222 0.001800 NO RMS Displacement 0.005005 0.001200 NO Predicted change in Energy=-9.571764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.029777 -0.092143 -0.021596 2 6 0 0.072766 -0.343549 1.357755 3 7 0 1.363921 -0.092143 1.853782 4 6 0 2.125471 0.093167 0.668683 5 6 0 1.324610 0.093167 -0.408967 6 1 0 1.599414 0.140098 -1.451366 7 1 0 3.202831 0.140098 0.706213 8 1 0 1.496211 0.602112 2.591865 9 1 0 -0.698336 0.602112 -0.361147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.405819 0.000000 3 N 2.336543 1.405819 0.000000 4 C 2.270664 2.208877 1.420830 0.000000 5 C 1.420830 2.208877 2.270664 1.342649 0.000000 6 H 2.180009 3.233532 3.321655 2.184844 1.079034 7 H 3.321655 3.233532 2.180009 1.079034 2.184844 8 H 3.104964 2.107960 1.021889 2.086534 3.048518 9 H 1.021889 2.107960 3.104964 3.048518 2.086534 6 7 8 9 6 H 0.000000 7 H 2.688139 0.000000 8 H 4.070850 2.584897 0.000000 9 H 2.584897 4.070850 3.679173 0.000000 Stoichiometry C3H4N2(3) Framework group CS[SG(C),X(C2H4N2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.012532 -0.423301 1.168272 2 6 0 -0.158407 -1.191540 0.000000 3 7 0 -0.012532 -0.423301 -1.168272 4 6 0 -0.012532 0.907790 -0.671325 5 6 0 -0.012532 0.907790 0.671325 6 1 0 -0.083326 1.748455 1.344070 7 1 0 -0.083326 1.748455 -1.344070 8 1 0 0.721470 -0.657466 -1.839587 9 1 0 0.721470 -0.657466 1.839587 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0780352 8.3071325 4.6657822 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 74 symmetry adapted basis functions of A" symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 19 alpha electrons 17 beta electrons nuclear repulsion energy 160.1843203006 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 3.50D-05 NBF= 85 74 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 85 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/125038/Gau-11067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000723 Ang= 0.08 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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") Beta Orbitals: Occupied (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") Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0081 S= 1.0027 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=121517171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -226.112924155 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0038 = 0.0000 = 0.0000 = 1.0000 = 2.0081 S= 1.0027 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0081, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000255439 -0.000248123 0.000020755 2 6 -0.000300129 0.000098833 0.000223042 3 7 0.000053802 -0.000248123 -0.000250570 4 6 -0.000015156 0.000047116 -0.000155350 5 6 0.000144376 0.000047116 0.000059319 6 1 -0.000032079 0.000024169 0.000003619 7 1 -0.000012718 0.000024169 0.000029672 8 1 0.000015435 0.000127421 0.000118457 9 1 -0.000108971 0.000127421 -0.000048945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300129 RMS 0.000138980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222292 RMS 0.000077067 Search for a local minimum. Step number 12 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -7.64D-06 DEPred=-9.57D-06 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 4.11D-02 DXNew= 1.4270D+00 1.2336D-01 Trust test= 7.98D-01 RLast= 4.11D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00885 0.01957 0.02020 0.02422 0.02501 Eigenvalues --- 0.04130 0.11523 0.11523 0.14835 0.15917 Eigenvalues --- 0.22158 0.25142 0.35202 0.36420 0.36455 Eigenvalues --- 0.40130 0.40171 0.40624 0.42942 0.44313 Eigenvalues --- 0.53573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.37788099D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82431 0.21054 -0.03485 Iteration 1 RMS(Cart)= 0.00136258 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 1.34D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65661 0.00007 0.00004 0.00045 0.00048 2.65710 R2 2.68498 0.00004 -0.00049 0.00070 0.00021 2.68519 R3 1.93109 0.00018 -0.00024 0.00062 0.00038 1.93147 R4 2.65661 0.00007 0.00004 0.00045 0.00048 2.65710 R5 2.68498 0.00004 -0.00049 0.00070 0.00021 2.68519 R6 1.93109 0.00018 -0.00024 0.00062 0.00038 1.93147 R7 2.53724 -0.00016 0.00012 -0.00062 -0.00050 2.53673 R8 2.03908 -0.00001 0.00000 -0.00006 -0.00006 2.03902 R9 2.03908 -0.00001 0.00000 -0.00006 -0.00006 2.03902 A1 1.79394 0.00013 0.00042 0.00028 0.00069 1.79464 A2 2.08891 -0.00006 0.00010 -0.00130 -0.00120 2.08771 A3 2.03135 -0.00008 -0.00007 -0.00065 -0.00072 2.03063 A4 1.96190 -0.00022 -0.00032 -0.00015 -0.00048 1.96142 A5 1.79394 0.00013 0.00042 0.00028 0.00069 1.79464 A6 2.08891 -0.00006 0.00010 -0.00130 -0.00120 2.08771 A7 2.03135 -0.00008 -0.00007 -0.00065 -0.00072 2.03063 A8 1.92811 -0.00002 -0.00004 0.00013 0.00009 1.92820 A9 2.10810 -0.00002 0.00036 -0.00081 -0.00045 2.10765 A10 2.24397 0.00004 -0.00028 0.00063 0.00036 2.24433 A11 1.92811 -0.00002 -0.00004 0.00013 0.00009 1.92820 A12 2.10810 -0.00002 0.00036 -0.00081 -0.00045 2.10765 A13 2.24397 0.00004 -0.00028 0.00063 0.00036 2.24433 D1 0.18018 -0.00007 -0.00219 -0.00317 -0.00537 0.17482 D2 -2.10341 -0.00003 -0.00258 -0.00149 -0.00407 -2.10748 D3 -0.10660 0.00002 0.00127 0.00185 0.00311 -0.10349 D4 2.95854 0.00003 0.00188 0.00131 0.00319 2.96173 D5 2.21125 0.00000 0.00173 -0.00018 0.00155 2.21280 D6 -1.00679 0.00000 0.00234 -0.00071 0.00163 -1.00516 D7 -0.18018 0.00007 0.00219 0.00317 0.00537 -0.17482 D8 2.10341 0.00003 0.00258 0.00149 0.00407 2.10748 D9 0.10660 -0.00002 -0.00127 -0.00185 -0.00311 0.10349 D10 -2.95854 -0.00003 -0.00188 -0.00131 -0.00319 -2.96173 D11 -2.21125 0.00000 -0.00173 0.00018 -0.00155 -2.21280 D12 1.00679 0.00000 -0.00234 0.00071 -0.00163 1.00516 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.05758 0.00000 -0.00071 0.00067 -0.00004 -3.05762 D15 3.05758 0.00000 0.00071 -0.00067 0.00004 3.05762 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.005283 0.001800 NO RMS Displacement 0.001362 0.001200 NO Predicted change in Energy=-1.144132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.029702 -0.092917 -0.021685 2 6 0 0.071536 -0.340754 1.358669 3 7 0 1.364027 -0.092917 1.853736 4 6 0 2.125437 0.093217 0.668542 5 6 0 1.324735 0.093217 -0.408893 6 1 0 1.599134 0.140687 -1.451344 7 1 0 3.202729 0.140687 0.706476 8 1 0 1.497595 0.600848 2.592328 9 1 0 -0.698380 0.600848 -0.362606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.406076 0.000000 3 N 2.336597 1.406076 0.000000 4 C 2.270613 2.209778 1.420943 0.000000 5 C 1.420943 2.209778 2.270613 1.342382 0.000000 6 H 2.179817 3.234427 3.321657 2.184757 1.079005 7 H 3.321657 3.234427 2.179817 1.079005 2.184757 8 H 3.105964 2.107646 1.022090 2.086343 3.048754 9 H 1.022090 2.107646 3.105964 3.048754 2.086343 6 7 8 9 6 H 0.000000 7 H 2.688439 0.000000 8 H 4.071037 2.583731 0.000000 9 H 2.583731 4.071037 3.681568 0.000000 Stoichiometry C3H4N2(3) Framework group CS[SG(C),X(C2H4N2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.013218 -0.423168 1.168299 2 6 0 -0.154852 -1.192627 0.000000 3 7 0 -0.013218 -0.423168 -1.168299 4 6 0 -0.013218 0.907983 -0.671191 5 6 0 -0.013218 0.907983 0.671191 6 1 0 -0.083956 1.748387 1.344220 7 1 0 -0.083956 1.748387 -1.344220 8 1 0 0.720344 -0.656232 -1.840784 9 1 0 0.720344 -0.656232 1.840784 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0746019 8.3079938 4.6641579 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 74 symmetry adapted basis functions of A" symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 19 alpha electrons 17 beta electrons nuclear repulsion energy 160.1705247002 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 3.50D-05 NBF= 85 74 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 85 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/125038/Gau-11067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000555 Ang= -0.06 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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") Beta Orbitals: Occupied (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") Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0081 S= 1.0027 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=121517171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -226.112925160 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0038 = 0.0000 = 0.0000 = 1.0000 = 2.0081 S= 1.0027 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0081, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000019995 -0.000003239 0.000029319 2 6 0.000037076 -0.000019553 -0.000027553 3 7 -0.000022305 -0.000003239 -0.000027601 4 6 -0.000013660 -0.000013565 0.000011449 5 6 -0.000014903 -0.000013565 0.000009777 6 1 -0.000015952 0.000013592 -0.000000043 7 1 -0.000004560 0.000013592 0.000015287 8 1 0.000017206 0.000012989 0.000008208 9 1 -0.000002896 0.000012989 -0.000018842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037076 RMS 0.000017215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032418 RMS 0.000012345 Search for a local minimum. Step number 13 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.00D-06 DEPred=-1.14D-06 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 1.4270D+00 3.6418D-02 Trust test= 8.78D-01 RLast= 1.21D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00904 0.02020 0.02169 0.02423 0.02509 Eigenvalues --- 0.04134 0.11520 0.11639 0.14411 0.15917 Eigenvalues --- 0.22161 0.25663 0.36369 0.36420 0.37511 Eigenvalues --- 0.40171 0.40624 0.40928 0.44319 0.44990 Eigenvalues --- 0.53993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.32204917D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93082 0.06222 -0.00621 0.01317 Iteration 1 RMS(Cart)= 0.00014038 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 4.13D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65710 -0.00002 -0.00001 -0.00005 -0.00006 2.65704 R2 2.68519 -0.00003 -0.00008 -0.00001 -0.00009 2.68510 R3 1.93147 0.00002 0.00005 0.00001 0.00005 1.93152 R4 2.65710 -0.00002 -0.00001 -0.00005 -0.00006 2.65704 R5 2.68519 -0.00003 -0.00008 -0.00001 -0.00009 2.68510 R6 1.93147 0.00002 0.00005 0.00001 0.00005 1.93152 R7 2.53673 0.00000 0.00007 -0.00004 0.00003 2.53676 R8 2.03902 0.00000 0.00000 -0.00001 -0.00001 2.03902 R9 2.03902 0.00000 0.00000 -0.00001 -0.00001 2.03902 A1 1.79464 0.00000 -0.00001 -0.00001 -0.00002 1.79461 A2 2.08771 0.00001 0.00015 0.00003 0.00017 2.08788 A3 2.03063 -0.00001 0.00008 -0.00015 -0.00006 2.03057 A4 1.96142 0.00001 -0.00003 0.00002 -0.00001 1.96141 A5 1.79464 0.00000 -0.00001 -0.00001 -0.00002 1.79461 A6 2.08771 0.00001 0.00015 0.00003 0.00017 2.08788 A7 2.03063 -0.00001 0.00008 -0.00015 -0.00006 2.03057 A8 1.92820 0.00000 -0.00002 0.00000 -0.00002 1.92819 A9 2.10765 -0.00001 0.00006 -0.00010 -0.00005 2.10761 A10 2.24433 0.00001 -0.00003 0.00012 0.00008 2.24441 A11 1.92820 0.00000 -0.00002 0.00000 -0.00002 1.92819 A12 2.10765 -0.00001 0.00006 -0.00010 -0.00005 2.10761 A13 2.24433 0.00001 -0.00003 0.00012 0.00008 2.24441 D1 0.17482 0.00001 0.00044 0.00002 0.00045 0.17527 D2 -2.10748 0.00001 0.00021 0.00021 0.00042 -2.10705 D3 -0.10349 0.00000 -0.00026 -0.00001 -0.00027 -0.10376 D4 2.96173 0.00000 -0.00016 0.00018 0.00002 2.96175 D5 2.21280 0.00000 0.00000 -0.00010 -0.00010 2.21270 D6 -1.00516 0.00001 0.00010 0.00009 0.00019 -1.00498 D7 -0.17482 -0.00001 -0.00044 -0.00002 -0.00045 -0.17527 D8 2.10748 -0.00001 -0.00021 -0.00021 -0.00042 2.10705 D9 0.10349 0.00000 0.00026 0.00001 0.00027 0.10376 D10 -2.96173 0.00000 0.00016 -0.00018 -0.00002 -2.96175 D11 -2.21280 0.00000 0.00000 0.00010 0.00010 -2.21270 D12 1.00516 -0.00001 -0.00010 -0.00009 -0.00019 1.00498 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.05762 0.00000 -0.00012 -0.00019 -0.00031 -3.05793 D15 3.05762 0.00000 0.00012 0.00019 0.00031 3.05793 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000468 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-2.128969D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4061 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4209 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0221 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4061 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4209 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0221 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3424 -DE/DX = 0.0 ! ! R8 R(4,7) 1.079 -DE/DX = 0.0 ! ! R9 R(5,6) 1.079 -DE/DX = 0.0 ! ! A1 A(2,1,5) 102.8251 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.6168 -DE/DX = 0.0 ! ! A3 A(5,1,9) 116.3464 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.3812 -DE/DX = 0.0 ! ! A5 A(2,3,4) 102.8251 -DE/DX = 0.0 ! ! A6 A(2,3,8) 119.6168 -DE/DX = 0.0 ! ! A7 A(4,3,8) 116.3464 -DE/DX = 0.0 ! ! A8 A(3,4,5) 110.4777 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.7596 -DE/DX = 0.0 ! ! A10 A(5,4,7) 128.5905 -DE/DX = 0.0 ! ! A11 A(1,5,4) 110.4777 -DE/DX = 0.0 ! ! A12 A(1,5,6) 120.7596 -DE/DX = 0.0 ! ! A13 A(4,5,6) 128.5905 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 10.0163 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -120.7495 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -5.9297 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 169.6949 -DE/DX = 0.0 ! ! D5 D(9,1,5,4) 126.784 -DE/DX = 0.0 ! ! D6 D(9,1,5,6) -57.5915 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -10.0163 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 120.7495 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 5.9297 -DE/DX = 0.0 ! ! D10 D(2,3,4,7) -169.6949 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) -126.784 -DE/DX = 0.0 ! ! D12 D(8,3,4,7) 57.5915 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -175.1886 -DE/DX = 0.0 ! ! D15 D(7,4,5,1) 175.1886 -DE/DX = 0.0 ! ! D16 D(7,4,5,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.029702 -0.092917 -0.021685 2 6 0 0.071536 -0.340754 1.358669 3 7 0 1.364027 -0.092917 1.853736 4 6 0 2.125437 0.093217 0.668542 5 6 0 1.324735 0.093217 -0.408893 6 1 0 1.599134 0.140687 -1.451344 7 1 0 3.202729 0.140687 0.706476 8 1 0 1.497595 0.600848 2.592328 9 1 0 -0.698380 0.600848 -0.362606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.406076 0.000000 3 N 2.336597 1.406076 0.000000 4 C 2.270613 2.209778 1.420943 0.000000 5 C 1.420943 2.209778 2.270613 1.342382 0.000000 6 H 2.179817 3.234427 3.321657 2.184757 1.079005 7 H 3.321657 3.234427 2.179817 1.079005 2.184757 8 H 3.105964 2.107646 1.022090 2.086343 3.048754 9 H 1.022090 2.107646 3.105964 3.048754 2.086343 6 7 8 9 6 H 0.000000 7 H 2.688439 0.000000 8 H 4.071037 2.583731 0.000000 9 H 2.583731 4.071037 3.681568 0.000000 Stoichiometry C3H4N2(3) Framework group CS[SG(C),X(C2H4N2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.013218 -0.423168 1.168299 2 6 0 -0.154852 -1.192627 0.000000 3 7 0 -0.013218 -0.423168 -1.168299 4 6 0 -0.013218 0.907983 -0.671191 5 6 0 -0.013218 0.907983 0.671191 6 1 0 -0.083956 1.748387 1.344220 7 1 0 -0.083956 1.748387 -1.344220 8 1 0 0.720344 -0.656232 -1.840784 9 1 0 0.720344 -0.656232 1.840784 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0746019 8.3079938 4.6641579 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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") Beta Orbitals: Occupied (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") The electronic state is 3-A'. Alpha occ. eigenvalues -- -14.34616 -14.34615 -10.23193 -10.20718 -10.20637 Alpha occ. eigenvalues -- -1.00404 -0.89135 -0.74804 -0.63491 -0.59772 Alpha occ. eigenvalues -- -0.53503 -0.49703 -0.47171 -0.42910 -0.39671 Alpha occ. eigenvalues -- -0.30367 -0.29679 -0.25792 -0.13174 Alpha virt. eigenvalues -- -0.00103 0.00832 0.02024 0.02616 0.04642 Alpha virt. eigenvalues -- 0.05038 0.06283 0.07799 0.08709 0.09015 Alpha virt. eigenvalues -- 0.11075 0.12985 0.14841 0.15140 0.16437 Alpha virt. eigenvalues -- 0.16545 0.18138 0.18498 0.19740 0.21172 Alpha virt. eigenvalues -- 0.21691 0.22920 0.23737 0.25304 0.25375 Alpha virt. eigenvalues -- 0.26684 0.32567 0.33509 0.38398 0.41487 Alpha virt. eigenvalues -- 0.45093 0.47035 0.47540 0.51895 0.53866 Alpha virt. eigenvalues -- 0.54465 0.59520 0.60207 0.60707 0.62544 Alpha virt. eigenvalues -- 0.63908 0.65119 0.67353 0.70568 0.72289 Alpha virt. eigenvalues -- 0.73488 0.74393 0.76596 0.77358 0.79171 Alpha virt. eigenvalues -- 0.81238 0.84888 0.86422 0.88046 0.93012 Alpha virt. eigenvalues -- 0.93134 0.96951 1.09710 1.13898 1.17541 Alpha virt. eigenvalues -- 1.18401 1.19537 1.21324 1.22784 1.29567 Alpha virt. eigenvalues -- 1.32323 1.34393 1.35060 1.39538 1.41486 Alpha virt. eigenvalues -- 1.48191 1.53504 1.53807 1.67236 1.69177 Alpha virt. eigenvalues -- 1.71066 1.77669 1.80049 1.86231 1.86819 Alpha virt. eigenvalues -- 1.93630 2.02011 2.02472 2.05281 2.11108 Alpha virt. eigenvalues -- 2.26486 2.39649 2.42246 2.54598 2.55838 Alpha virt. eigenvalues -- 2.63337 2.66240 2.70713 2.72125 2.78034 Alpha virt. eigenvalues -- 2.92048 2.95234 3.03660 3.06153 3.08132 Alpha virt. eigenvalues -- 3.12340 3.26052 3.29242 3.31984 3.32284 Alpha virt. eigenvalues -- 3.36694 3.39663 3.42778 3.43270 3.48004 Alpha virt. eigenvalues -- 3.50534 3.55573 3.61059 3.63166 3.66021 Alpha virt. eigenvalues -- 3.66681 3.85022 3.97766 4.03127 4.08742 Alpha virt. eigenvalues -- 4.54489 4.65494 4.86777 4.87883 4.94151 Alpha virt. eigenvalues -- 5.06146 5.06435 5.08135 5.11310 5.15806 Alpha virt. eigenvalues -- 5.21022 5.27996 5.35804 5.36848 5.38866 Alpha virt. eigenvalues -- 23.74970 23.86202 24.14089 35.53848 35.61438 Beta occ. eigenvalues -- -14.34163 -14.34162 -10.20642 -10.20562 -10.20431 Beta occ. eigenvalues -- -0.98972 -0.88152 -0.73566 -0.61217 -0.59096 Beta occ. eigenvalues -- -0.51135 -0.48435 -0.46009 -0.42188 -0.38035 Beta occ. eigenvalues -- -0.28444 -0.23674 Beta virt. eigenvalues -- -0.10924 -0.00836 0.01080 0.01518 0.02307 Beta virt. eigenvalues -- 0.03003 0.04728 0.05427 0.07082 0.08064 Beta virt. eigenvalues -- 0.08817 0.09458 0.11068 0.13492 0.14832 Beta virt. eigenvalues -- 0.15467 0.16512 0.17240 0.18757 0.18764 Beta virt. eigenvalues -- 0.20179 0.21341 0.22203 0.24374 0.24718 Beta virt. eigenvalues -- 0.25769 0.25819 0.26888 0.33403 0.36000 Beta virt. eigenvalues -- 0.39515 0.42376 0.45838 0.47970 0.49240 Beta virt. eigenvalues -- 0.54169 0.54808 0.56041 0.60658 0.61239 Beta virt. eigenvalues -- 0.61648 0.64162 0.64649 0.67045 0.68110 Beta virt. eigenvalues -- 0.71467 0.73216 0.74162 0.75180 0.77205 Beta virt. eigenvalues -- 0.77838 0.81163 0.81415 0.87070 0.87522 Beta virt. eigenvalues -- 0.91274 0.93419 0.94144 0.99022 1.10004 Beta virt. eigenvalues -- 1.15098 1.18458 1.19476 1.20781 1.22416 Beta virt. eigenvalues -- 1.24497 1.30319 1.33768 1.36511 1.38392 Beta virt. eigenvalues -- 1.39638 1.42207 1.48961 1.55199 1.55383 Beta virt. eigenvalues -- 1.67756 1.70066 1.72012 1.78652 1.81027 Beta virt. eigenvalues -- 1.87429 1.87505 1.94739 2.03141 2.03352 Beta virt. eigenvalues -- 2.06260 2.11799 2.27421 2.39992 2.42947 Beta virt. eigenvalues -- 2.55494 2.57830 2.64763 2.67133 2.71205 Beta virt. eigenvalues -- 2.72749 2.78820 2.95509 2.96997 3.06613 Beta virt. eigenvalues -- 3.07177 3.09677 3.13192 3.27474 3.30309 Beta virt. eigenvalues -- 3.33954 3.35099 3.40812 3.45272 3.45706 Beta virt. eigenvalues -- 3.50025 3.50801 3.52020 3.62011 3.63479 Beta virt. eigenvalues -- 3.64126 3.67049 3.68662 3.85407 3.98241 Beta virt. eigenvalues -- 4.04538 4.09793 4.54745 4.66812 4.87492 Beta virt. eigenvalues -- 4.88840 4.95501 5.07421 5.07824 5.09611 Beta virt. eigenvalues -- 5.12381 5.16392 5.22102 5.29170 5.36685 Beta virt. eigenvalues -- 5.37629 5.40414 23.75573 23.88842 24.14180 Beta virt. eigenvalues -- 35.54344 35.61933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.685354 0.069265 0.010709 -0.152301 0.377381 -0.037370 2 C 0.069265 6.060693 0.069265 -0.073590 -0.073590 0.014607 3 N 0.010709 0.069265 6.685354 0.377381 -0.152301 0.006552 4 C -0.152301 -0.073590 0.377381 4.982735 0.596468 -0.033463 5 C 0.377381 -0.073590 -0.152301 0.596468 4.982735 0.393254 6 H -0.037370 0.014607 0.006552 -0.033463 0.393254 0.554813 7 H 0.006552 0.014607 -0.037370 0.393254 -0.033463 -0.001624 8 H -0.007715 0.013802 0.245924 -0.048604 0.004414 0.000031 9 H 0.245924 0.013802 -0.007715 0.004414 -0.048604 0.001923 7 8 9 1 N 0.006552 -0.007715 0.245924 2 C 0.014607 0.013802 0.013802 3 N -0.037370 0.245924 -0.007715 4 C 0.393254 -0.048604 0.004414 5 C -0.033463 0.004414 -0.048604 6 H -0.001624 0.000031 0.001923 7 H 0.554813 0.001923 0.000031 8 H 0.001923 0.586911 0.006068 9 H 0.000031 0.006068 0.586911 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.537137 -0.416376 0.106821 0.002852 -0.037901 -0.005899 2 C -0.416376 2.415706 -0.416376 0.027086 0.027086 0.004550 3 N 0.106821 -0.416376 0.537137 -0.037901 0.002852 -0.001192 4 C 0.002852 0.027086 -0.037901 0.043894 0.011594 -0.000472 5 C -0.037901 0.027086 0.002852 0.011594 0.043894 -0.002160 6 H -0.005899 0.004550 -0.001192 -0.000472 -0.002160 0.006588 7 H -0.001192 0.004550 -0.005899 -0.002160 -0.000472 0.000839 8 H -0.013586 0.027018 -0.122738 -0.000709 -0.007947 0.000308 9 H -0.122738 0.027018 -0.013586 -0.007947 -0.000709 0.003209 7 8 9 1 N -0.001192 -0.013586 -0.122738 2 C 0.004550 0.027018 0.027018 3 N -0.005899 -0.122738 -0.013586 4 C -0.002160 -0.000709 -0.007947 5 C -0.000472 -0.007947 -0.000709 6 H 0.000839 0.000308 0.003209 7 H 0.006588 0.003209 0.000308 8 H 0.003209 0.167010 0.006176 9 H 0.000308 0.006176 0.167010 Mulliken charges and spin densities: 1 2 1 N -0.197799 0.049118 2 C -0.108861 1.700260 3 N -0.197799 0.049118 4 C -0.046295 0.036239 5 C -0.046295 0.036239 6 H 0.101278 0.005772 7 H 0.101278 0.005772 8 H 0.197246 0.058741 9 H 0.197246 0.058741 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.000552 0.107859 2 C -0.108861 1.700260 3 N -0.000552 0.107859 4 C 0.054983 0.042011 5 C 0.054983 0.042011 Electronic spatial extent (au): = 293.3742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1830 Y= 1.2397 Z= 0.0000 Tot= 2.5104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0232 YY= -29.0007 ZZ= -26.0956 XY= -2.4959 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9834 YY= 0.0391 ZZ= 2.9442 XY= -2.4959 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7386 YYY= 7.3032 ZZZ= 0.0000 XYY= 2.0332 XXY= -0.7805 XXZ= 0.0000 XZZ= 9.0730 YZZ= 1.5948 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.1830 YYYY= -174.9931 ZZZZ= -177.1000 XXXY= -3.9370 XXXZ= 0.0000 YYYX= -5.0134 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.5951 XXZZ= -37.6346 YYZZ= -52.1306 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9418 N-N= 1.601705247002D+02 E-N=-8.470268448536D+02 KE= 2.252533194350D+02 Symmetry A' KE= 1.323991941410D+02 Symmetry A" KE= 9.285412529404D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.26035 42.06020 15.00813 14.02977 2 C(13) 0.71130 399.82109 142.66610 133.36596 3 N(14) 0.26035 42.06020 15.00813 14.02977 4 C(13) 0.02946 16.55968 5.90891 5.52372 5 C(13) 0.02946 16.55968 5.90891 5.52372 6 H(1) 0.00187 4.19046 1.49526 1.39779 7 H(1) 0.00187 4.19046 1.49526 1.39779 8 H(1) 0.02494 55.73180 19.88649 18.59013 9 H(1) 0.02494 55.73180 19.88649 18.59013 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.142855 -0.040925 -0.101929 2 Atom 0.611990 0.346314 -0.958304 3 Atom 0.142855 -0.040925 -0.101929 4 Atom -0.034811 0.061485 -0.026674 5 Atom -0.034811 0.061485 -0.026674 6 Atom -0.010228 0.012095 -0.001868 7 Atom -0.010228 0.012095 -0.001868 8 Atom -0.002569 -0.018531 0.021099 9 Atom -0.002569 -0.018531 0.021099 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.154791 -0.120274 0.058926 2 Atom -0.332073 0.000000 0.000000 3 Atom 0.154791 0.120274 -0.058926 4 Atom 0.047613 0.013332 0.009340 5 Atom 0.047613 -0.013332 -0.009340 6 Atom 0.001335 -0.001295 0.008296 7 Atom 0.001335 0.001295 -0.008296 8 Atom 0.006327 -0.030254 -0.007842 9 Atom 0.006327 0.030254 0.007842 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2326 -8.970 -3.201 -2.992 0.4551 -0.5763 0.6788 1 N(14) Bbb -0.0162 -0.627 -0.224 -0.209 -0.1539 0.7000 0.6974 Bcc 0.2488 9.596 3.424 3.201 0.8771 0.4218 -0.2299 Baa -0.9583 -128.595 -45.886 -42.895 0.0000 0.0000 1.0000 2 C(13) Bbb 0.1215 16.303 5.817 5.438 0.5606 0.8281 0.0000 Bcc 0.8368 112.292 40.068 37.456 0.8281 -0.5606 0.0000 Baa -0.2326 -8.970 -3.201 -2.992 -0.4551 0.5763 0.6788 3 N(14) Bbb -0.0162 -0.627 -0.224 -0.209 -0.1539 0.7000 -0.6974 Bcc 0.2488 9.596 3.424 3.201 0.8771 0.4218 0.2299 Baa -0.0570 -7.654 -2.731 -2.553 0.8958 -0.3371 -0.2897 4 C(13) Bbb -0.0257 -3.454 -1.233 -1.152 0.2228 -0.2233 0.9489 Bcc 0.0828 11.108 3.964 3.705 0.3845 0.9146 0.1249 Baa -0.0570 -7.654 -2.731 -2.553 0.8958 -0.3371 0.2897 5 C(13) Bbb -0.0257 -3.454 -1.233 -1.152 -0.2228 0.2233 0.9489 Bcc 0.0828 11.108 3.964 3.705 0.3845 0.9146 -0.1249 Baa -0.0108 -5.781 -2.063 -1.928 0.9464 -0.1571 0.2820 6 H(1) Bbb -0.0051 -2.742 -0.978 -0.915 -0.3219 -0.3903 0.8626 Bcc 0.0160 8.523 3.041 2.843 0.0255 0.9072 0.4200 Baa -0.0108 -5.781 -2.063 -1.928 0.9464 -0.1571 -0.2820 7 H(1) Bbb -0.0051 -2.742 -0.978 -0.915 0.3219 0.3903 0.8626 Bcc 0.0160 8.523 3.041 2.843 0.0255 0.9072 -0.4200 Baa -0.0234 -12.493 -4.458 -4.167 0.8227 -0.2343 0.5179 8 H(1) Bbb -0.0200 -10.653 -3.801 -3.554 0.1078 0.9589 0.2626 Bcc 0.0434 23.146 8.259 7.721 -0.5581 -0.1602 0.8142 Baa -0.0234 -12.493 -4.458 -4.167 0.8227 -0.2343 -0.5179 9 H(1) Bbb -0.0200 -10.653 -3.801 -3.554 0.1078 0.9589 -0.2626 Bcc 0.0434 23.146 8.259 7.721 0.5581 0.1602 0.8142 --------------------------------------------------------------------------------- B after Tr= -0.005434 0.225889 0.004039 Rot= 0.999237 0.023302 0.000000 0.031355 Ang= 4.48 deg. Final structure in terms of initial Z-matrix: N C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,4,B6,5,A5,1,D4,0 H,3,B7,4,A6,5,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.40607577 B2=1.40607577 B3=1.42094268 B4=1.42094268 B5=1.07900464 B6=1.07900464 B7=1.02209009 B8=1.02209009 A1=112.38117505 A2=102.82506046 A3=102.82506046 A4=120.75958594 A5=128.59047525 A6=116.34641962 A7=119.61680768 D1=-10.01631093 D2=10.01631093 D3=169.69487675 D4=175.18863003 D5=-126.7839503 D6=-120.74950413 1\1\GINC-COMPUTE-0-3\FOpt\UB3LYP\6-311+G(2d,p)\C3H4N2(3)\ZDANOVSKAIA\3 1-May-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Tripl et imidazolin-2-ylidene\\0,3\N,-0.031992014,-0.1245714706,-0.019983160 6\C,0.0692458194,-0.3724079003,1.3603708021\N,1.3617374272,-0.12457147 04,1.8554380753\C,2.1231472911,0.0615632936,0.6702431644\C,1.322445664 8,0.0615632934,-0.407191802\H,1.5968438305,0.1090333005,-1.4496424027\ H,3.2004395345,0.1090333007,0.7081777223\H,1.4953053791,0.5691940488,2 .5940294069\H,-0.7006698719,0.5691940485,-0.3609046697\\Version=EM64L- G09RevD.01\State=3-A'\HF=-226.1129252\S2=2.00812\S2-1=0.\S2A=2.000033\ RMSD=2.639e-09\RMSF=1.722e-05\Dipole=0.2912474,0.9186055,-0.2164421\Qu adrupole=1.1002686,-2.6879684,1.5876998,-1.1814031,0.8090706,0.8779661 \PG=CS [SG(C1),X(C2H4N2)]\\@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 17 minutes 8.6 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 20:12:47 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/125038/Gau-11067.chk" ---------------------------- Triplet imidazolin-2-ylidene ---------------------------- Charge = 0 Multiplicity = 3 Redundant internal coordinates found in file. N,0,-0.0297022736,-0.0929173882,-0.0216847937 C,0,0.0715355598,-0.3407538178,1.358669169 N,0,1.3640271675,-0.092917388,1.8537364423 C,0,2.1254370315,0.093217376,0.6685415314 C,0,1.3247354051,0.0932173759,-0.4088934351 H,0,1.5991335709,0.140687383,-1.4513440358 H,0,3.2027292748,0.1406873832,0.7064760892 H,0,1.4975951194,0.6008481312,2.5923277738 H,0,-0.6983801315,0.6008481309,-0.3626063028 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4061 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4209 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0221 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4061 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4209 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.0221 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3424 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.079 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.079 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 102.8251 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 119.6168 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 116.3464 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.3812 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 102.8251 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 119.6168 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 116.3464 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 110.4777 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 120.7596 calculate D2E/DX2 analytically ! ! A10 A(5,4,7) 128.5905 calculate D2E/DX2 analytically ! ! A11 A(1,5,4) 110.4777 calculate D2E/DX2 analytically ! ! A12 A(1,5,6) 120.7596 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 128.5905 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 10.0163 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) -120.7495 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -5.9297 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,6) 169.6949 calculate D2E/DX2 analytically ! ! D5 D(9,1,5,4) 126.784 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,6) -57.5915 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -10.0163 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 120.7495 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 5.9297 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,7) -169.6949 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,5) -126.784 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,7) 57.5915 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -175.1886 calculate D2E/DX2 analytically ! ! D15 D(7,4,5,1) 175.1886 calculate D2E/DX2 analytically ! ! D16 D(7,4,5,6) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.029702 -0.092917 -0.021685 2 6 0 0.071536 -0.340754 1.358669 3 7 0 1.364027 -0.092917 1.853736 4 6 0 2.125437 0.093217 0.668542 5 6 0 1.324735 0.093217 -0.408893 6 1 0 1.599134 0.140687 -1.451344 7 1 0 3.202729 0.140687 0.706476 8 1 0 1.497595 0.600848 2.592328 9 1 0 -0.698380 0.600848 -0.362606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.406076 0.000000 3 N 2.336597 1.406076 0.000000 4 C 2.270613 2.209778 1.420943 0.000000 5 C 1.420943 2.209778 2.270613 1.342382 0.000000 6 H 2.179817 3.234427 3.321657 2.184757 1.079005 7 H 3.321657 3.234427 2.179817 1.079005 2.184757 8 H 3.105964 2.107646 1.022090 2.086343 3.048754 9 H 1.022090 2.107646 3.105964 3.048754 2.086343 6 7 8 9 6 H 0.000000 7 H 2.688439 0.000000 8 H 4.071037 2.583731 0.000000 9 H 2.583731 4.071037 3.681568 0.000000 Stoichiometry C3H4N2(3) Framework group CS[SG(C),X(C2H4N2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.013218 -0.423168 1.168299 2 6 0 -0.154852 -1.192627 0.000000 3 7 0 -0.013218 -0.423168 -1.168299 4 6 0 -0.013218 0.907983 -0.671191 5 6 0 -0.013218 0.907983 0.671191 6 1 0 -0.083956 1.748387 1.344220 7 1 0 -0.083956 1.748387 -1.344220 8 1 0 0.720344 -0.656232 -1.840784 9 1 0 0.720344 -0.656232 1.840784 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0746019 8.3079938 4.6641579 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 74 symmetry adapted basis functions of A" symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 19 alpha electrons 17 beta electrons nuclear repulsion energy 160.1705247002 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 159 RedAO= T EigKep= 3.50D-05 NBF= 85 74 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 85 74 Initial guess from the checkpoint file: "/scratch/webmo-13362/125038/Gau-11067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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") Beta Orbitals: Occupied (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") Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0081 S= 1.0027 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=121517171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -226.112925160 A.U. after 1 cycles NFock= 1 Conv=0.54D-09 -V/T= 2.0038 = 0.0000 = 0.0000 = 1.0000 = 2.0081 S= 1.0027 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0081, after 2.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 19 NBE= 17 NFC= 0 NFV= 0 NROrb= 159 NOA= 19 NOB= 17 NVA= 140 NVB= 142 **** Warning!!: The largest alpha MO coefficient is 0.47385763D+02 **** Warning!!: The largest beta MO coefficient is 0.48863707D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=121413379. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 2.82D-14 5.56D-09 XBig12= 1.63D+02 5.44D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.82D-14 5.56D-09 XBig12= 5.66D+01 1.22D+00. 18 vectors produced by pass 2 Test12= 2.82D-14 5.56D-09 XBig12= 2.77D+00 3.57D-01. 18 vectors produced by pass 3 Test12= 2.82D-14 5.56D-09 XBig12= 4.00D-02 4.02D-02. 18 vectors produced by pass 4 Test12= 2.82D-14 5.56D-09 XBig12= 6.40D-04 4.19D-03. 18 vectors produced by pass 5 Test12= 2.82D-14 5.56D-09 XBig12= 9.85D-06 4.25D-04. 18 vectors produced by pass 6 Test12= 2.82D-14 5.56D-09 XBig12= 1.02D-07 3.91D-05. 14 vectors produced by pass 7 Test12= 2.82D-14 5.56D-09 XBig12= 6.03D-10 3.05D-06. 3 vectors produced by pass 8 Test12= 2.82D-14 5.56D-09 XBig12= 2.99D-12 2.07D-07. 3 vectors produced by pass 9 Test12= 2.82D-14 5.56D-09 XBig12= 3.02D-14 4.63D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 146 with 18 vectors. Isotropic polarizability for W= 0.000000 52.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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") Beta Orbitals: Occupied (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") The electronic state is 3-A'. Alpha occ. eigenvalues -- -14.34616 -14.34615 -10.23193 -10.20718 -10.20637 Alpha occ. eigenvalues -- -1.00404 -0.89135 -0.74804 -0.63491 -0.59772 Alpha occ. eigenvalues -- -0.53503 -0.49703 -0.47171 -0.42910 -0.39671 Alpha occ. eigenvalues -- -0.30367 -0.29679 -0.25792 -0.13174 Alpha virt. eigenvalues -- -0.00103 0.00832 0.02024 0.02616 0.04642 Alpha virt. eigenvalues -- 0.05038 0.06283 0.07799 0.08709 0.09015 Alpha virt. eigenvalues -- 0.11075 0.12985 0.14841 0.15140 0.16437 Alpha virt. eigenvalues -- 0.16545 0.18138 0.18498 0.19740 0.21172 Alpha virt. eigenvalues -- 0.21691 0.22920 0.23737 0.25304 0.25375 Alpha virt. eigenvalues -- 0.26684 0.32567 0.33509 0.38398 0.41487 Alpha virt. eigenvalues -- 0.45093 0.47035 0.47540 0.51895 0.53866 Alpha virt. eigenvalues -- 0.54465 0.59520 0.60207 0.60707 0.62544 Alpha virt. eigenvalues -- 0.63908 0.65119 0.67353 0.70568 0.72289 Alpha virt. eigenvalues -- 0.73488 0.74393 0.76596 0.77358 0.79171 Alpha virt. eigenvalues -- 0.81238 0.84888 0.86422 0.88046 0.93012 Alpha virt. eigenvalues -- 0.93134 0.96951 1.09710 1.13898 1.17541 Alpha virt. eigenvalues -- 1.18401 1.19537 1.21324 1.22784 1.29567 Alpha virt. eigenvalues -- 1.32323 1.34393 1.35060 1.39538 1.41486 Alpha virt. eigenvalues -- 1.48191 1.53504 1.53807 1.67236 1.69177 Alpha virt. eigenvalues -- 1.71066 1.77669 1.80049 1.86231 1.86819 Alpha virt. eigenvalues -- 1.93630 2.02011 2.02472 2.05281 2.11108 Alpha virt. eigenvalues -- 2.26486 2.39649 2.42246 2.54598 2.55838 Alpha virt. eigenvalues -- 2.63337 2.66240 2.70713 2.72125 2.78034 Alpha virt. eigenvalues -- 2.92048 2.95234 3.03660 3.06153 3.08132 Alpha virt. eigenvalues -- 3.12340 3.26052 3.29242 3.31984 3.32284 Alpha virt. eigenvalues -- 3.36694 3.39663 3.42778 3.43270 3.48004 Alpha virt. eigenvalues -- 3.50534 3.55573 3.61059 3.63166 3.66021 Alpha virt. eigenvalues -- 3.66681 3.85022 3.97766 4.03127 4.08742 Alpha virt. eigenvalues -- 4.54489 4.65494 4.86777 4.87883 4.94151 Alpha virt. eigenvalues -- 5.06146 5.06435 5.08135 5.11310 5.15806 Alpha virt. eigenvalues -- 5.21022 5.27996 5.35804 5.36848 5.38866 Alpha virt. eigenvalues -- 23.74970 23.86202 24.14089 35.53848 35.61438 Beta occ. eigenvalues -- -14.34163 -14.34162 -10.20642 -10.20562 -10.20431 Beta occ. eigenvalues -- -0.98972 -0.88152 -0.73566 -0.61217 -0.59096 Beta occ. eigenvalues -- -0.51135 -0.48435 -0.46009 -0.42188 -0.38035 Beta occ. eigenvalues -- -0.28444 -0.23674 Beta virt. eigenvalues -- -0.10924 -0.00836 0.01080 0.01518 0.02307 Beta virt. eigenvalues -- 0.03003 0.04728 0.05427 0.07082 0.08064 Beta virt. eigenvalues -- 0.08817 0.09458 0.11068 0.13492 0.14832 Beta virt. eigenvalues -- 0.15467 0.16512 0.17240 0.18757 0.18764 Beta virt. eigenvalues -- 0.20179 0.21341 0.22203 0.24374 0.24718 Beta virt. eigenvalues -- 0.25769 0.25819 0.26888 0.33403 0.36000 Beta virt. eigenvalues -- 0.39515 0.42376 0.45838 0.47970 0.49240 Beta virt. eigenvalues -- 0.54169 0.54808 0.56041 0.60658 0.61239 Beta virt. eigenvalues -- 0.61648 0.64162 0.64649 0.67045 0.68110 Beta virt. eigenvalues -- 0.71467 0.73216 0.74162 0.75180 0.77205 Beta virt. eigenvalues -- 0.77838 0.81163 0.81415 0.87070 0.87522 Beta virt. eigenvalues -- 0.91274 0.93419 0.94144 0.99022 1.10004 Beta virt. eigenvalues -- 1.15098 1.18458 1.19476 1.20781 1.22416 Beta virt. eigenvalues -- 1.24497 1.30319 1.33768 1.36511 1.38392 Beta virt. eigenvalues -- 1.39638 1.42207 1.48961 1.55199 1.55383 Beta virt. eigenvalues -- 1.67756 1.70066 1.72012 1.78652 1.81027 Beta virt. eigenvalues -- 1.87429 1.87505 1.94739 2.03141 2.03352 Beta virt. eigenvalues -- 2.06260 2.11799 2.27421 2.39992 2.42947 Beta virt. eigenvalues -- 2.55494 2.57830 2.64763 2.67133 2.71205 Beta virt. eigenvalues -- 2.72749 2.78820 2.95509 2.96997 3.06613 Beta virt. eigenvalues -- 3.07177 3.09677 3.13192 3.27474 3.30309 Beta virt. eigenvalues -- 3.33954 3.35099 3.40812 3.45272 3.45706 Beta virt. eigenvalues -- 3.50025 3.50801 3.52020 3.62011 3.63479 Beta virt. eigenvalues -- 3.64126 3.67049 3.68662 3.85407 3.98241 Beta virt. eigenvalues -- 4.04538 4.09793 4.54745 4.66812 4.87492 Beta virt. eigenvalues -- 4.88840 4.95501 5.07421 5.07824 5.09611 Beta virt. eigenvalues -- 5.12381 5.16392 5.22102 5.29170 5.36685 Beta virt. eigenvalues -- 5.37629 5.40414 23.75573 23.88842 24.14180 Beta virt. eigenvalues -- 35.54344 35.61933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.685354 0.069265 0.010709 -0.152301 0.377381 -0.037370 2 C 0.069265 6.060693 0.069265 -0.073590 -0.073590 0.014607 3 N 0.010709 0.069265 6.685354 0.377381 -0.152301 0.006552 4 C -0.152301 -0.073590 0.377381 4.982735 0.596468 -0.033463 5 C 0.377381 -0.073590 -0.152301 0.596468 4.982735 0.393254 6 H -0.037370 0.014607 0.006552 -0.033463 0.393254 0.554813 7 H 0.006552 0.014607 -0.037370 0.393254 -0.033463 -0.001624 8 H -0.007715 0.013802 0.245924 -0.048604 0.004414 0.000031 9 H 0.245924 0.013802 -0.007715 0.004414 -0.048604 0.001923 7 8 9 1 N 0.006552 -0.007715 0.245924 2 C 0.014607 0.013802 0.013802 3 N -0.037370 0.245924 -0.007715 4 C 0.393254 -0.048604 0.004414 5 C -0.033463 0.004414 -0.048604 6 H -0.001624 0.000031 0.001923 7 H 0.554813 0.001923 0.000031 8 H 0.001923 0.586911 0.006068 9 H 0.000031 0.006068 0.586911 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.537137 -0.416377 0.106821 0.002852 -0.037901 -0.005899 2 C -0.416377 2.415706 -0.416377 0.027086 0.027086 0.004550 3 N 0.106821 -0.416377 0.537137 -0.037901 0.002852 -0.001192 4 C 0.002852 0.027086 -0.037901 0.043894 0.011594 -0.000472 5 C -0.037901 0.027086 0.002852 0.011594 0.043894 -0.002160 6 H -0.005899 0.004550 -0.001192 -0.000472 -0.002160 0.006588 7 H -0.001192 0.004550 -0.005899 -0.002160 -0.000472 0.000839 8 H -0.013586 0.027018 -0.122738 -0.000709 -0.007947 0.000308 9 H -0.122738 0.027018 -0.013586 -0.007947 -0.000709 0.003209 7 8 9 1 N -0.001192 -0.013586 -0.122738 2 C 0.004550 0.027018 0.027018 3 N -0.005899 -0.122738 -0.013586 4 C -0.002160 -0.000709 -0.007947 5 C -0.000472 -0.007947 -0.000709 6 H 0.000839 0.000308 0.003209 7 H 0.006588 0.003209 0.000308 8 H 0.003209 0.167010 0.006176 9 H 0.000308 0.006176 0.167010 Mulliken charges and spin densities: 1 2 1 N -0.197799 0.049118 2 C -0.108861 1.700260 3 N -0.197799 0.049118 4 C -0.046295 0.036239 5 C -0.046295 0.036239 6 H 0.101278 0.005772 7 H 0.101278 0.005772 8 H 0.197246 0.058741 9 H 0.197246 0.058741 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.000552 0.107859 2 C -0.108861 1.700260 3 N -0.000552 0.107859 4 C 0.054983 0.042011 5 C 0.054983 0.042011 APT charges: 1 1 N -0.311389 2 C 0.087305 3 N -0.311389 4 C 0.093503 5 C 0.093503 6 H 0.068127 7 H 0.068127 8 H 0.106107 9 H 0.106107 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.205282 2 C 0.087305 3 N -0.205282 4 C 0.161630 5 C 0.161630 Electronic spatial extent (au): = 293.3742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1830 Y= 1.2397 Z= 0.0000 Tot= 2.5104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0232 YY= -29.0007 ZZ= -26.0956 XY= -2.4959 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9834 YY= 0.0391 ZZ= 2.9442 XY= -2.4959 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7386 YYY= 7.3032 ZZZ= 0.0000 XYY= 2.0332 XXY= -0.7805 XXZ= 0.0000 XZZ= 9.0730 YZZ= 1.5948 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.1830 YYYY= -174.9931 ZZZZ= -177.1001 XXXY= -3.9370 XXXZ= 0.0000 YYYX= -5.0134 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.5951 XXZZ= -37.6346 YYZZ= -52.1306 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9418 N-N= 1.601705247002D+02 E-N=-8.470268448681D+02 KE= 2.252533194241D+02 Symmetry A' KE= 1.323991941322D+02 Symmetry A" KE= 9.285412529187D+01 Exact polarizability: 39.131 2.296 56.000 0.000 0.000 63.118 Approx polarizability: 54.072 3.089 77.345 0.000 0.000 101.965 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.26035 42.06020 15.00813 14.02977 2 C(13) 0.71130 399.82108 142.66610 133.36596 3 N(14) 0.26035 42.06020 15.00813 14.02977 4 C(13) 0.02946 16.55969 5.90891 5.52372 5 C(13) 0.02946 16.55969 5.90891 5.52372 6 H(1) 0.00187 4.19046 1.49526 1.39779 7 H(1) 0.00187 4.19046 1.49526 1.39779 8 H(1) 0.02494 55.73182 19.88650 18.59013 9 H(1) 0.02494 55.73182 19.88650 18.59013 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.142855 -0.040925 -0.101929 2 Atom 0.611990 0.346314 -0.958304 3 Atom 0.142855 -0.040925 -0.101929 4 Atom -0.034811 0.061485 -0.026674 5 Atom -0.034811 0.061485 -0.026674 6 Atom -0.010228 0.012095 -0.001868 7 Atom -0.010228 0.012095 -0.001868 8 Atom -0.002569 -0.018531 0.021099 9 Atom -0.002569 -0.018531 0.021099 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.154791 -0.120274 0.058926 2 Atom -0.332073 0.000000 0.000000 3 Atom 0.154791 0.120274 -0.058926 4 Atom 0.047613 0.013332 0.009340 5 Atom 0.047613 -0.013332 -0.009340 6 Atom 0.001335 -0.001295 0.008296 7 Atom 0.001335 0.001295 -0.008296 8 Atom 0.006327 -0.030254 -0.007842 9 Atom 0.006327 0.030254 0.007842 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2326 -8.970 -3.201 -2.992 0.4551 -0.5763 0.6788 1 N(14) Bbb -0.0162 -0.627 -0.224 -0.209 -0.1539 0.7000 0.6974 Bcc 0.2488 9.596 3.424 3.201 0.8771 0.4218 -0.2299 Baa -0.9583 -128.595 -45.886 -42.895 0.0000 0.0000 1.0000 2 C(13) Bbb 0.1215 16.303 5.817 5.438 0.5606 0.8281 0.0000 Bcc 0.8368 112.292 40.068 37.456 0.8281 -0.5606 0.0000 Baa -0.2326 -8.970 -3.201 -2.992 -0.4551 0.5763 0.6788 3 N(14) Bbb -0.0162 -0.627 -0.224 -0.209 -0.1539 0.7000 -0.6974 Bcc 0.2488 9.596 3.424 3.201 0.8771 0.4218 0.2299 Baa -0.0570 -7.654 -2.731 -2.553 0.8958 -0.3371 -0.2897 4 C(13) Bbb -0.0257 -3.454 -1.233 -1.152 0.2228 -0.2233 0.9489 Bcc 0.0828 11.108 3.964 3.705 0.3845 0.9146 0.1249 Baa -0.0570 -7.654 -2.731 -2.553 0.8958 -0.3371 0.2897 5 C(13) Bbb -0.0257 -3.454 -1.233 -1.152 -0.2228 0.2233 0.9489 Bcc 0.0828 11.108 3.964 3.705 0.3845 0.9146 -0.1249 Baa -0.0108 -5.781 -2.063 -1.928 0.9464 -0.1571 0.2820 6 H(1) Bbb -0.0051 -2.742 -0.978 -0.915 -0.3219 -0.3903 0.8626 Bcc 0.0160 8.523 3.041 2.843 0.0255 0.9072 0.4200 Baa -0.0108 -5.781 -2.063 -1.928 0.9464 -0.1571 -0.2820 7 H(1) Bbb -0.0051 -2.742 -0.978 -0.915 0.3219 0.3903 0.8626 Bcc 0.0160 8.523 3.041 2.843 0.0255 0.9072 -0.4200 Baa -0.0234 -12.493 -4.458 -4.167 0.8227 -0.2343 0.5179 8 H(1) Bbb -0.0200 -10.653 -3.801 -3.554 0.1078 0.9589 0.2626 Bcc 0.0434 23.146 8.259 7.721 -0.5581 -0.1602 0.8142 Baa -0.0234 -12.493 -4.458 -4.167 0.8227 -0.2343 -0.5179 9 H(1) Bbb -0.0200 -10.653 -3.801 -3.554 0.1078 0.9589 -0.2626 Bcc 0.0434 23.146 8.259 7.721 0.5581 0.1602 0.8142 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.7855 -0.0007 -0.0006 -0.0005 7.4570 13.3653 Low frequencies --- 320.2320 418.7673 610.4781 Diagonal vibrational polarizability: 7.3373458 2.4367241 41.0966394 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 320.2319 418.7672 610.4781 Red. masses -- 3.7242 1.6341 1.5090 Frc consts -- 0.2250 0.1688 0.3313 IR Inten -- 7.6056 178.4965 64.9342 Atom AN X Y Z X Y Z X Y Z 1 7 -0.20 0.02 0.03 -0.03 0.05 -0.04 0.06 0.04 -0.10 2 6 0.36 -0.08 0.00 0.00 0.00 -0.02 -0.05 -0.07 0.00 3 7 -0.20 0.02 -0.03 0.03 -0.05 -0.04 0.06 0.04 0.10 4 6 0.07 0.01 0.01 -0.15 0.00 0.02 0.02 0.01 -0.01 5 6 0.07 0.01 -0.01 0.15 0.00 0.02 0.02 0.01 0.01 6 1 0.24 0.02 0.00 0.33 -0.01 0.05 -0.30 -0.03 0.02 7 1 0.24 0.02 0.00 -0.33 0.01 0.05 -0.30 -0.03 -0.02 8 1 -0.47 0.05 -0.32 0.47 0.14 0.35 -0.47 -0.13 -0.39 9 1 -0.47 0.05 0.32 -0.47 -0.14 0.35 -0.47 -0.13 0.39 4 5 6 A" A' A" Frequencies -- 675.0487 718.4234 820.7465 Red. masses -- 2.5172 1.4849 1.4700 Frc consts -- 0.6758 0.4516 0.5834 IR Inten -- 214.1976 32.4097 2.2168 Atom AN X Y Z X Y Z X Y Z 1 7 0.16 0.05 -0.09 -0.04 0.00 0.09 -0.01 0.06 -0.03 2 6 0.00 0.00 0.03 0.01 0.06 0.00 0.00 0.00 -0.03 3 7 -0.16 -0.05 -0.09 -0.04 0.00 -0.09 0.01 -0.06 -0.03 4 6 0.15 0.01 0.05 0.09 -0.02 0.00 0.11 0.00 0.05 5 6 -0.15 -0.01 0.05 0.09 -0.02 0.00 -0.11 0.00 0.05 6 1 -0.29 -0.04 0.07 -0.68 0.01 -0.11 0.66 0.02 0.10 7 1 0.29 0.04 0.07 -0.68 0.01 0.11 -0.66 -0.02 0.10 8 1 0.39 0.01 0.44 0.05 -0.08 0.03 -0.09 -0.13 -0.12 9 1 -0.39 -0.01 0.44 0.05 -0.08 -0.03 0.09 0.13 -0.12 7 8 9 A' A" A" Frequencies -- 839.0034 877.8947 1024.7990 Red. masses -- 2.6752 3.5969 1.8815 Frc consts -- 1.1095 1.6333 1.1642 IR Inten -- 6.4750 10.6667 5.5716 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 0.03 0.15 0.02 -0.12 0.10 -0.03 0.10 -0.06 2 6 -0.03 0.20 0.00 0.00 0.00 0.11 0.00 0.00 0.07 3 7 0.07 0.03 -0.15 -0.02 0.12 0.10 0.03 -0.10 -0.06 4 6 -0.06 -0.13 -0.02 0.06 0.20 -0.19 -0.05 0.13 0.01 5 6 -0.06 -0.13 0.02 -0.06 -0.20 -0.19 0.05 -0.13 0.01 6 1 0.28 0.04 -0.16 0.41 -0.27 -0.08 -0.20 -0.40 0.32 7 1 0.28 0.04 0.16 -0.41 0.27 -0.08 0.20 0.40 0.32 8 1 -0.28 -0.06 -0.49 0.14 -0.04 0.35 -0.13 -0.36 -0.13 9 1 -0.28 -0.06 0.49 -0.14 0.04 0.35 0.13 0.36 -0.13 10 11 12 A' A' A' Frequencies -- 1032.1887 1075.0335 1148.8549 Red. masses -- 3.6275 4.0786 1.1974 Frc consts -- 2.2771 2.7772 0.9311 IR Inten -- 7.3288 2.4742 1.1312 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.12 -0.13 -0.04 0.17 -0.14 0.00 0.04 0.05 2 6 0.10 0.39 0.00 0.02 0.08 0.00 -0.02 -0.04 0.00 3 7 -0.03 -0.12 0.13 -0.04 0.17 0.14 0.00 0.04 -0.05 4 6 0.00 0.00 -0.04 0.04 -0.26 0.07 0.01 -0.01 -0.05 5 6 0.00 0.00 0.04 0.04 -0.26 -0.07 0.01 -0.01 0.05 6 1 -0.05 -0.29 0.39 -0.08 -0.20 -0.20 -0.03 -0.39 0.54 7 1 -0.05 -0.29 -0.39 -0.08 -0.20 0.20 -0.03 -0.39 -0.54 8 1 -0.09 -0.36 0.12 0.13 0.47 0.23 0.03 0.20 -0.08 9 1 -0.09 -0.36 -0.12 0.13 0.47 -0.23 0.03 0.20 0.08 13 14 15 A" A' A" Frequencies -- 1168.9016 1318.1947 1321.9064 Red. masses -- 5.1127 1.4073 1.3770 Frc consts -- 4.1158 1.4407 1.4177 IR Inten -- 13.5175 53.3755 0.0068 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.12 -0.19 0.00 0.10 0.02 0.01 0.09 0.03 2 6 0.00 0.00 0.48 0.03 -0.06 0.00 0.00 0.00 0.01 3 7 0.04 0.12 -0.19 0.00 0.10 -0.02 -0.01 -0.09 0.03 4 6 0.01 -0.11 -0.02 -0.02 -0.03 -0.04 0.02 0.07 -0.01 5 6 -0.01 0.11 -0.02 -0.02 -0.03 0.04 -0.02 -0.07 -0.01 6 1 0.14 -0.12 0.27 0.06 -0.04 0.06 -0.04 -0.03 -0.07 7 1 -0.14 0.12 0.27 0.06 -0.04 -0.06 0.04 0.03 -0.07 8 1 0.04 0.38 -0.26 0.00 -0.64 0.26 0.01 0.65 -0.24 9 1 -0.04 -0.38 -0.26 0.00 -0.64 -0.26 -0.01 -0.65 -0.24 16 17 18 A" A' A" Frequencies -- 1351.8127 1612.4535 3224.8533 Red. masses -- 1.6073 4.8199 1.0883 Frc consts -- 1.7305 7.3835 6.6682 IR Inten -- 2.4207 0.7087 0.0175 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 -0.06 0.02 0.01 0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.08 -0.01 0.01 0.00 0.00 0.00 0.00 3 7 0.01 0.01 -0.06 0.02 0.01 -0.05 0.00 0.00 0.00 4 6 -0.02 0.12 0.08 -0.01 0.05 0.41 0.00 0.05 -0.04 5 6 0.02 -0.12 0.08 -0.01 0.05 -0.41 0.00 -0.05 -0.04 6 1 -0.01 0.39 -0.55 0.01 -0.49 0.15 -0.04 0.55 0.44 7 1 0.01 -0.39 -0.55 0.01 -0.49 -0.15 0.04 -0.55 0.44 8 1 -0.02 -0.13 -0.04 -0.07 -0.25 -0.04 0.00 0.00 -0.01 9 1 0.02 0.13 -0.04 -0.07 -0.25 0.04 0.00 0.00 -0.01 19 20 21 A' A' A" Frequencies -- 3245.0385 3323.0503 3328.7184 Red. masses -- 1.1060 1.0745 1.0741 Frc consts -- 6.8618 6.9910 7.0121 IR Inten -- 5.4664 15.6784 61.5919 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.03 -0.02 0.03 0.03 -0.01 0.03 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.03 -0.02 -0.03 -0.03 0.01 0.03 4 6 0.00 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 -0.54 -0.44 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.04 -0.54 0.44 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.01 0.00 -0.01 -0.50 0.17 0.47 0.49 -0.18 -0.48 9 1 0.01 0.00 0.01 -0.50 0.17 -0.47 -0.49 0.18 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 68.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 179.13772 217.22948 386.93828 X 0.00000 0.01675 0.99986 Y 0.00000 0.99986 -0.01675 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.48350 0.39872 0.22384 Rotational constants (GHZ): 10.07460 8.30799 4.66416 Zero-point vibrational energy 176188.4 (Joules/Mol) 42.11004 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 460.74 602.51 878.34 971.24 1033.65 (Kelvin) 1180.87 1207.14 1263.09 1474.46 1485.09 1546.73 1652.94 1681.79 1896.59 1901.93 1944.95 2319.96 4639.84 4668.88 4781.12 4789.28 Zero-point correction= 0.067107 (Hartree/Particle) Thermal correction to Energy= 0.071374 Thermal correction to Enthalpy= 0.072318 Thermal correction to Gibbs Free Energy= 0.039452 Sum of electronic and zero-point Energies= -226.045819 Sum of electronic and thermal Energies= -226.041551 Sum of electronic and thermal Enthalpies= -226.040607 Sum of electronic and thermal Free Energies= -226.073473 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 44.788 15.359 69.172 Electronic 0.000 0.000 2.183 Translational 0.889 2.981 38.570 Rotational 0.889 2.981 24.225 Vibrational 43.010 9.398 4.194 Vibration 1 0.706 1.635 1.309 Vibration 2 0.782 1.429 0.896 Vibration 3 0.970 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.713110D-18 -18.146843 -41.784651 Total V=0 0.524797D+13 12.719991 29.288862 Vib (Bot) 0.245323D-30 -30.610262 -70.482733 Vib (Bot) 1 0.586939D+00 -0.231407 -0.532835 Vib (Bot) 2 0.419695D+00 -0.377066 -0.868226 Vib (Bot) 3 0.241955D+00 -0.616265 -1.419002 Vib (V=0) 0.180540D+01 0.256572 0.590780 Vib (V=0) 1 0.127104D+01 0.104158 0.239832 Vib (V=0) 2 0.115280D+01 0.061753 0.142191 Vib (V=0) 3 0.105547D+01 0.023444 0.053982 Electronic 0.300000D+01 0.477121 1.098612 Translational 0.220586D+08 7.343577 16.909211 Rotational 0.439258D+05 4.642720 10.690258 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000019992 -0.000003239 0.000029318 2 6 0.000037077 -0.000019554 -0.000027554 3 7 -0.000022306 -0.000003239 -0.000027598 4 6 -0.000013659 -0.000013564 0.000011445 5 6 -0.000014898 -0.000013564 0.000009777 6 1 -0.000015953 0.000013591 -0.000000042 7 1 -0.000004561 0.000013591 0.000015287 8 1 0.000017205 0.000012989 0.000008208 9 1 -0.000002897 0.000012989 -0.000018842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037077 RMS 0.000017215 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032415 RMS 0.000012345 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00801 0.00854 0.01369 0.01823 0.02314 Eigenvalues --- 0.04550 0.08853 0.09132 0.10544 0.10642 Eigenvalues --- 0.20232 0.24501 0.26626 0.30464 0.34336 Eigenvalues --- 0.36308 0.37069 0.37771 0.39984 0.41566 Eigenvalues --- 0.54101 Angle between quadratic step and forces= 57.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017591 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.14D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65710 -0.00002 0.00000 -0.00010 -0.00010 2.65700 R2 2.68519 -0.00003 0.00000 -0.00007 -0.00007 2.68513 R3 1.93147 0.00002 0.00000 0.00006 0.00006 1.93153 R4 2.65710 -0.00002 0.00000 -0.00010 -0.00010 2.65700 R5 2.68519 -0.00003 0.00000 -0.00007 -0.00007 2.68513 R6 1.93147 0.00002 0.00000 0.00006 0.00006 1.93153 R7 2.53673 0.00000 0.00000 0.00002 0.00002 2.53675 R8 2.03902 0.00000 0.00000 -0.00001 -0.00001 2.03901 R9 2.03902 0.00000 0.00000 -0.00001 -0.00001 2.03901 A1 1.79464 0.00000 0.00000 -0.00003 -0.00003 1.79461 A2 2.08771 0.00001 0.00000 0.00022 0.00023 2.08793 A3 2.03063 -0.00001 0.00000 -0.00012 -0.00012 2.03050 A4 1.96142 0.00001 0.00000 0.00001 0.00001 1.96143 A5 1.79464 0.00000 0.00000 -0.00003 -0.00003 1.79461 A6 2.08771 0.00001 0.00000 0.00022 0.00023 2.08793 A7 2.03063 -0.00001 0.00000 -0.00012 -0.00012 2.03050 A8 1.92820 0.00000 0.00000 -0.00003 -0.00003 1.92818 A9 2.10765 -0.00001 0.00000 -0.00011 -0.00011 2.10755 A10 2.24433 0.00001 0.00000 0.00016 0.00016 2.24449 A11 1.92820 0.00000 0.00000 -0.00003 -0.00003 1.92818 A12 2.10765 -0.00001 0.00000 -0.00011 -0.00011 2.10755 A13 2.24433 0.00001 0.00000 0.00016 0.00016 2.24449 D1 0.17482 0.00001 0.00000 0.00046 0.00046 0.17528 D2 -2.10748 0.00001 0.00000 0.00048 0.00048 -2.10700 D3 -0.10349 0.00000 0.00000 -0.00027 -0.00027 -0.10376 D4 2.96173 0.00000 0.00000 0.00015 0.00015 2.96188 D5 2.21280 0.00000 0.00000 -0.00008 -0.00008 2.21272 D6 -1.00516 0.00001 0.00000 0.00034 0.00034 -1.00483 D7 -0.17482 -0.00001 0.00000 -0.00046 -0.00046 -0.17528 D8 2.10748 -0.00001 0.00000 -0.00048 -0.00048 2.10700 D9 0.10349 0.00000 0.00000 0.00027 0.00027 0.10376 D10 -2.96173 0.00000 0.00000 -0.00015 -0.00015 -2.96188 D11 -2.21280 0.00000 0.00000 0.00008 0.00008 -2.21272 D12 1.00516 -0.00001 0.00000 -0.00034 -0.00034 1.00483 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.05762 0.00000 0.00000 -0.00044 -0.00044 -3.05806 D15 3.05762 0.00000 0.00000 0.00044 0.00044 3.05806 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-2.825998D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4061 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4209 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0221 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4061 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4209 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0221 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3424 -DE/DX = 0.0 ! ! R8 R(4,7) 1.079 -DE/DX = 0.0 ! ! R9 R(5,6) 1.079 -DE/DX = 0.0 ! ! A1 A(2,1,5) 102.8251 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.6168 -DE/DX = 0.0 ! ! A3 A(5,1,9) 116.3464 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.3812 -DE/DX = 0.0 ! ! A5 A(2,3,4) 102.8251 -DE/DX = 0.0 ! ! A6 A(2,3,8) 119.6168 -DE/DX = 0.0 ! ! A7 A(4,3,8) 116.3464 -DE/DX = 0.0 ! ! A8 A(3,4,5) 110.4777 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.7596 -DE/DX = 0.0 ! ! A10 A(5,4,7) 128.5905 -DE/DX = 0.0 ! ! A11 A(1,5,4) 110.4777 -DE/DX = 0.0 ! ! A12 A(1,5,6) 120.7596 -DE/DX = 0.0 ! ! A13 A(4,5,6) 128.5905 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 10.0163 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -120.7495 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -5.9297 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 169.6949 -DE/DX = 0.0 ! ! D5 D(9,1,5,4) 126.784 -DE/DX = 0.0 ! ! D6 D(9,1,5,6) -57.5915 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -10.0163 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 120.7495 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 5.9297 -DE/DX = 0.0 ! ! D10 D(2,3,4,7) -169.6949 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) -126.784 -DE/DX = 0.0 ! ! D12 D(8,3,4,7) 57.5915 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -175.1886 -DE/DX = 0.0 ! ! D15 D(7,4,5,1) 175.1886 -DE/DX = 0.0 ! ! 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D. BERNAL Job cpu time: 0 days 0 hours 6 minutes 46.6 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 20:13:21 2017.