Entering Link 1 = C:\G09W\l1.exe PID= 4984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Cis_butadiene\Cis_butadiene_CN_AM1_opt_freq. chk -------------- # opt freq am1 -------------- 1/14=-1,18=20,19=15,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------- Cis-butadiene CN AM1 optimisation frequency ------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.88544 2.47357 -0.02733 H -1.81633 2.70966 0.44447 C -0.42733 1.17151 0.15677 H -1.1537 0.46871 0.50798 C -0.31957 3.48701 -0.80275 H 0.25991 4.17082 -0.21836 C 0.83854 0.65347 -0.12207 H 1.27941 0.17695 0.7285 C 0.61717 -0.3773 -1.24462 N 0.45043 -1.15372 -2.09018 C -1.51183 4.2229 -1.44196 N -2.4099 4.77721 -1.92344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3925 estimate D2E/DX2 ! ! R3 R(1,5) 1.3959 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,7) 1.3959 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,11) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.16 estimate D2E/DX2 ! ! R11 R(11,12) 1.16 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.7358 estimate D2E/DX2 ! ! A2 A(2,1,5) 115.9395 estimate D2E/DX2 ! ! A3 A(3,1,5) 128.2382 estimate D2E/DX2 ! ! A4 A(1,3,4) 115.7358 estimate D2E/DX2 ! ! A5 A(1,3,7) 128.2382 estimate D2E/DX2 ! ! A6 A(4,3,7) 115.9395 estimate D2E/DX2 ! ! A7 A(1,5,6) 112.3415 estimate D2E/DX2 ! ! A8 A(1,5,11) 105.287 estimate D2E/DX2 ! ! A9 A(6,5,11) 109.913 estimate D2E/DX2 ! ! A10 A(3,7,8) 112.3415 estimate D2E/DX2 ! ! A11 A(3,7,9) 105.287 estimate D2E/DX2 ! ! A12 A(8,7,9) 109.913 estimate D2E/DX2 ! ! A13 L(7,9,10,12,-1) 180.0 estimate D2E/DX2 ! ! A14 L(5,11,12,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(7,9,10,12,-2) 180.0 estimate D2E/DX2 ! ! A16 L(5,11,12,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 16.27 estimate D2E/DX2 ! ! D2 D(2,1,3,7) -167.2776 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -160.1824 estimate D2E/DX2 ! ! D4 D(5,1,3,7) 16.27 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 84.6923 estimate D2E/DX2 ! ! D6 D(2,1,5,11) -34.9163 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -98.8614 estimate D2E/DX2 ! ! D8 D(3,1,5,11) 141.53 estimate D2E/DX2 ! ! D9 D(1,3,7,8) 125.4914 estimate D2E/DX2 ! ! D10 D(1,3,7,9) -114.9 estimate D2E/DX2 ! ! D11 D(4,3,7,8) -58.0623 estimate D2E/DX2 ! ! D12 D(4,3,7,9) 61.5463 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 49 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885436 2.473568 -0.027332 2 1 0 -1.816331 2.709657 0.444469 3 6 0 -0.427327 1.171513 0.156774 4 1 0 -1.153705 0.468708 0.507975 5 6 0 -0.319571 3.487013 -0.802750 6 1 0 0.259908 4.170822 -0.218361 7 6 0 0.838539 0.653465 -0.122067 8 1 0 1.279408 0.176951 0.728502 9 6 0 0.617171 -0.377298 -1.244619 10 7 0 0.450426 -1.153718 -2.090177 11 6 0 -1.511831 4.222901 -1.441956 12 7 0 -2.409897 4.777206 -1.923437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.392518 2.092364 0.000000 4 H 2.092364 2.337725 1.070000 0.000000 5 C 1.395903 2.097648 2.508753 3.394693 0.000000 6 H 2.056446 2.623950 3.099818 4.028834 1.070000 7 C 2.508753 3.405470 1.395903 2.097648 3.135848 8 H 3.245348 4.009847 2.056446 2.460445 3.982208 9 C 3.444859 4.278346 2.335315 2.631219 4.000705 10 N 4.381445 5.146677 3.350513 3.457730 4.877166 11 C 2.335315 2.437463 3.611517 4.245521 1.540000 12 N 3.350514 3.199071 4.610736 5.104208 2.700000 6 7 8 9 10 6 H 0.000000 7 C 3.565934 0.000000 8 H 4.229295 1.070000 0.000000 9 C 4.676135 1.540000 2.153824 0.000000 10 N 5.647186 2.700000 3.225344 1.160000 0.000000 11 C 2.153824 4.472943 5.373232 5.072813 5.760093 12 N 3.225344 5.550001 6.465764 6.016050 6.586738 11 12 11 C 0.000000 12 N 1.160000 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653622 -0.810008 0.381242 2 1 0 1.242049 -1.076814 1.234160 3 6 0 -0.726485 -0.881143 0.552565 4 1 0 -1.067147 -0.926672 1.565864 5 6 0 1.363870 -0.371420 -0.737567 6 1 0 1.704914 -1.182477 -1.346481 7 6 0 -1.722034 -0.832796 -0.424722 8 1 0 -2.381904 -1.673633 -0.375077 9 6 0 -2.503357 0.464374 -0.144575 10 7 0 -3.091887 1.441463 0.066444 11 6 0 2.569015 0.404807 -0.174808 12 7 0 3.476787 0.989497 0.249088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9462795 0.9026847 0.8166669 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 161.8442326094 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Simple Huckel Guess. Initial guess orbital symmetries: 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.360152774660 A.U. after 18 cycles Convg = 0.6947D-08 -V/T = 1.0151 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40457 -1.35677 -1.31654 -1.18456 -0.98065 Alpha occ. eigenvalues -- -0.76643 -0.70514 -0.66590 -0.62219 -0.58454 Alpha occ. eigenvalues -- -0.54935 -0.52447 -0.51035 -0.50468 -0.49603 Alpha occ. eigenvalues -- -0.48252 -0.48070 -0.40343 -0.31842 Alpha virt. eigenvalues -- -0.11234 -0.01523 0.06050 0.06183 0.06726 Alpha virt. eigenvalues -- 0.06861 0.08343 0.08765 0.11979 0.12244 Alpha virt. eigenvalues -- 0.13582 0.13886 0.14936 0.15276 0.16273 Alpha virt. eigenvalues -- 0.23575 0.23647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118997 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860138 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.104439 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848827 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.004528 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.812362 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.028466 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.805165 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.181185 0.000000 0.000000 0.000000 10 N 0.000000 0.000000 0.000000 5.030794 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.171573 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 5.033525 Mulliken atomic charges: 1 1 C -0.118997 2 H 0.139862 3 C -0.104439 4 H 0.151173 5 C -0.004528 6 H 0.187638 7 C -0.028466 8 H 0.194835 9 C -0.181185 10 N -0.030794 11 C -0.171573 12 N -0.033525 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020865 3 C 0.046734 5 C 0.183109 7 C 0.166369 9 C -0.181185 10 N -0.030794 11 C -0.171573 12 N -0.033525 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6323 Y= -4.8298 Z= 0.6820 Tot= 4.9185 N-N= 1.618442326094D+02 E-N=-2.714166808439D+02 KE=-2.383696368004D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037829362 -0.011259880 0.000655825 2 1 -0.037321853 -0.002598704 -0.002416802 3 6 0.019808271 0.049209794 0.002443825 4 1 -0.028699990 -0.023904981 -0.011267673 5 6 -0.118444544 0.035165524 0.009159848 6 1 0.047338031 0.009454671 -0.015632617 7 6 -0.053696126 -0.084392202 -0.066464528 8 1 0.048053542 0.015412683 0.012277627 9 6 0.020492731 0.039283782 0.061226212 10 7 0.000401114 -0.001559857 -0.007440321 11 6 0.067176068 -0.025899125 0.020642672 12 7 -0.002936609 0.001088296 -0.003184068 ------------------------------------------------------------------- Cartesian Forces: Max 0.118444544 RMS 0.038639943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068836224 RMS 0.027030710 Search for a local minimum. Step number 1 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02143 0.02143 0.02172 0.02172 0.02188 Eigenvalues --- 0.04867 0.04867 0.04867 0.04867 0.06811 Eigenvalues --- 0.06811 0.15988 0.15988 0.16000 0.16000 Eigenvalues --- 0.22005 0.22005 0.23590 0.23590 0.28519 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.46306 0.46306 0.46883 1.27794 1.27794 RFO step: Lambda=-1.05806478D-01 EMin= 2.14295358D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.11598732 RMS(Int)= 0.01285556 Iteration 2 RMS(Cart)= 0.01603761 RMS(Int)= 0.00471775 Iteration 3 RMS(Cart)= 0.00012340 RMS(Int)= 0.00471709 Iteration 4 RMS(Cart)= 0.00000219 RMS(Int)= 0.00471709 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00471709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.03083 0.00000 0.04074 0.04074 2.06274 R2 2.63148 0.00644 0.00000 0.00708 0.00708 2.63855 R3 2.63787 0.00550 0.00000 0.00610 0.00610 2.64398 R4 2.02201 0.03149 0.00000 0.04160 0.04160 2.06361 R5 2.63787 0.02551 0.00000 0.02833 0.02833 2.66620 R6 2.02201 0.02314 0.00000 0.03058 0.03058 2.05258 R7 2.91018 -0.06884 0.00000 -0.11121 -0.11121 2.79897 R8 2.02201 0.02270 0.00000 0.02999 0.02999 2.05199 R9 2.91018 -0.06746 0.00000 -0.10899 -0.10899 2.80119 R10 2.19208 0.00641 0.00000 0.00293 0.00293 2.19501 R11 2.19208 0.00412 0.00000 0.00188 0.00188 2.19396 A1 2.01997 0.00404 0.00000 0.00641 0.00635 2.02632 A2 2.02353 0.00950 0.00000 0.01940 0.01934 2.04286 A3 2.23818 -0.01375 0.00000 -0.02678 -0.02684 2.21134 A4 2.01997 0.00067 0.00000 0.00055 0.00051 2.02048 A5 2.23818 -0.00397 0.00000 -0.00783 -0.00788 2.23030 A6 2.02353 0.00312 0.00000 0.00637 0.00632 2.02985 A7 1.96073 0.05289 0.00000 0.14426 0.13428 2.09501 A8 1.83761 0.04598 0.00000 0.09753 0.08653 1.92413 A9 1.91834 -0.00844 0.00000 0.02098 0.00536 1.92370 A10 1.96073 0.05387 0.00000 0.14242 0.13559 2.09632 A11 1.83761 0.03250 0.00000 0.07002 0.06228 1.89988 A12 1.91834 -0.01033 0.00000 0.00730 -0.00400 1.91434 A13 3.14159 -0.00480 0.00000 -0.01961 -0.01961 3.12198 A14 3.14159 0.00161 0.00000 0.00660 0.00660 3.14819 A15 3.14159 -0.00692 0.00000 -0.02829 -0.02829 3.11330 A16 3.14159 0.00294 0.00000 0.01202 0.01202 3.15362 D1 0.28397 -0.00274 0.00000 -0.01356 -0.01354 0.27043 D2 -2.91954 -0.00645 0.00000 -0.03197 -0.03192 -2.95146 D3 -2.79571 0.00113 0.00000 0.00567 0.00562 -2.79009 D4 0.28397 -0.00258 0.00000 -0.01274 -0.01276 0.27121 D5 1.47816 0.03860 0.00000 0.15606 0.16130 1.63946 D6 -0.60940 -0.00903 0.00000 -0.00965 -0.01482 -0.62422 D7 -1.72546 0.03456 0.00000 0.13640 0.14157 -1.58389 D8 2.47016 -0.01307 0.00000 -0.02931 -0.03455 2.43562 D9 2.19024 -0.03665 0.00000 -0.15462 -0.15850 2.03174 D10 -2.00538 0.00076 0.00000 -0.02376 -0.01985 -2.02523 D11 -1.01338 -0.04044 0.00000 -0.17323 -0.17714 -1.19052 D12 1.07419 -0.00303 0.00000 -0.04237 -0.03849 1.03570 Item Value Threshold Converged? Maximum Force 0.068836 0.000450 NO RMS Force 0.027031 0.000300 NO Maximum Displacement 0.301685 0.001800 NO RMS Displacement 0.116745 0.001200 NO Predicted change in Energy=-5.592182D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968385 2.454221 0.037477 2 1 0 -1.915381 2.681089 0.530654 3 6 0 -0.494778 1.149341 0.187591 4 1 0 -1.221917 0.419058 0.548772 5 6 0 -0.402609 3.463845 -0.748733 6 1 0 0.333188 4.138393 -0.320509 7 6 0 0.778621 0.647160 -0.154299 8 1 0 1.439053 0.265287 0.618431 9 6 0 0.622193 -0.367427 -1.223614 10 7 0 0.509802 -1.136782 -2.086548 11 6 0 -1.464764 4.234292 -1.435784 12 7 0 -2.293668 4.832312 -1.986418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091556 0.000000 3 C 1.396263 2.117087 0.000000 4 H 2.113667 2.366011 1.092014 0.000000 5 C 1.399132 2.130263 2.498425 3.409621 0.000000 6 H 2.158397 2.811454 3.142948 4.124009 1.086180 7 C 2.520769 3.444369 1.410893 2.132719 3.111650 8 H 3.305252 4.134735 2.169534 2.666319 3.935940 9 C 3.475915 4.337072 2.353659 2.675939 3.994293 10 N 4.426265 5.225649 3.377462 3.516304 4.877296 11 C 2.363376 2.546051 3.618445 4.307371 1.481149 12 N 3.392321 3.332643 4.639676 5.201216 2.642096 6 7 8 9 10 6 H 0.000000 7 C 3.523456 0.000000 8 H 4.135878 1.085868 0.000000 9 C 4.604512 1.482326 2.112041 0.000000 10 N 5.565749 2.643539 3.185313 1.161548 0.000000 11 C 2.117939 4.420689 5.329629 5.057294 5.759413 12 N 3.187028 5.505553 6.447957 6.010108 6.595419 11 12 11 C 0.000000 12 N 1.160994 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661068 -0.888992 0.389176 2 1 0 1.240311 -1.263212 1.235303 3 6 0 -0.727671 -0.945767 0.522328 4 1 0 -1.101204 -1.105388 1.535980 5 6 0 1.376941 -0.322754 -0.671236 6 1 0 1.656568 -0.932614 -1.525441 7 6 0 -1.701280 -0.733894 -0.476579 8 1 0 -2.364080 -1.541921 -0.771365 9 6 0 -2.500446 0.462694 -0.120490 10 7 0 -3.106445 1.420286 0.134418 11 6 0 2.556450 0.412079 -0.158810 12 7 0 3.474735 1.000134 0.239751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9406700 0.9032407 0.8169833 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 161.7874342889 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.304748158763 A.U. after 16 cycles Convg = 0.7938D-08 -V/T = 1.0128 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031823302 0.006408991 -0.001939226 2 1 -0.020902656 -0.004457933 -0.010104623 3 6 0.034532194 0.023627471 0.003943108 4 1 -0.015541411 -0.012033688 -0.015820945 5 6 -0.084576886 0.029429947 0.024473972 6 1 0.033759083 -0.009759030 -0.018299797 7 6 -0.056339550 -0.065927140 -0.028684169 8 1 0.030707151 0.028491736 0.000101649 9 6 0.010647456 0.025079434 0.040167513 10 7 0.000292233 -0.003083701 -0.007281940 11 6 0.039825669 -0.020612323 0.017973375 12 7 -0.004226585 0.002836237 -0.004528917 ------------------------------------------------------------------- Cartesian Forces: Max 0.084576886 RMS 0.028433337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041012340 RMS 0.017240176 Search for a local minimum. Step number 2 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.54D-02 DEPred=-5.59D-02 R= 9.91D-01 SS= 1.41D+00 RLast= 4.34D-01 DXNew= 5.0454D-01 1.3010D+00 Trust test= 9.91D-01 RLast= 4.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01879 0.02147 0.02176 0.02183 0.02193 Eigenvalues --- 0.04859 0.04867 0.04867 0.04870 0.05185 Eigenvalues --- 0.05450 0.15951 0.15978 0.15992 0.17613 Eigenvalues --- 0.21994 0.22062 0.22583 0.22976 0.25332 Eigenvalues --- 0.28519 0.37216 0.37230 0.37230 0.37407 Eigenvalues --- 0.46234 0.46862 0.55749 1.27755 1.27824 RFO step: Lambda=-4.18735008D-02 EMin= 1.87948729D-02 Quartic linear search produced a step of 1.60153. Iteration 1 RMS(Cart)= 0.14859191 RMS(Int)= 0.10658632 Iteration 2 RMS(Cart)= 0.08653836 RMS(Int)= 0.03884740 Iteration 3 RMS(Cart)= 0.03411200 RMS(Int)= 0.02259460 Iteration 4 RMS(Cart)= 0.00240666 RMS(Int)= 0.02252653 Iteration 5 RMS(Cart)= 0.00010361 RMS(Int)= 0.02252647 Iteration 6 RMS(Cart)= 0.00000572 RMS(Int)= 0.02252647 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.02252647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06274 0.01265 0.06524 -0.02930 0.03594 2.09868 R2 2.63855 0.00424 0.01133 0.00243 0.01376 2.65231 R3 2.64398 -0.01581 0.00977 -0.08703 -0.07726 2.56672 R4 2.06361 0.01316 0.06663 -0.02853 0.03809 2.10170 R5 2.66620 -0.00881 0.04537 -0.10777 -0.06240 2.60380 R6 2.05258 0.00959 0.04897 -0.02142 0.02755 2.08013 R7 2.79897 -0.04101 -0.17811 -0.00451 -0.18262 2.61634 R8 2.05199 0.00873 0.04802 -0.02481 0.02321 2.07520 R9 2.80119 -0.03994 -0.17455 -0.00262 -0.17717 2.62402 R10 2.19501 0.00742 0.00469 0.00672 0.01141 2.20641 R11 2.19396 0.00663 0.00301 0.00758 0.01059 2.20455 A1 2.02632 0.00277 0.01017 0.00646 0.01635 2.04267 A2 2.04286 0.00389 0.03097 -0.01851 0.01217 2.05503 A3 2.21134 -0.00685 -0.04299 0.01175 -0.03152 2.17982 A4 2.02048 0.00067 0.00081 0.00450 0.00507 2.02555 A5 2.23030 -0.00156 -0.01262 0.00717 -0.00568 2.22462 A6 2.02985 0.00072 0.01012 -0.01195 -0.00206 2.02779 A7 2.09501 0.02534 0.21505 -0.01294 0.14283 2.23784 A8 1.92413 0.02214 0.13858 0.00865 0.08646 2.01059 A9 1.92370 -0.00521 0.00858 0.09442 0.03790 1.96160 A10 2.09632 0.02746 0.21715 -0.00733 0.16309 2.25941 A11 1.89988 0.01800 0.09974 0.03085 0.08169 1.98157 A12 1.91434 -0.00626 -0.00641 0.08190 0.02167 1.93601 A13 3.12198 -0.00321 -0.03140 -0.00358 -0.03498 3.08700 A14 3.14819 0.00214 0.01057 0.02817 0.03874 3.18693 A15 3.11330 -0.00458 -0.04531 -0.00384 -0.04915 3.06415 A16 3.15362 0.00229 0.01926 0.01049 0.02975 3.18336 D1 0.27043 -0.00220 -0.02168 -0.01439 -0.03602 0.23440 D2 -2.95146 -0.00479 -0.05112 -0.01936 -0.07043 -3.02189 D3 -2.79009 0.00050 0.00900 -0.00895 0.00001 -2.79008 D4 0.27121 -0.00209 -0.02043 -0.01392 -0.03440 0.23681 D5 1.63946 0.03494 0.25832 0.26071 0.52964 2.16910 D6 -0.62422 -0.00497 -0.02373 0.12220 0.08792 -0.53630 D7 -1.58389 0.03217 0.22673 0.25626 0.49353 -1.09036 D8 2.43562 -0.00775 -0.05533 0.11775 0.05181 2.48743 D9 2.03174 -0.03461 -0.25384 -0.30275 -0.56691 1.46483 D10 -2.02523 -0.00173 -0.03179 -0.15969 -0.18119 -2.20642 D11 -1.19052 -0.03722 -0.28370 -0.30709 -0.60107 -1.79159 D12 1.03570 -0.00433 -0.06164 -0.16403 -0.21535 0.82034 Item Value Threshold Converged? Maximum Force 0.041012 0.000450 NO RMS Force 0.017240 0.000300 NO Maximum Displacement 0.807422 0.001800 NO RMS Displacement 0.255038 0.001200 NO Predicted change in Energy=-8.269224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086905 2.424865 0.057167 2 1 0 -2.080141 2.618182 0.514861 3 6 0 -0.585698 1.117093 0.149131 4 1 0 -1.312940 0.336114 0.462372 5 6 0 -0.512865 3.428667 -0.655362 6 1 0 0.478538 3.884975 -0.511952 7 6 0 0.663968 0.670529 -0.221615 8 1 0 1.607721 0.692557 0.339438 9 6 0 0.630660 -0.409379 -1.093869 10 7 0 0.628581 -1.255598 -1.898332 11 6 0 -1.398888 4.281376 -1.291535 12 7 0 -2.110677 4.991407 -1.883282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110574 0.000000 3 C 1.403544 2.149509 0.000000 4 H 2.139665 2.408151 1.112173 0.000000 5 C 1.358248 2.117230 2.448651 3.384278 0.000000 6 H 2.215046 3.034131 3.038223 4.093057 1.100756 7 C 2.494187 3.444689 1.377874 2.118451 3.029917 8 H 3.215832 4.164028 2.242216 2.944897 3.601778 9 C 3.508255 4.370650 2.314021 2.599082 4.028713 10 N 4.506959 5.307245 3.360988 3.446153 4.978977 11 C 2.315807 2.548213 3.570643 4.318411 1.384509 12 N 3.376476 3.374051 4.633204 5.273541 2.550088 6 7 8 9 10 6 H 0.000000 7 C 3.232854 0.000000 8 H 3.491626 1.098151 0.000000 9 C 4.336270 1.388574 2.055062 0.000000 10 N 5.326355 2.553937 3.124362 1.167584 0.000000 11 C 2.071138 4.293987 4.957761 5.114813 5.927640 12 N 3.131897 5.397202 6.103039 6.107912 6.821205 11 12 11 C 0.000000 12 N 1.166599 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691456 -0.891309 0.374066 2 1 0 1.250465 -1.351960 1.215899 3 6 0 -0.709918 -0.927146 0.443358 4 1 0 -1.143384 -1.201178 1.430244 5 6 0 1.405942 -0.227585 -0.571353 6 1 0 1.418324 -0.396565 -1.658991 7 6 0 -1.607184 -0.543346 -0.529343 8 1 0 -1.989011 -1.109803 -1.389151 9 6 0 -2.547341 0.376651 -0.084544 10 7 0 -3.289016 1.218275 0.239245 11 6 0 2.567363 0.374360 -0.117888 12 7 0 3.526402 0.937404 0.234500 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8471886 0.8722890 0.8111489 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 162.8835937170 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.227645648273 A.U. after 15 cycles Convg = 0.6317D-08 -V/T = 1.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005637198 0.003950878 0.017712183 2 1 -0.006081220 -0.006960133 -0.011507276 3 6 0.021602329 -0.002688334 0.012998223 4 1 -0.006917183 0.000101280 -0.016968627 5 6 0.004037972 0.005337461 0.035706444 6 1 0.013025820 -0.020019416 -0.013814098 7 6 -0.019954284 -0.008794222 0.033291649 8 1 0.007191934 0.031431930 -0.009137543 9 6 0.006902645 -0.040491044 -0.023830455 10 7 -0.000324019 -0.000370900 0.000066407 11 6 -0.023134632 0.038291507 -0.024099806 12 7 -0.001986560 0.000210994 -0.000417102 ------------------------------------------------------------------- Cartesian Forces: Max 0.040491044 RMS 0.017628388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.051049979 RMS 0.015319514 Search for a local minimum. Step number 3 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.71D-02 DEPred=-8.27D-02 R= 9.32D-01 SS= 1.41D+00 RLast= 1.21D+00 DXNew= 8.4853D-01 3.6168D+00 Trust test= 9.32D-01 RLast= 1.21D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01368 0.02147 0.02188 0.02189 0.02199 Eigenvalues --- 0.02880 0.03370 0.04866 0.04867 0.04875 Eigenvalues --- 0.04916 0.15953 0.15971 0.15997 0.17711 Eigenvalues --- 0.21537 0.22022 0.22110 0.22223 0.28516 Eigenvalues --- 0.36897 0.37213 0.37230 0.37238 0.41852 Eigenvalues --- 0.46306 0.52276 0.55797 1.27650 1.27804 RFO step: Lambda=-5.36358078D-02 EMin= 1.36788623D-02 Quartic linear search produced a step of 0.40948. Iteration 1 RMS(Cart)= 0.16611618 RMS(Int)= 0.08735955 Iteration 2 RMS(Cart)= 0.07394316 RMS(Int)= 0.02552598 Iteration 3 RMS(Cart)= 0.02160952 RMS(Int)= 0.01197003 Iteration 4 RMS(Cart)= 0.00105995 RMS(Int)= 0.01194102 Iteration 5 RMS(Cart)= 0.00001526 RMS(Int)= 0.01194101 Iteration 6 RMS(Cart)= 0.00000035 RMS(Int)= 0.01194101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09868 -0.00050 0.01472 -0.00333 0.01139 2.11007 R2 2.65231 0.02219 0.00563 0.04175 0.04739 2.69970 R3 2.56672 0.01557 -0.03164 0.04092 0.00929 2.57600 R4 2.10170 -0.00033 0.01560 -0.00314 0.01246 2.11416 R5 2.60380 0.00020 -0.02555 0.01014 -0.01541 2.58840 R6 2.08013 0.00163 0.01128 0.00222 0.01349 2.09362 R7 2.61634 0.05105 -0.07478 0.16983 0.09505 2.71139 R8 2.07520 0.00214 0.00950 0.00396 0.01347 2.08867 R9 2.62402 0.04655 -0.07255 0.15577 0.08323 2.70725 R10 2.20641 0.00022 0.00467 -0.00109 0.00358 2.21000 R11 2.20455 0.00155 0.00434 -0.00003 0.00431 2.20886 A1 2.04267 -0.00364 0.00670 -0.01769 -0.01108 2.03160 A2 2.05503 0.00102 0.00498 0.00621 0.01110 2.06613 A3 2.17982 0.00266 -0.01291 0.01225 -0.00074 2.17907 A4 2.02555 -0.00303 0.00208 -0.01413 -0.01212 2.01343 A5 2.22462 0.00183 -0.00233 0.00699 0.00459 2.22921 A6 2.02779 0.00122 -0.00084 0.00762 0.00670 2.03448 A7 2.23784 -0.01069 0.05849 -0.03245 -0.00686 2.23097 A8 2.01059 0.02030 0.03540 0.08119 0.08368 2.09426 A9 1.96160 -0.00286 0.01552 0.01173 -0.00573 1.95587 A10 2.25941 -0.00845 0.06678 -0.02575 0.01365 2.27306 A11 1.98157 0.01775 0.03345 0.07133 0.07726 2.05883 A12 1.93601 -0.00178 0.00887 0.01878 -0.00026 1.93575 A13 3.08700 0.00018 -0.01432 0.00519 -0.00913 3.07787 A14 3.18693 -0.00280 0.01586 -0.03363 -0.01776 3.16917 A15 3.06415 0.00080 -0.02012 0.01266 -0.00746 3.05669 A16 3.18336 0.00069 0.01218 0.00327 0.01545 3.19882 D1 0.23440 -0.00060 -0.01475 -0.00358 -0.01833 0.21608 D2 -3.02189 -0.00036 -0.02884 0.00203 -0.02679 -3.04868 D3 -2.79008 -0.00104 0.00000 -0.01180 -0.01182 -2.80190 D4 0.23681 -0.00080 -0.01409 -0.00619 -0.02028 0.21653 D5 2.16910 0.02267 0.21688 0.21547 0.43327 2.60237 D6 -0.53630 0.00308 0.03600 0.03702 0.07212 -0.46418 D7 -1.09036 0.02282 0.20209 0.22228 0.42528 -0.66508 D8 2.48743 0.00323 0.02122 0.04384 0.06413 2.55156 D9 1.46483 -0.02700 -0.23214 -0.26454 -0.49875 0.96608 D10 -2.20642 -0.00869 -0.07419 -0.10463 -0.17674 -2.38317 D11 -1.79159 -0.02700 -0.24613 -0.26015 -0.50836 -2.29995 D12 0.82034 -0.00869 -0.08818 -0.10025 -0.18636 0.63399 Item Value Threshold Converged? Maximum Force 0.051050 0.000450 NO RMS Force 0.015320 0.000300 NO Maximum Displacement 0.576689 0.001800 NO RMS Displacement 0.228331 0.001200 NO Predicted change in Energy=-5.146343D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157870 2.408514 0.066901 2 1 0 -2.174133 2.560231 0.503919 3 6 0 -0.635814 1.079722 0.119112 4 1 0 -1.374225 0.285193 0.393172 5 6 0 -0.572718 3.450123 -0.589499 6 1 0 0.507762 3.681333 -0.670385 7 6 0 0.612280 0.654455 -0.251759 8 1 0 1.610305 0.997728 0.076489 9 6 0 0.711687 -0.559162 -1.006505 10 7 0 0.813644 -1.491991 -1.704444 11 6 0 -1.387107 4.457614 -1.206270 12 7 0 -2.032456 5.257029 -1.763712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116599 0.000000 3 C 1.428621 2.169426 0.000000 4 H 2.159110 2.414108 1.118765 0.000000 5 C 1.363163 2.133542 2.474856 3.409522 0.000000 6 H 2.222158 3.135031 2.949483 4.025766 1.107897 7 C 2.512309 3.459353 1.369721 2.120964 3.055168 8 H 3.106961 4.116562 2.248019 3.084706 3.350130 9 C 3.668044 4.509983 2.401814 2.650105 4.230598 10 N 4.715768 5.497652 3.469869 3.513565 5.252579 11 C 2.423287 2.672867 3.705567 4.468498 1.434808 12 N 3.497153 3.526322 4.790149 5.459356 2.602790 6 7 8 9 10 6 H 0.000000 7 C 3.057476 0.000000 8 H 2.995857 1.105277 0.000000 9 C 4.258680 1.432616 2.098641 0.000000 10 N 5.284517 2.599629 3.163082 1.169480 0.000000 11 C 2.116675 4.401438 4.754026 5.441772 6.363118 12 N 3.182905 5.519449 5.898957 6.475473 7.324825 11 12 11 C 0.000000 12 N 1.168880 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711247 -0.931202 0.253500 2 1 0 1.233051 -1.566010 1.009498 3 6 0 -0.716853 -0.944660 0.289633 4 1 0 -1.168785 -1.413902 1.199141 5 6 0 1.462905 -0.108012 -0.531090 6 1 0 1.256670 0.214487 -1.570752 7 6 0 -1.583002 -0.340101 -0.582393 8 1 0 -1.667404 -0.428014 -1.680931 9 6 0 -2.713655 0.349663 -0.036282 10 7 0 -3.588810 1.000206 0.386308 11 6 0 2.728012 0.375765 -0.057658 12 7 0 3.733746 0.826182 0.332090 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7643406 0.7786886 0.7401965 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.8499543376 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.182021442011 A.U. after 14 cycles Convg = 0.4242D-08 -V/T = 1.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007806190 0.018301193 0.002097177 2 1 0.002198166 -0.005094710 -0.009888812 3 6 0.022457667 -0.008205539 0.000921677 4 1 -0.001533909 0.005392691 -0.013213105 5 6 -0.016178754 0.008904720 0.004201137 6 1 -0.002211127 -0.013927134 -0.006116156 7 6 -0.013965292 -0.020057443 0.005727056 8 1 -0.006983692 0.018060740 -0.010615607 9 6 0.001645218 -0.006707580 0.003943834 10 7 -0.001370668 0.010342865 0.009164691 11 6 0.000602602 0.002133470 0.007074705 12 7 0.007533598 -0.009143273 0.006703403 ------------------------------------------------------------------- Cartesian Forces: Max 0.022457667 RMS 0.009883328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021574135 RMS 0.009190235 Search for a local minimum. Step number 4 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.56D-02 DEPred=-5.15D-02 R= 8.87D-01 SS= 1.41D+00 RLast= 9.93D-01 DXNew= 1.4270D+00 2.9793D+00 Trust test= 8.87D-01 RLast= 9.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01110 0.02148 0.02188 0.02189 0.02192 Eigenvalues --- 0.02221 0.03985 0.04866 0.04868 0.04888 Eigenvalues --- 0.04977 0.15945 0.15947 0.16001 0.18563 Eigenvalues --- 0.20982 0.22022 0.22076 0.22175 0.28526 Eigenvalues --- 0.37138 0.37226 0.37230 0.37253 0.43640 Eigenvalues --- 0.46268 0.50118 0.65741 1.27792 1.29311 RFO step: Lambda=-4.53910003D-02 EMin= 1.11019379D-02 Quartic linear search produced a step of 0.93610. Iteration 1 RMS(Cart)= 0.23290430 RMS(Int)= 0.14265618 Iteration 2 RMS(Cart)= 0.16813907 RMS(Int)= 0.07058327 Iteration 3 RMS(Cart)= 0.05484255 RMS(Int)= 0.02045535 Iteration 4 RMS(Cart)= 0.01955926 RMS(Int)= 0.00848352 Iteration 5 RMS(Cart)= 0.00079711 RMS(Int)= 0.00845685 Iteration 6 RMS(Cart)= 0.00000577 RMS(Int)= 0.00845685 Iteration 7 RMS(Cart)= 0.00000010 RMS(Int)= 0.00845685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11007 -0.00657 0.01066 -0.00988 0.00078 2.11085 R2 2.69970 0.00104 0.04436 -0.00715 0.03721 2.73691 R3 2.57600 -0.01931 0.00869 -0.05927 -0.05057 2.52543 R4 2.11416 -0.00605 0.01166 -0.00801 0.00365 2.11781 R5 2.58840 -0.02157 -0.01442 -0.05025 -0.06467 2.52373 R6 2.09362 -0.00462 0.01263 -0.00768 0.00496 2.09858 R7 2.71139 -0.01546 0.08898 -0.13730 -0.04833 2.66307 R8 2.08867 -0.00385 0.01261 -0.00548 0.00712 2.09579 R9 2.70725 -0.00996 0.07791 -0.10942 -0.03151 2.67574 R10 2.21000 -0.01384 0.00335 -0.01404 -0.01069 2.19931 R11 2.20886 -0.01361 0.00404 -0.01444 -0.01041 2.19846 A1 2.03160 -0.00096 -0.01037 -0.00063 -0.01120 2.02039 A2 2.06613 0.00200 0.01039 0.01840 0.02861 2.09475 A3 2.17907 -0.00084 -0.00070 -0.01328 -0.01417 2.16491 A4 2.01343 -0.00069 -0.01135 -0.00307 -0.01454 1.99889 A5 2.22921 -0.00338 0.00430 -0.02140 -0.01721 2.21200 A6 2.03448 0.00422 0.00627 0.02805 0.03422 2.06870 A7 2.23097 -0.00951 -0.00642 -0.04226 -0.07082 2.16015 A8 2.09426 0.00359 0.07833 0.00537 0.06156 2.15582 A9 1.95587 0.00592 -0.00537 0.03066 0.00295 1.95882 A10 2.27306 -0.01209 0.01278 -0.05796 -0.06602 2.20704 A11 2.05883 0.00625 0.07232 0.01753 0.06902 2.12785 A12 1.93575 0.00611 -0.00025 0.03282 0.01172 1.94747 A13 3.07787 0.00200 -0.00855 0.02911 0.02056 3.09842 A14 3.16917 -0.00004 -0.01663 0.00224 -0.01439 3.15478 A15 3.05669 0.00115 -0.00699 0.01452 0.00753 3.06422 A16 3.19882 -0.00048 0.01447 -0.00885 0.00562 3.20444 D1 0.21608 -0.00019 -0.01715 0.00037 -0.01681 0.19927 D2 -3.04868 0.00165 -0.02508 0.03869 0.01331 -3.03537 D3 -2.80190 -0.00231 -0.01107 -0.04430 -0.05505 -2.85696 D4 0.21653 -0.00047 -0.01899 -0.00597 -0.02493 0.19159 D5 2.60237 0.00934 0.40558 0.08024 0.48440 3.08677 D6 -0.46418 0.00894 0.06751 0.19107 0.25966 -0.20452 D7 -0.66508 0.01130 0.39810 0.12442 0.52145 -0.14363 D8 2.55156 0.01090 0.06003 0.23526 0.29671 2.84827 D9 0.96608 -0.01622 -0.46688 -0.21889 -0.68555 0.28053 D10 -2.38317 -0.01343 -0.16545 -0.26432 -0.43028 -2.81345 D11 -2.29995 -0.01467 -0.47587 -0.18210 -0.65747 -2.95742 D12 0.63399 -0.01188 -0.17445 -0.22753 -0.40220 0.23179 Item Value Threshold Converged? Maximum Force 0.021574 0.000450 NO RMS Force 0.009190 0.000300 NO Maximum Displacement 1.219916 0.001800 NO RMS Displacement 0.441141 0.001200 NO Predicted change in Energy=-4.000809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243118 2.374991 -0.058091 2 1 0 -2.269707 2.485548 0.368066 3 6 0 -0.699445 1.032619 -0.050006 4 1 0 -1.442971 0.231011 0.196077 5 6 0 -0.634989 3.425034 -0.618056 6 1 0 0.401882 3.398518 -1.014860 7 6 0 0.538251 0.669919 -0.396585 8 1 0 1.414993 1.340195 -0.506298 9 6 0 0.860925 -0.668226 -0.728452 10 7 0 1.128929 -1.751494 -1.058892 11 6 0 -1.293492 4.631995 -0.927179 12 7 0 -1.839904 5.610679 -1.238703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117013 0.000000 3 C 1.448312 2.179795 0.000000 4 H 2.168224 2.407491 1.120697 0.000000 5 C 1.336402 2.127763 2.459773 3.393734 0.000000 6 H 2.160795 3.143785 2.782327 3.860434 1.110520 7 C 2.489001 3.430135 1.335500 2.114031 3.002699 8 H 2.887429 3.956433 2.184870 3.145088 2.925999 9 C 3.759993 4.577062 2.405809 2.640325 4.359440 10 N 4.863753 5.616000 3.480243 3.481370 5.486545 11 C 2.419073 2.690332 3.752043 4.544525 1.409233 12 N 3.495665 3.540181 4.865417 5.581844 2.571783 6 7 8 9 10 6 H 0.000000 7 C 2.801092 0.000000 8 H 2.349835 1.109046 0.000000 9 C 4.102579 1.415939 2.095256 0.000000 10 N 5.201266 2.578913 3.153686 1.163824 0.000000 11 C 2.098439 4.397142 4.283571 5.724801 6.828939 12 N 3.157430 5.547603 5.419208 6.854158 7.940270 11 12 11 C 0.000000 12 N 1.163373 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728102 -0.834776 -0.123313 2 1 0 1.204402 -1.829934 0.051374 3 6 0 -0.719761 -0.815848 -0.092621 4 1 0 -1.189114 -1.755020 0.299332 5 6 0 1.488020 0.257303 -0.249248 6 1 0 1.084755 1.267386 -0.473670 7 6 0 -1.511469 0.219773 -0.382874 8 1 0 -1.218054 1.142111 -0.924340 9 6 0 -2.861788 0.271368 0.040047 10 7 0 -3.955591 0.354425 0.428868 11 6 0 2.862959 0.288326 0.058191 12 7 0 3.984396 0.339657 0.363448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3796070 0.7034689 0.6804050 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.9253934918 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.147655880445 A.U. after 14 cycles Convg = 0.6460D-08 -V/T = 1.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006744856 -0.008859374 0.010325019 2 1 0.006190381 -0.002459821 -0.003242234 3 6 -0.017018052 -0.000907335 0.004824297 4 1 0.003056346 0.006776316 -0.003592946 5 6 0.011039221 0.001716887 -0.012771817 6 1 -0.000877091 -0.003552852 0.002811175 7 6 0.015362339 -0.000259779 -0.005242365 8 1 -0.006351681 0.004482409 -0.001007484 9 6 0.000227798 -0.005517966 0.003322193 10 7 0.001000085 -0.001675637 0.000653317 11 6 -0.005090854 0.006492470 0.003805659 12 7 -0.000793636 0.003764679 0.000115188 ------------------------------------------------------------------- Cartesian Forces: Max 0.017018052 RMS 0.006334910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011108346 RMS 0.005116219 Search for a local minimum. Step number 5 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.44D-02 DEPred=-4.00D-02 R= 8.59D-01 SS= 1.41D+00 RLast= 1.40D+00 DXNew= 2.4000D+00 4.1878D+00 Trust test= 8.59D-01 RLast= 1.40D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01640 0.02149 0.02170 0.02178 0.02185 Eigenvalues --- 0.02196 0.03693 0.04866 0.04874 0.04917 Eigenvalues --- 0.04981 0.15934 0.15971 0.16005 0.18232 Eigenvalues --- 0.21070 0.22015 0.22137 0.22164 0.28555 Eigenvalues --- 0.37180 0.37225 0.37233 0.37360 0.43945 Eigenvalues --- 0.46337 0.49534 0.68469 1.27785 1.29703 RFO step: Lambda=-8.47846670D-03 EMin= 1.64000042D-02 Quartic linear search produced a step of 0.24283. Iteration 1 RMS(Cart)= 0.23033957 RMS(Int)= 0.02864680 Iteration 2 RMS(Cart)= 0.07119782 RMS(Int)= 0.00538037 Iteration 3 RMS(Cart)= 0.00381909 RMS(Int)= 0.00160203 Iteration 4 RMS(Cart)= 0.00006834 RMS(Int)= 0.00160147 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00160147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11085 -0.00720 0.00019 -0.01287 -0.01268 2.09816 R2 2.73691 -0.00409 0.00904 -0.01122 -0.00219 2.73472 R3 2.52543 0.01111 -0.01228 0.03754 0.02526 2.55070 R4 2.11781 -0.00766 0.00089 -0.01456 -0.01367 2.10414 R5 2.52373 0.01087 -0.01570 0.04194 0.02623 2.54996 R6 2.09858 -0.00174 0.00120 0.00146 0.00267 2.10125 R7 2.66307 0.01069 -0.01174 0.03190 0.02016 2.68322 R8 2.09579 -0.00221 0.00173 -0.00063 0.00110 2.09689 R9 2.67574 0.00615 -0.00765 0.00993 0.00228 2.67802 R10 2.19931 0.00160 -0.00260 0.00431 0.00171 2.20102 R11 2.19846 0.00351 -0.00253 0.00590 0.00337 2.20183 A1 2.02039 -0.00202 -0.00272 -0.00817 -0.01179 2.00861 A2 2.09475 0.00106 0.00695 0.01031 0.01637 2.11111 A3 2.16491 0.00115 -0.00344 0.00286 -0.00147 2.16344 A4 1.99889 0.00037 -0.00353 0.00298 -0.00165 1.99724 A5 2.21200 -0.00445 -0.00418 -0.02019 -0.02546 2.18654 A6 2.06870 0.00428 0.00831 0.02348 0.03069 2.09940 A7 2.16015 -0.00369 -0.01720 0.00907 -0.01315 2.14700 A8 2.15582 -0.00037 0.01495 0.00094 0.01086 2.16668 A9 1.95882 0.00495 0.00072 0.01488 0.01056 1.96938 A10 2.20704 -0.00863 -0.01603 -0.02405 -0.04237 2.16467 A11 2.12785 0.00300 0.01676 0.00979 0.02426 2.15211 A12 1.94747 0.00578 0.00285 0.01836 0.01892 1.96638 A13 3.09842 0.00283 0.00499 0.04251 0.04751 3.14593 A14 3.15478 0.00131 -0.00349 0.03695 0.03345 3.18823 A15 3.06422 -0.00003 0.00183 -0.01850 -0.01667 3.04755 A16 3.20444 -0.00251 0.00137 -0.04646 -0.04510 3.15934 D1 0.19927 -0.00014 -0.00408 -0.01191 -0.01590 0.18337 D2 -3.03537 0.00269 0.00323 0.07047 0.07291 -2.96246 D3 -2.85696 -0.00270 -0.01337 -0.08013 -0.09270 -2.94966 D4 0.19159 0.00013 -0.00605 0.00225 -0.00389 0.18770 D5 3.08677 -0.00206 0.11763 -0.08824 0.02908 3.11585 D6 -0.20452 0.00629 0.06305 0.13386 0.19654 -0.00797 D7 -0.14363 0.00046 0.12662 -0.01815 0.10885 -0.03479 D8 2.84827 0.00882 0.07205 0.20395 0.27630 3.12457 D9 0.28053 -0.00403 -0.16647 -0.07781 -0.24471 0.03582 D10 -2.81345 -0.00854 -0.10449 -0.19553 -0.30043 -3.11388 D11 -2.95742 -0.00132 -0.15965 0.00642 -0.15282 -3.11024 D12 0.23179 -0.00582 -0.09767 -0.11130 -0.20854 0.02325 Item Value Threshold Converged? Maximum Force 0.011108 0.000450 NO RMS Force 0.005116 0.000300 NO Maximum Displacement 0.912199 0.001800 NO RMS Displacement 0.292292 0.001200 NO Predicted change in Energy=-6.925123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314750 2.330226 -0.188213 2 1 0 -2.303898 2.438457 0.304373 3 6 0 -0.773048 0.988283 -0.188495 4 1 0 -1.490418 0.201958 0.138423 5 6 0 -0.696230 3.393047 -0.744741 6 1 0 0.304396 3.328466 -1.225336 7 6 0 0.484122 0.655378 -0.548397 8 1 0 1.256965 1.389757 -0.856087 9 6 0 0.961668 -0.678793 -0.563847 10 7 0 1.361818 -1.772558 -0.576177 11 6 0 -1.233114 4.707390 -0.764159 12 7 0 -1.636155 5.799177 -0.820323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110301 0.000000 3 C 1.447154 2.165508 0.000000 4 H 2.160342 2.385628 1.113464 0.000000 5 C 1.349770 2.143940 2.469454 3.404962 0.000000 6 H 2.166504 3.152034 2.777117 3.854380 1.111932 7 C 2.484108 3.417550 1.349382 2.139186 2.987744 8 H 2.818556 3.889239 2.174354 3.154049 2.800096 9 C 3.791751 4.597279 2.435009 2.698449 4.400140 10 N 4.913998 5.652034 3.511437 3.541837 5.563044 11 C 2.447302 2.726976 3.791413 4.602150 1.419901 12 N 3.540690 3.606281 4.928374 5.680608 2.584305 6 7 8 9 10 6 H 0.000000 7 C 2.763322 0.000000 8 H 2.191421 1.109627 0.000000 9 C 4.114328 1.417145 2.109859 0.000000 10 N 5.249762 2.581859 3.176410 1.164729 0.000000 11 C 2.116141 4.406162 4.149173 5.819636 6.982746 12 N 3.167678 5.570296 5.273937 6.984165 8.147308 11 12 11 C 0.000000 12 N 1.165159 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719181 -0.824458 -0.034730 2 1 0 1.171612 -1.834511 -0.123417 3 6 0 -0.727149 -0.801677 0.008444 4 1 0 -1.200033 -1.802079 0.132452 5 6 0 1.493006 0.279241 0.035442 6 1 0 1.076378 1.308097 0.100772 7 6 0 -1.492250 0.306024 -0.083485 8 1 0 -1.088853 1.328354 -0.236409 9 6 0 -2.906959 0.283476 -0.003543 10 7 0 -4.069985 0.272168 0.058388 11 6 0 2.912605 0.259914 0.013401 12 7 0 4.077169 0.297120 0.014957 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5973376 0.6834764 0.6552345 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.4293317478 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.141987819721 A.U. after 13 cycles Convg = 0.5554D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003874044 0.007233504 -0.002712734 2 1 0.003017119 0.000213518 -0.002275046 3 6 0.003628609 -0.005160852 -0.001056723 4 1 0.003597772 0.002828961 -0.001737424 5 6 0.000098678 -0.001361017 0.003046597 6 1 -0.003957756 -0.002284087 0.001141060 7 6 -0.002079545 0.003614709 0.000486384 8 1 -0.004494256 0.000929850 0.000757271 9 6 -0.003251052 -0.002907614 0.002321137 10 7 0.000251839 0.001509359 -0.000508525 11 6 -0.000938450 -0.001723443 -0.000800319 12 7 0.000252998 -0.002892890 0.001338322 ------------------------------------------------------------------- Cartesian Forces: Max 0.007233504 RMS 0.002729549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010546943 RMS 0.003269906 Search for a local minimum. Step number 6 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.67D-03 DEPred=-6.93D-03 R= 8.18D-01 SS= 1.41D+00 RLast= 6.10D-01 DXNew= 4.0363D+00 1.8292D+00 Trust test= 8.18D-01 RLast= 6.10D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01802 0.02148 0.02156 0.02169 0.02185 Eigenvalues --- 0.02194 0.04132 0.04849 0.04866 0.04926 Eigenvalues --- 0.05358 0.15788 0.16000 0.16049 0.17268 Eigenvalues --- 0.21142 0.21743 0.22036 0.22160 0.28672 Eigenvalues --- 0.36089 0.37216 0.37230 0.37261 0.43544 Eigenvalues --- 0.46371 0.49864 0.74625 1.27800 1.30195 RFO step: Lambda=-1.33955661D-03 EMin= 1.80179615D-02 Quartic linear search produced a step of 0.00680. Iteration 1 RMS(Cart)= 0.02366434 RMS(Int)= 0.01337315 Iteration 2 RMS(Cart)= 0.01864545 RMS(Int)= 0.00676193 Iteration 3 RMS(Cart)= 0.00739215 RMS(Int)= 0.00035701 Iteration 4 RMS(Cart)= 0.00008342 RMS(Int)= 0.00012816 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00012813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09816 -0.00368 -0.00009 -0.01071 -0.01080 2.08737 R2 2.73472 -0.00163 -0.00001 -0.00266 -0.00268 2.73205 R3 2.55070 -0.01055 0.00017 -0.01363 -0.01346 2.53724 R4 2.10414 -0.00483 -0.00009 -0.01397 -0.01406 2.09008 R5 2.54996 -0.01050 0.00018 -0.01338 -0.01320 2.53676 R6 2.10125 -0.00392 0.00002 -0.00897 -0.00895 2.09230 R7 2.68322 -0.00402 0.00014 -0.00515 -0.00501 2.67821 R8 2.09689 -0.00272 0.00001 -0.00582 -0.00581 2.09108 R9 2.67802 0.00029 0.00002 0.00628 0.00629 2.68431 R10 2.20102 -0.00133 0.00001 -0.00116 -0.00115 2.19987 R11 2.20183 -0.00286 0.00002 -0.00209 -0.00207 2.19977 A1 2.00861 -0.00033 -0.00008 -0.00339 -0.00347 2.00513 A2 2.11111 -0.00178 0.00011 -0.00549 -0.00539 2.10572 A3 2.16344 0.00211 -0.00001 0.00888 0.00886 2.17230 A4 1.99724 0.00147 -0.00001 0.00687 0.00676 2.00400 A5 2.18654 -0.00127 -0.00017 -0.01023 -0.01049 2.17605 A6 2.09940 -0.00020 0.00021 0.00345 0.00356 2.10296 A7 2.14700 -0.00024 -0.00009 -0.00613 -0.00667 2.14033 A8 2.16668 -0.00438 0.00007 -0.01565 -0.01603 2.15065 A9 1.96938 0.00464 0.00007 0.02257 0.02219 1.99157 A10 2.16467 -0.00251 -0.00029 -0.02321 -0.02351 2.14116 A11 2.15211 -0.00280 0.00017 -0.00755 -0.00740 2.14471 A12 1.96638 0.00532 0.00013 0.03081 0.03093 1.99731 A13 3.14593 -0.00006 0.00032 0.00478 0.00511 3.15104 A14 3.18823 -0.00278 0.00023 -0.05368 -0.05345 3.13478 A15 3.04755 -0.00011 -0.00011 -0.00662 -0.00674 3.04081 A16 3.15934 -0.00111 -0.00031 -0.02933 -0.02964 3.12970 D1 0.18337 -0.00019 -0.00011 -0.01192 -0.01203 0.17133 D2 -2.96246 0.00013 0.00050 0.01150 0.01199 -2.95047 D3 -2.94966 -0.00003 -0.00063 -0.01163 -0.01226 -2.96192 D4 0.18770 0.00029 -0.00003 0.01179 0.01177 0.19947 D5 3.11585 0.00110 0.00020 0.05700 0.05719 -3.11014 D6 -0.00797 -0.00012 0.00134 -0.00233 -0.00098 -0.00896 D7 -0.03479 0.00094 0.00074 0.05670 0.05744 0.02265 D8 3.12457 -0.00029 0.00188 -0.00262 -0.00073 3.12384 D9 0.03582 -0.00061 -0.00167 -0.05687 -0.05853 -0.02271 D10 -3.11388 -0.00068 -0.00204 -0.04993 -0.05197 3.11734 D11 -3.11024 -0.00027 -0.00104 -0.03217 -0.03322 3.13973 D12 0.02325 -0.00034 -0.00142 -0.02523 -0.02665 -0.00341 Item Value Threshold Converged? Maximum Force 0.010547 0.000450 NO RMS Force 0.003270 0.000300 NO Maximum Displacement 0.167218 0.001800 NO RMS Displacement 0.049640 0.001200 NO Predicted change in Energy=-6.837689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296418 2.336718 -0.209199 2 1 0 -2.279974 2.452417 0.280028 3 6 0 -0.775238 0.988208 -0.216097 4 1 0 -1.491224 0.212043 0.112865 5 6 0 -0.673073 3.394968 -0.751654 6 1 0 0.298988 3.311562 -1.275129 7 6 0 0.478093 0.655522 -0.563239 8 1 0 1.223062 1.401654 -0.899044 9 6 0 0.958997 -0.680624 -0.528734 10 7 0 1.363970 -1.771726 -0.502815 11 6 0 -1.218305 4.703138 -0.748124 12 7 0 -1.667525 5.776909 -0.731836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104587 0.000000 3 C 1.445737 2.157377 0.000000 4 H 2.157758 2.381039 1.106022 0.000000 5 C 1.342650 2.129530 2.467742 3.398202 0.000000 6 H 2.152173 3.131723 2.770106 3.839063 1.107198 7 C 2.469950 3.398067 1.342396 2.128849 2.977456 8 H 2.774528 3.842600 2.151873 3.131530 2.755059 9 C 3.780655 4.578315 2.426997 2.685532 4.395884 10 N 4.903384 5.633342 3.503662 3.530797 5.559333 11 C 2.428268 2.692579 3.778897 4.581017 1.417250 12 N 3.499398 3.528627 4.898349 5.631371 2.581273 6 7 8 9 10 6 H 0.000000 7 C 2.755615 0.000000 8 H 2.154785 1.106551 0.000000 9 C 4.114641 1.420474 2.131371 0.000000 10 N 5.250759 2.584562 3.201123 1.164121 0.000000 11 C 2.125181 4.392623 4.108873 5.811512 6.975111 12 N 3.200043 5.555241 5.246552 6.974210 8.137831 11 12 11 C 0.000000 12 N 1.164066 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723277 -0.789685 -0.024919 2 1 0 1.182303 -1.788458 -0.133821 3 6 0 -0.721277 -0.787126 0.033494 4 1 0 -1.183669 -1.786853 0.133608 5 6 0 1.488787 0.310593 0.053133 6 1 0 1.065117 1.324094 0.191716 7 6 0 -1.486989 0.312536 -0.046851 8 1 0 -1.063048 1.329846 -0.145892 9 6 0 -2.906382 0.268048 -0.013790 10 7 0 -4.069975 0.243094 0.010796 11 6 0 2.905059 0.275591 0.013819 12 7 0 4.067753 0.239997 -0.030070 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3910550 0.6854952 0.6583109 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.7152619865 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.141498537962 A.U. after 12 cycles Convg = 0.2896D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000778532 0.000149462 0.000088274 2 1 -0.000705300 0.000407080 0.000572631 3 6 -0.001324631 -0.001222162 0.001927119 4 1 0.000026984 -0.000222238 -0.000053793 5 6 0.002344983 0.002340284 -0.005510363 6 1 -0.000294168 -0.000294612 0.001396714 7 6 0.004765890 -0.002736443 -0.001564085 8 1 -0.000438523 -0.000494816 0.000711100 9 6 -0.002403833 0.002137361 0.000088963 10 7 0.000306295 0.000428029 -0.000139559 11 6 -0.002263628 -0.001171611 0.003692893 12 7 0.000764463 0.000679664 -0.001209894 ------------------------------------------------------------------- Cartesian Forces: Max 0.005510363 RMS 0.001818065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003162565 RMS 0.001246740 Search for a local minimum. Step number 7 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.89D-04 DEPred=-6.84D-04 R= 7.16D-01 SS= 1.41D+00 RLast= 1.50D-01 DXNew= 4.0363D+00 4.4903D-01 Trust test= 7.16D-01 RLast= 1.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01945 0.02150 0.02167 0.02170 0.02190 Eigenvalues --- 0.02281 0.04083 0.04850 0.04892 0.04979 Eigenvalues --- 0.06998 0.14769 0.15970 0.16001 0.16353 Eigenvalues --- 0.19623 0.21782 0.22034 0.22369 0.29404 Eigenvalues --- 0.35591 0.37229 0.37248 0.37314 0.44769 Eigenvalues --- 0.46282 0.50860 0.74510 1.27842 1.29939 RFO step: Lambda=-2.68358249D-04 EMin= 1.94507618D-02 Quartic linear search produced a step of -0.21529. Iteration 1 RMS(Cart)= 0.01224806 RMS(Int)= 0.00394840 Iteration 2 RMS(Cart)= 0.00256671 RMS(Int)= 0.00012914 Iteration 3 RMS(Cart)= 0.00001135 RMS(Int)= 0.00001156 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08737 0.00092 0.00232 -0.00168 0.00064 2.08801 R2 2.73205 0.00230 0.00058 0.00253 0.00311 2.73516 R3 2.53724 0.00214 0.00290 -0.00148 0.00142 2.53866 R4 2.09008 0.00012 0.00303 -0.00478 -0.00175 2.08833 R5 2.53676 0.00248 0.00284 -0.00063 0.00221 2.53897 R6 2.09230 -0.00090 0.00193 -0.00559 -0.00367 2.08863 R7 2.67821 0.00013 0.00108 -0.00057 0.00050 2.67872 R8 2.09108 -0.00084 0.00125 -0.00409 -0.00284 2.08824 R9 2.68431 -0.00312 -0.00135 -0.00435 -0.00571 2.67860 R10 2.19987 -0.00030 0.00025 -0.00051 -0.00026 2.19961 R11 2.19977 0.00032 0.00044 -0.00061 -0.00016 2.19960 A1 2.00513 -0.00054 0.00075 -0.00233 -0.00159 2.00355 A2 2.10572 -0.00111 0.00116 -0.00762 -0.00646 2.09926 A3 2.17230 0.00165 -0.00191 0.00997 0.00806 2.18036 A4 2.00400 -0.00036 -0.00146 0.00221 0.00075 2.00475 A5 2.17605 0.00113 0.00226 0.00120 0.00346 2.17951 A6 2.10296 -0.00076 -0.00077 -0.00329 -0.00406 2.09890 A7 2.14033 0.00053 0.00144 0.00063 0.00203 2.14237 A8 2.15065 -0.00212 0.00345 -0.01473 -0.01131 2.13934 A9 1.99157 0.00165 -0.00478 0.01469 0.00988 2.00145 A10 2.14116 0.00060 0.00506 -0.00430 0.00074 2.14189 A11 2.14471 -0.00123 0.00159 -0.00916 -0.00759 2.13712 A12 1.99731 0.00063 -0.00666 0.01348 0.00680 2.00411 A13 3.15104 0.00087 -0.00110 0.01319 0.01209 3.16313 A14 3.13478 0.00316 0.01151 0.02497 0.03648 3.17126 A15 3.04081 -0.00002 0.00145 -0.00263 -0.00118 3.03963 A16 3.12970 0.00100 0.00638 0.00560 0.01198 3.14169 D1 0.17133 0.00038 0.00259 0.00879 0.01139 0.18273 D2 -2.95047 0.00005 -0.00258 0.00216 -0.00043 -2.95090 D3 -2.96192 0.00021 0.00264 0.00759 0.01024 -2.95167 D4 0.19947 -0.00012 -0.00253 0.00096 -0.00158 0.19788 D5 -3.11014 -0.00096 -0.01231 -0.00029 -0.01260 -3.12275 D6 -0.00896 0.00091 0.00021 0.01858 0.01879 0.00983 D7 0.02265 -0.00078 -0.01237 0.00100 -0.01136 0.01129 D8 3.12384 0.00110 0.00016 0.01987 0.02003 -3.13932 D9 -0.02271 0.00060 0.01260 -0.00114 0.01145 -0.01126 D10 3.11734 0.00054 0.01119 0.01416 0.02533 -3.14051 D11 3.13973 0.00025 0.00715 -0.00819 -0.00103 3.13870 D12 -0.00341 0.00018 0.00574 0.00711 0.01286 0.00945 Item Value Threshold Converged? Maximum Force 0.003163 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.037750 0.001800 NO RMS Displacement 0.014790 0.001200 NO Predicted change in Energy=-1.767369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291122 2.337784 -0.215076 2 1 0 -2.275000 2.453780 0.274198 3 6 0 -0.765681 0.989157 -0.209493 4 1 0 -1.481647 0.212881 0.116121 5 6 0 -0.678292 3.399702 -0.764158 6 1 0 0.297267 3.327107 -1.278558 7 6 0 0.488324 0.651779 -0.554189 8 1 0 1.236179 1.393689 -0.887978 9 6 0 0.948916 -0.688555 -0.531009 10 7 0 1.351161 -1.780623 -0.509977 11 6 0 -1.238281 4.701664 -0.738440 12 7 0 -1.670470 5.782425 -0.734420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104926 0.000000 3 C 1.447382 2.158037 0.000000 4 H 2.158982 2.382442 1.105096 0.000000 5 C 1.343399 2.126600 2.475079 3.402367 0.000000 6 H 2.152379 3.128947 2.781864 3.848126 1.105257 7 C 2.474680 3.401381 1.343566 2.126672 2.992685 8 H 2.780533 3.847444 2.152076 3.128754 2.775720 9 C 3.778400 4.573430 2.420317 2.671891 4.406360 10 N 4.902030 5.629755 3.498998 3.520064 5.569475 11 C 2.421700 2.674548 3.779662 4.575880 1.417517 12 N 3.504165 3.530247 4.906079 5.637277 2.581215 6 7 8 9 10 6 H 0.000000 7 C 2.778235 0.000000 8 H 2.184540 1.105048 0.000000 9 C 4.136304 1.417454 2.132061 0.000000 10 N 5.271651 2.581282 3.198806 1.163982 0.000000 11 C 2.130503 4.406437 4.133765 5.820766 6.984085 12 N 3.193221 5.569237 5.266231 6.983991 8.147411 11 12 11 C 0.000000 12 N 1.163979 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722014 -0.780459 -0.021027 2 1 0 1.181037 -1.779921 -0.127014 3 6 0 -0.724669 -0.778609 0.023904 4 1 0 -1.187538 -1.776511 0.129635 5 6 0 1.495520 0.314645 0.063563 6 1 0 1.080660 1.331539 0.187711 7 6 0 -1.494553 0.319198 -0.061358 8 1 0 -1.075188 1.336298 -0.165150 9 6 0 -2.909901 0.261360 -0.010160 10 7 0 -4.073232 0.236332 0.019691 11 6 0 2.910823 0.255258 0.011168 12 7 0 4.074036 0.240845 -0.028508 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6434752 0.6832918 0.6567236 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.6693951548 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.141367969381 A.U. after 11 cycles Convg = 0.3426D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205254 -0.001558475 0.000475464 2 1 -0.000714704 0.000053151 0.000556722 3 6 -0.000899735 0.001252273 0.000096921 4 1 -0.000568108 -0.000384454 0.000352705 5 6 0.000375320 0.000526832 -0.000662372 6 1 0.000014391 -0.000000080 0.000236709 7 6 0.000341561 -0.000178893 -0.001956973 8 1 0.000218679 0.000005783 0.000610834 9 6 0.000839750 0.000400176 0.001044093 10 7 -0.000122364 -0.000611221 -0.000399109 11 6 0.001033615 0.000207542 -0.000712599 12 7 -0.000723661 0.000287365 0.000357604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956973 RMS 0.000680525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001513712 RMS 0.000545862 Search for a local minimum. Step number 8 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -1.31D-04 DEPred=-1.77D-04 R= 7.39D-01 SS= 1.41D+00 RLast= 6.62D-02 DXNew= 4.0363D+00 1.9873D-01 Trust test= 7.39D-01 RLast= 6.62D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02000 0.02115 0.02165 0.02174 0.02179 Eigenvalues --- 0.02410 0.04250 0.04888 0.04909 0.04984 Eigenvalues --- 0.08668 0.13514 0.15996 0.16048 0.16144 Eigenvalues --- 0.19593 0.21783 0.22066 0.22559 0.29636 Eigenvalues --- 0.35622 0.37147 0.37250 0.37260 0.44849 Eigenvalues --- 0.46903 0.50784 0.77130 1.27851 1.30607 RFO step: Lambda=-6.23602393D-05 EMin= 2.00048474D-02 Quartic linear search produced a step of -0.20311. Iteration 1 RMS(Cart)= 0.00415474 RMS(Int)= 0.00388504 Iteration 2 RMS(Cart)= 0.00452531 RMS(Int)= 0.00220662 Iteration 3 RMS(Cart)= 0.00146573 RMS(Int)= 0.00022666 Iteration 4 RMS(Cart)= 0.00002003 RMS(Int)= 0.00003125 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08801 0.00089 -0.00013 0.00216 0.00203 2.09004 R2 2.73516 -0.00052 -0.00063 0.00017 -0.00046 2.73469 R3 2.53866 0.00143 -0.00029 0.00253 0.00224 2.54090 R4 2.08833 0.00074 0.00036 0.00086 0.00122 2.08955 R5 2.53897 0.00148 -0.00045 0.00311 0.00266 2.54164 R6 2.08863 -0.00010 0.00074 -0.00177 -0.00102 2.08761 R7 2.67872 0.00033 -0.00010 0.00025 0.00015 2.67887 R8 2.08824 -0.00003 0.00058 -0.00130 -0.00073 2.08751 R9 2.67860 0.00044 0.00116 -0.00185 -0.00070 2.67791 R10 2.19961 0.00052 0.00005 0.00030 0.00035 2.19996 R11 2.19960 0.00054 0.00003 0.00032 0.00035 2.19995 A1 2.00355 0.00006 0.00032 -0.00024 0.00008 2.00363 A2 2.09926 0.00021 0.00131 -0.00224 -0.00093 2.09833 A3 2.18036 -0.00027 -0.00164 0.00248 0.00084 2.18120 A4 2.00475 -0.00012 -0.00015 -0.00010 -0.00025 2.00450 A5 2.17951 -0.00012 -0.00070 0.00132 0.00062 2.18013 A6 2.09890 0.00024 0.00083 -0.00121 -0.00038 2.09852 A7 2.14237 -0.00007 -0.00041 0.00139 0.00100 2.14336 A8 2.13934 0.00005 0.00230 -0.00515 -0.00283 2.13651 A9 2.00145 0.00002 -0.00201 0.00384 0.00186 2.00331 A10 2.14189 -0.00003 -0.00015 0.00155 0.00129 2.14318 A11 2.13712 0.00024 0.00154 -0.00300 -0.00157 2.13555 A12 2.00411 -0.00019 -0.00138 0.00171 0.00022 2.00434 A13 3.16313 -0.00097 -0.00246 -0.01050 -0.01296 3.15017 A14 3.17126 -0.00151 -0.00741 -0.00775 -0.01516 3.15610 A15 3.03963 -0.00002 0.00024 -0.00101 -0.00077 3.03886 A16 3.14169 -0.00008 -0.00243 0.00432 0.00189 3.14358 D1 0.18273 -0.00002 -0.00231 0.00398 0.00166 0.18439 D2 -2.95090 0.00012 0.00009 0.00246 0.00255 -2.94835 D3 -2.95167 -0.00001 -0.00208 0.00512 0.00304 -2.94863 D4 0.19788 0.00013 0.00032 0.00361 0.00393 0.20181 D5 -3.12275 -0.00018 0.00256 -0.00735 -0.00479 -3.12753 D6 0.00983 -0.00002 -0.00382 0.00388 0.00007 0.00990 D7 0.01129 -0.00019 0.00231 -0.00854 -0.00623 0.00506 D8 -3.13932 -0.00003 -0.00407 0.00269 -0.00138 -3.14069 D9 -0.01126 0.00049 -0.00233 0.02060 0.01828 0.00702 D10 -3.14051 -0.00061 -0.00515 -0.00633 -0.01147 3.13120 D11 3.13870 0.00064 0.00021 0.01900 0.01921 -3.12528 D12 0.00945 -0.00046 -0.00261 -0.00793 -0.01054 -0.00109 Item Value Threshold Converged? Maximum Force 0.001514 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.032559 0.001800 NO RMS Displacement 0.010125 0.001200 NO Predicted change in Energy=-4.027343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286626 2.339733 -0.216660 2 1 0 -2.269053 2.457324 0.277555 3 6 0 -0.763431 0.990489 -0.213967 4 1 0 -1.480290 0.214782 0.113227 5 6 0 -0.675591 3.402199 -0.769577 6 1 0 0.299053 3.331028 -1.284747 7 6 0 0.490433 0.650395 -0.561993 8 1 0 1.244931 1.391750 -0.880441 9 6 0 0.950074 -0.689634 -0.527563 10 7 0 1.337787 -1.787097 -0.504321 11 6 0 -1.238234 4.703009 -0.739582 12 7 0 -1.687699 5.776810 -0.724910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106001 0.000000 3 C 1.447136 2.158726 0.000000 4 H 2.159108 2.382886 1.105741 0.000000 5 C 1.344587 2.128002 2.476442 3.403896 0.000000 6 H 2.153567 3.130385 2.784523 3.851153 1.104715 7 C 2.476097 3.403615 1.344976 2.128245 2.995852 8 H 2.783533 3.850257 2.153768 3.130408 2.782553 9 C 3.778433 4.573220 2.420176 2.671188 4.409587 10 N 4.899084 5.624565 3.494911 3.511473 5.572508 11 C 2.420922 2.672126 3.779487 4.574938 1.417595 12 N 3.497524 3.515948 4.901449 5.628645 2.581692 6 7 8 9 10 6 H 0.000000 7 C 2.782947 0.000000 8 H 2.195211 1.104664 0.000000 9 C 4.142811 1.417086 2.131578 0.000000 10 N 5.280458 2.581221 3.202367 1.164168 0.000000 11 C 2.131382 4.409480 4.141303 5.823594 6.986610 12 N 3.200383 5.572336 5.277619 6.986536 8.149534 11 12 11 C 0.000000 12 N 1.164165 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722428 -0.772914 -0.022177 2 1 0 1.182509 -1.772537 -0.133161 3 6 0 -0.723898 -0.772385 0.026224 4 1 0 -1.185688 -1.771601 0.131006 5 6 0 1.496930 0.322645 0.066198 6 1 0 1.083469 1.339465 0.190795 7 6 0 -1.496434 0.325529 -0.055841 8 1 0 -1.080838 1.341927 -0.176247 9 6 0 -2.911498 0.262016 -0.014695 10 7 0 -4.074466 0.221625 0.019379 11 6 0 2.912038 0.259246 0.011202 12 7 0 4.074916 0.223793 -0.030501 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8217044 0.6827608 0.6565213 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.6533873877 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.141347274164 A.U. after 11 cycles Convg = 0.4245D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297668 -0.000450017 -0.000159703 2 1 -0.000079500 -0.000046617 0.000206395 3 6 0.000458354 0.000661367 -0.000539223 4 1 -0.000284324 -0.000121321 0.000025702 5 6 0.000125539 -0.000295720 0.000200134 6 1 0.000115449 -0.000172243 -0.000022987 7 6 -0.000344587 0.000915329 0.001059821 8 1 -0.000103254 0.000170956 -0.000310163 9 6 -0.000370412 -0.000894900 -0.000278401 10 7 0.000382064 0.000060348 -0.000030840 11 6 -0.000355327 0.000101830 -0.000172214 12 7 0.000158331 0.000070989 0.000021479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059821 RMS 0.000378881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000833262 RMS 0.000352876 Search for a local minimum. Step number 9 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.07D-05 DEPred=-4.03D-05 R= 5.14D-01 SS= 1.41D+00 RLast= 3.85D-02 DXNew= 4.0363D+00 1.1558D-01 Trust test= 5.14D-01 RLast= 3.85D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01901 0.02093 0.02160 0.02168 0.02213 Eigenvalues --- 0.02486 0.04441 0.04891 0.04960 0.05984 Eigenvalues --- 0.10780 0.12630 0.15999 0.16045 0.16080 Eigenvalues --- 0.20044 0.21788 0.22035 0.24106 0.29971 Eigenvalues --- 0.35845 0.36556 0.37237 0.37262 0.45324 Eigenvalues --- 0.48184 0.52056 0.77530 1.27858 1.30444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-9.78723371D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67634 0.32366 Iteration 1 RMS(Cart)= 0.00207785 RMS(Int)= 0.00174265 Iteration 2 RMS(Cart)= 0.00228544 RMS(Int)= 0.00103193 Iteration 3 RMS(Cart)= 0.00232155 RMS(Int)= 0.00043127 Iteration 4 RMS(Cart)= 0.00003143 RMS(Int)= 0.00000649 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.09004 0.00016 -0.00066 0.00113 0.00047 2.09051 R2 2.73469 -0.00083 0.00015 -0.00140 -0.00124 2.73345 R3 2.54090 -0.00022 -0.00073 0.00065 -0.00008 2.54082 R4 2.08955 0.00028 -0.00039 0.00112 0.00072 2.09027 R5 2.54164 -0.00058 -0.00086 0.00034 -0.00052 2.54112 R6 2.08761 0.00012 0.00033 -0.00005 0.00028 2.08789 R7 2.67887 0.00023 -0.00005 0.00015 0.00011 2.67897 R8 2.08751 0.00013 0.00023 0.00002 0.00026 2.08777 R9 2.67791 0.00079 0.00023 0.00113 0.00135 2.67926 R10 2.19996 0.00007 -0.00011 0.00013 0.00002 2.19998 R11 2.19995 0.00000 -0.00011 0.00012 0.00001 2.19996 A1 2.00363 0.00025 -0.00003 0.00066 0.00064 2.00426 A2 2.09833 0.00044 0.00030 0.00130 0.00160 2.09993 A3 2.18120 -0.00068 -0.00027 -0.00197 -0.00224 2.17896 A4 2.00450 0.00015 0.00008 -0.00001 0.00007 2.00457 A5 2.18013 -0.00055 -0.00020 -0.00132 -0.00152 2.17861 A6 2.09852 0.00040 0.00012 0.00133 0.00145 2.09997 A7 2.14336 -0.00032 -0.00032 -0.00087 -0.00119 2.14218 A8 2.13651 0.00029 0.00092 0.00024 0.00116 2.13766 A9 2.00331 0.00003 -0.00060 0.00063 0.00003 2.00334 A10 2.14318 -0.00036 -0.00042 -0.00070 -0.00109 2.14209 A11 2.13555 0.00041 0.00051 0.00094 0.00147 2.13702 A12 2.00434 -0.00004 -0.00007 -0.00023 -0.00028 2.00406 A13 3.15017 0.00081 0.00419 0.00340 0.00759 3.15776 A14 3.15610 0.00031 0.00491 -0.00399 0.00092 3.15701 A15 3.03886 -0.00001 0.00025 -0.00022 0.00003 3.03889 A16 3.14358 -0.00017 -0.00061 -0.00155 -0.00216 3.14142 D1 0.18439 0.00009 -0.00054 0.00282 0.00228 0.18668 D2 -2.94835 0.00003 -0.00083 0.00245 0.00162 -2.94673 D3 -2.94863 0.00010 -0.00098 0.00310 0.00212 -2.94651 D4 0.20181 0.00004 -0.00127 0.00273 0.00145 0.20327 D5 -3.12753 0.00000 0.00155 -0.00400 -0.00245 -3.12998 D6 0.00990 -0.00012 -0.00002 -0.00238 -0.00240 0.00750 D7 0.00506 -0.00001 0.00202 -0.00430 -0.00228 0.00278 D8 -3.14069 -0.00013 0.00045 -0.00268 -0.00223 3.14026 D9 0.00702 -0.00024 -0.00592 0.00245 -0.00346 0.00356 D10 3.13120 0.00041 0.00371 0.00318 0.00689 3.13810 D11 -3.12528 -0.00030 -0.00622 0.00207 -0.00415 -3.12943 D12 -0.00109 0.00035 0.00341 0.00279 0.00620 0.00511 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.016349 0.001800 NO RMS Displacement 0.006664 0.001200 NO Predicted change in Energy=-1.166297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289071 2.338987 -0.214031 2 1 0 -2.271639 2.457549 0.280224 3 6 0 -0.766241 0.990308 -0.210956 4 1 0 -1.484018 0.214180 0.114514 5 6 0 -0.675653 3.399449 -0.768052 6 1 0 0.300231 3.324706 -1.280680 7 6 0 0.488247 0.652223 -0.557626 8 1 0 1.240471 1.395439 -0.877583 9 6 0 0.949328 -0.688266 -0.532045 10 7 0 1.346439 -1.782440 -0.512134 11 6 0 -1.235634 4.701575 -0.743142 12 7 0 -1.681107 5.777077 -0.731468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106248 0.000000 3 C 1.446477 2.158768 0.000000 4 H 2.158877 2.383382 1.106124 0.000000 5 C 1.344544 2.129138 2.474373 3.402692 0.000000 6 H 2.152966 3.130958 2.780484 3.847790 1.104864 7 C 2.474285 3.402670 1.344702 2.129199 2.991018 8 H 2.780138 3.847533 2.153002 3.130890 2.774813 9 C 3.778335 4.574993 2.421546 2.674625 4.405187 10 N 4.901116 5.629905 3.498894 3.520038 5.568332 11 C 2.421701 2.675115 3.778500 4.575367 1.417650 12 N 3.498842 3.520158 4.901130 5.630307 2.581742 6 7 8 9 10 6 H 0.000000 7 C 2.774945 0.000000 8 H 2.183715 1.104800 0.000000 9 C 4.133488 1.417801 2.132132 0.000000 10 N 5.269550 2.581889 3.200578 1.164179 0.000000 11 C 2.131571 4.404933 4.132760 5.819708 6.983045 12 N 3.200228 5.567804 5.268370 6.982808 8.146192 11 12 11 C 0.000000 12 N 1.164168 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722781 -0.777829 -0.023300 2 1 0 1.184024 -1.777302 -0.133274 3 6 0 -0.722896 -0.777829 0.024793 4 1 0 -1.184467 -1.777234 0.132736 5 6 0 1.494340 0.319817 0.064277 6 1 0 1.076809 1.335535 0.185554 7 6 0 -1.494079 0.320463 -0.060385 8 1 0 -1.076074 1.336101 -0.180106 9 6 0 -2.909806 0.261396 -0.011534 10 7 0 -4.073123 0.231242 0.021574 11 6 0 2.909851 0.261432 0.012766 12 7 0 4.072918 0.231358 -0.027947 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6758727 0.6835581 0.6570366 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.6683214439 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.141336126491 A.U. after 10 cycles Convg = 0.7328D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079635 0.000160751 0.000061056 2 1 0.000079326 0.000013094 0.000029628 3 6 0.000248321 -0.000124747 -0.000197626 4 1 -0.000025060 -0.000007441 -0.000051670 5 6 0.000008235 0.000001426 0.000088425 6 1 0.000023831 -0.000056819 -0.000063130 7 6 -0.000306151 -0.000185288 0.000042501 8 1 0.000040800 0.000032023 -0.000030598 9 6 0.000158883 0.000082539 0.000397807 10 7 -0.000057214 0.000038580 -0.000243340 11 6 -0.000174358 0.000027219 0.000008838 12 7 0.000083022 0.000018663 -0.000041890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397807 RMS 0.000129802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000238837 RMS 0.000080478 Search for a local minimum. Step number 10 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.11D-05 DEPred=-1.17D-05 R= 9.56D-01 SS= 1.41D+00 RLast= 1.54D-02 DXNew= 4.0363D+00 4.6267D-02 Trust test= 9.56D-01 RLast= 1.54D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01742 0.02097 0.02152 0.02168 0.02196 Eigenvalues --- 0.02584 0.04687 0.04893 0.05071 0.06815 Eigenvalues --- 0.10767 0.13309 0.15915 0.16011 0.16091 Eigenvalues --- 0.19607 0.21647 0.21875 0.23760 0.30476 Eigenvalues --- 0.35688 0.36828 0.37229 0.37262 0.45440 Eigenvalues --- 0.50353 0.51211 0.77622 1.27896 1.30596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-7.78774895D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83439 0.09107 0.07454 Iteration 1 RMS(Cart)= 0.00228096 RMS(Int)= 0.00022677 Iteration 2 RMS(Cart)= 0.00005269 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.09051 -0.00006 -0.00023 0.00027 0.00004 2.09054 R2 2.73345 0.00017 0.00024 -0.00014 0.00010 2.73355 R3 2.54082 -0.00004 -0.00015 0.00012 -0.00003 2.54079 R4 2.09027 0.00001 -0.00021 0.00041 0.00020 2.09047 R5 2.54112 -0.00018 -0.00011 -0.00026 -0.00038 2.54074 R6 2.08789 0.00005 0.00003 0.00013 0.00016 2.08805 R7 2.67897 0.00008 -0.00003 0.00027 0.00024 2.67921 R8 2.08777 0.00006 0.00001 0.00016 0.00017 2.08794 R9 2.67926 -0.00008 -0.00017 0.00014 -0.00003 2.67923 R10 2.19998 -0.00006 -0.00003 0.00000 -0.00003 2.19995 R11 2.19996 -0.00001 -0.00003 0.00003 0.00000 2.19996 A1 2.00426 0.00002 -0.00011 0.00030 0.00019 2.00445 A2 2.09993 0.00000 -0.00020 0.00053 0.00033 2.10026 A3 2.17896 -0.00002 0.00031 -0.00083 -0.00053 2.17843 A4 2.00457 -0.00002 0.00001 -0.00012 -0.00012 2.00445 A5 2.17861 0.00003 0.00021 -0.00039 -0.00019 2.17842 A6 2.09997 -0.00001 -0.00021 0.00051 0.00029 2.10027 A7 2.14218 -0.00008 0.00012 -0.00078 -0.00066 2.14152 A8 2.13766 0.00006 0.00002 0.00041 0.00043 2.13809 A9 2.00334 0.00002 -0.00014 0.00037 0.00022 2.00356 A10 2.14209 -0.00006 0.00008 -0.00058 -0.00049 2.14160 A11 2.13702 0.00013 -0.00013 0.00093 0.00080 2.13782 A12 2.00406 -0.00007 0.00003 -0.00035 -0.00032 2.00374 A13 3.15776 -0.00024 -0.00029 -0.00256 -0.00285 3.15491 A14 3.15701 0.00018 0.00098 0.00211 0.00309 3.16011 A15 3.03889 -0.00002 0.00005 -0.00041 -0.00036 3.03853 A16 3.14142 -0.00002 0.00022 -0.00095 -0.00073 3.14068 D1 0.18668 0.00005 -0.00050 0.00287 0.00237 0.18905 D2 -2.94673 0.00008 -0.00046 0.00421 0.00375 -2.94298 D3 -2.94651 0.00006 -0.00058 0.00324 0.00267 -2.94385 D4 0.20327 0.00009 -0.00053 0.00458 0.00404 0.20731 D5 -3.12998 0.00005 0.00076 0.00020 0.00097 -3.12902 D6 0.00750 -0.00005 0.00039 -0.00218 -0.00179 0.00571 D7 0.00278 0.00004 0.00084 -0.00019 0.00065 0.00343 D8 3.14026 -0.00006 0.00047 -0.00258 -0.00210 3.13816 D9 0.00356 -0.00003 -0.00079 -0.00046 -0.00125 0.00231 D10 3.13810 -0.00005 -0.00029 -0.00091 -0.00120 3.13690 D11 -3.12943 0.00001 -0.00074 0.00095 0.00020 -3.12923 D12 0.00511 -0.00001 -0.00024 0.00049 0.00025 0.00536 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.005546 0.001800 NO RMS Displacement 0.002331 0.001200 NO Predicted change in Energy=-1.567472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289326 2.338673 -0.212771 2 1 0 -2.271091 2.457181 0.283136 3 6 0 -0.766655 0.989873 -0.211624 4 1 0 -1.484886 0.213317 0.112184 5 6 0 -0.676289 3.399009 -0.767413 6 1 0 0.298432 3.323092 -1.282256 7 6 0 0.488305 0.652663 -0.556666 8 1 0 1.240444 1.396944 -0.874648 9 6 0 0.950842 -0.687329 -0.532196 10 7 0 1.346173 -1.782154 -0.513662 11 6 0 -1.236200 4.701323 -0.743389 12 7 0 -1.678393 5.778196 -0.733674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106268 0.000000 3 C 1.446530 2.158960 0.000000 4 H 2.158930 2.383751 1.106231 0.000000 5 C 1.344528 2.129340 2.474067 3.402375 0.000000 6 H 2.152639 3.130926 2.779312 3.846477 1.104947 7 C 2.474038 3.402325 1.344503 2.129288 2.990503 8 H 2.779329 3.846484 2.152615 3.130852 2.773739 9 C 3.778501 4.575320 2.421893 2.675660 4.404661 10 N 4.900776 5.629515 3.498485 3.519727 5.567692 11 C 2.422084 2.675990 3.778638 4.575592 1.417779 12 N 3.500433 3.523399 4.902228 5.632122 2.581837 6 7 8 9 10 6 H 0.000000 7 C 2.773756 0.000000 8 H 2.182562 1.104889 0.000000 9 C 4.131792 1.417786 2.131979 0.000000 10 N 5.268020 2.581883 3.201274 1.164162 0.000000 11 C 2.131899 4.404592 4.131575 5.819392 6.982614 12 N 3.199424 5.567495 5.266389 6.982584 8.145876 11 12 11 C 0.000000 12 N 1.164167 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722387 -0.779120 -0.024387 2 1 0 1.183094 -1.778665 -0.136129 3 6 0 -0.723281 -0.778314 0.025536 4 1 0 -1.185157 -1.777503 0.135259 5 6 0 1.494136 0.318316 0.063900 6 1 0 1.076155 1.333621 0.187813 7 6 0 -1.493737 0.320100 -0.061486 8 1 0 -1.074643 1.335151 -0.183189 9 6 0 -2.909521 0.263077 -0.012257 10 7 0 -4.072735 0.231912 0.022876 11 6 0 2.909815 0.260226 0.013146 12 7 0 4.072987 0.234044 -0.027229 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6495309 0.6836299 0.6570725 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.6686026820 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.141334755666 A.U. after 10 cycles Convg = 0.3665D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096514 0.000169892 0.000033386 2 1 0.000110373 0.000011044 0.000014851 3 6 0.000006181 -0.000173764 0.000049198 4 1 0.000019746 0.000028154 -0.000100564 5 6 -0.000249881 0.000019883 -0.000057635 6 1 0.000008188 0.000032940 -0.000001406 7 6 0.000114490 -0.000124331 -0.000056078 8 1 0.000037026 0.000016184 -0.000014033 9 6 -0.000207002 0.000014655 0.000357174 10 7 0.000102399 0.000055150 -0.000218421 11 6 0.000219287 0.000010315 -0.000012417 12 7 -0.000064293 -0.000060121 0.000005946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357174 RMS 0.000116025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000197979 RMS 0.000066500 Search for a local minimum. Step number 11 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.37D-06 DEPred=-1.57D-06 R= 8.75D-01 SS= 1.41D+00 RLast= 8.72D-03 DXNew= 4.0363D+00 2.6164D-02 Trust test= 8.75D-01 RLast= 8.72D-03 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00822 0.02026 0.02161 0.02165 0.02234 Eigenvalues --- 0.02682 0.04707 0.04952 0.05459 0.10447 Eigenvalues --- 0.10992 0.13246 0.15995 0.16077 0.16319 Eigenvalues --- 0.19276 0.21773 0.22142 0.25119 0.30641 Eigenvalues --- 0.35773 0.37165 0.37230 0.37505 0.45416 Eigenvalues --- 0.50643 0.56189 0.77708 1.27900 1.30743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-4.55998040D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96060 0.10286 -0.05549 -0.00797 Iteration 1 RMS(Cart)= 0.00356403 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.09054 -0.00009 0.00004 -0.00002 0.00002 2.09057 R2 2.73355 0.00020 -0.00009 0.00038 0.00029 2.73383 R3 2.54079 -0.00002 0.00001 0.00007 0.00009 2.54088 R4 2.09047 -0.00006 0.00005 0.00012 0.00017 2.09064 R5 2.54074 0.00004 0.00000 -0.00015 -0.00014 2.54060 R6 2.08805 0.00001 0.00000 0.00004 0.00004 2.08809 R7 2.67921 -0.00011 0.00000 -0.00005 -0.00005 2.67916 R8 2.08794 0.00004 0.00000 0.00018 0.00019 2.08813 R9 2.67923 -0.00010 0.00008 -0.00029 -0.00021 2.67902 R10 2.19995 -0.00002 0.00001 -0.00002 -0.00001 2.19993 R11 2.19996 -0.00003 0.00000 0.00000 0.00000 2.19996 A1 2.00445 -0.00003 0.00003 0.00012 0.00015 2.00461 A2 2.10026 -0.00005 0.00008 0.00008 0.00017 2.10043 A3 2.17843 0.00007 -0.00011 -0.00020 -0.00032 2.17811 A4 2.00445 -0.00003 0.00001 -0.00019 -0.00018 2.00428 A5 2.17842 0.00008 -0.00008 0.00002 -0.00006 2.17836 A6 2.10027 -0.00005 0.00008 0.00016 0.00023 2.10050 A7 2.14152 0.00002 -0.00004 -0.00055 -0.00059 2.14092 A8 2.13809 0.00003 0.00003 0.00022 0.00025 2.13834 A9 2.00356 -0.00005 0.00001 0.00033 0.00034 2.00390 A10 2.14160 0.00002 -0.00004 -0.00047 -0.00051 2.14109 A11 2.13782 -0.00001 0.00005 0.00062 0.00066 2.13849 A12 2.00374 -0.00001 0.00000 -0.00015 -0.00015 2.00359 A13 3.15491 0.00009 0.00049 -0.00041 0.00008 3.15500 A14 3.16011 -0.00018 -0.00018 -0.00074 -0.00092 3.15918 A15 3.03853 -0.00002 0.00001 -0.00092 -0.00091 3.03762 A16 3.14068 0.00005 -0.00009 0.00031 0.00022 3.14090 D1 0.18905 0.00008 0.00006 0.00649 0.00655 0.19560 D2 -2.94298 0.00007 -0.00002 0.00718 0.00715 -2.93583 D3 -2.94385 0.00008 0.00005 0.00671 0.00676 -2.93709 D4 0.20731 0.00007 -0.00004 0.00740 0.00736 0.21467 D5 -3.12902 -0.00001 -0.00023 0.00016 -0.00007 -3.12909 D6 0.00571 0.00004 -0.00008 -0.00006 -0.00014 0.00557 D7 0.00343 -0.00001 -0.00022 -0.00008 -0.00030 0.00313 D8 3.13816 0.00004 -0.00007 -0.00029 -0.00036 3.13780 D9 0.00231 0.00000 -0.00002 -0.00064 -0.00067 0.00164 D10 3.13690 0.00002 0.00039 0.00027 0.00066 3.13756 D11 -3.12923 -0.00001 -0.00012 0.00009 -0.00003 -3.12926 D12 0.00536 0.00001 0.00030 0.00100 0.00130 0.00666 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.011834 0.001800 NO RMS Displacement 0.003564 0.001200 NO Predicted change in Energy=-1.186106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289056 2.338962 -0.211830 2 1 0 -2.269044 2.458246 0.287418 3 6 0 -0.767052 0.989739 -0.212257 4 1 0 -1.486748 0.212937 0.107994 5 6 0 -0.677136 3.398615 -0.769116 6 1 0 0.295830 3.321106 -1.287077 7 6 0 0.488776 0.652784 -0.554073 8 1 0 1.241794 1.397882 -0.868386 9 6 0 0.951182 -0.687183 -0.532422 10 7 0 1.346588 -1.782004 -0.515720 11 6 0 -1.235808 4.701414 -0.744150 12 7 0 -1.677973 5.778291 -0.733359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106280 0.000000 3 C 1.446683 2.159206 0.000000 4 H 2.159016 2.384448 1.106320 0.000000 5 C 1.344574 2.129490 2.474038 3.401961 0.000000 6 H 2.152354 3.130837 2.778530 3.845064 1.104968 7 C 2.474068 3.401967 1.344426 2.129435 2.990850 8 H 2.778830 3.845288 2.152335 3.130871 2.774001 9 C 3.778757 4.575557 2.422169 2.676537 4.404679 10 N 4.901156 5.630058 3.498874 3.520881 5.567628 11 C 2.422267 2.676473 3.778779 4.575537 1.417752 12 N 3.500319 3.523357 4.902199 5.631838 2.581823 6 7 8 9 10 6 H 0.000000 7 C 2.773890 0.000000 8 H 2.183790 1.104988 0.000000 9 C 4.131025 1.417674 2.131859 0.000000 10 N 5.266955 2.581764 3.201098 1.164155 0.000000 11 C 2.132120 4.404739 4.131255 5.819341 6.982525 12 N 3.200040 5.567564 5.266047 6.982491 8.145759 11 12 11 C 0.000000 12 N 1.164169 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722574 -0.779320 -0.025357 2 1 0 1.183296 -1.778454 -0.140773 3 6 0 -0.723188 -0.778658 0.026251 4 1 0 -1.184573 -1.777731 0.139923 5 6 0 1.494121 0.318082 0.065755 6 1 0 1.075353 1.332639 0.193278 7 6 0 -1.493901 0.319198 -0.064277 8 1 0 -1.074553 1.333771 -0.189924 9 6 0 -2.909520 0.263146 -0.012496 10 7 0 -4.072698 0.232728 0.024225 11 6 0 2.909762 0.260901 0.013677 12 7 0 4.072896 0.234370 -0.027628 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6363534 0.6836275 0.6570784 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.6671083349 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.141332680850 A.U. after 10 cycles Convg = 0.4094D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038273 0.000165733 0.000019097 2 1 0.000127344 -0.000004515 -0.000002892 3 6 -0.000144443 -0.000145106 0.000150433 4 1 0.000063407 0.000063335 -0.000130157 5 6 -0.000205838 -0.000078036 -0.000042585 6 1 -0.000000498 0.000067930 -0.000015573 7 6 0.000156208 0.000032877 -0.000239128 8 1 0.000033330 -0.000007811 0.000030358 9 6 -0.000214439 -0.000040559 0.000457067 10 7 0.000108704 0.000027985 -0.000242719 11 6 0.000131806 -0.000033378 0.000027999 12 7 -0.000017308 -0.000048455 -0.000011900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457067 RMS 0.000131768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000123396 RMS 0.000063554 Search for a local minimum. Step number 12 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -2.07D-06 DEPred=-1.19D-06 R= 1.75D+00 SS= 1.41D+00 RLast= 1.42D-02 DXNew= 4.0363D+00 4.2458D-02 Trust test= 1.75D+00 RLast= 1.42D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.02013 0.02159 0.02166 0.02351 Eigenvalues --- 0.02956 0.04833 0.05043 0.05964 0.10558 Eigenvalues --- 0.11099 0.13458 0.16032 0.16080 0.16315 Eigenvalues --- 0.21179 0.21929 0.23650 0.27403 0.31252 Eigenvalues --- 0.36069 0.37218 0.37264 0.39985 0.47807 Eigenvalues --- 0.53210 0.56083 0.78910 1.28175 1.30704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.28842590D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.70463 -2.92799 -0.54872 -0.15304 -0.07489 Iteration 1 RMS(Cart)= 0.03518919 RMS(Int)= 0.00136581 Iteration 2 RMS(Cart)= 0.00081844 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.09057 -0.00011 0.00037 -0.00029 0.00008 2.09064 R2 2.73383 0.00007 0.00083 0.00045 0.00128 2.73511 R3 2.54088 -0.00011 0.00045 -0.00027 0.00018 2.54105 R4 2.09064 -0.00012 0.00104 -0.00005 0.00099 2.09163 R5 2.54060 0.00008 -0.00075 -0.00020 -0.00095 2.53965 R6 2.08809 0.00000 0.00026 -0.00009 0.00017 2.08826 R7 2.67916 -0.00012 0.00004 -0.00053 -0.00049 2.67867 R8 2.08813 0.00001 0.00083 0.00054 0.00137 2.08949 R9 2.67902 -0.00002 -0.00055 0.00022 -0.00033 2.67869 R10 2.19993 0.00001 -0.00004 0.00004 0.00000 2.19993 R11 2.19996 -0.00004 0.00004 -0.00003 0.00001 2.19997 A1 2.00461 -0.00005 0.00086 0.00028 0.00114 2.00575 A2 2.10043 -0.00004 0.00117 0.00070 0.00187 2.10230 A3 2.17811 0.00009 -0.00204 -0.00099 -0.00303 2.17508 A4 2.00428 -0.00001 -0.00075 -0.00036 -0.00111 2.00316 A5 2.17836 0.00006 -0.00067 -0.00065 -0.00132 2.17704 A6 2.10050 -0.00005 0.00140 0.00099 0.00239 2.10289 A7 2.14092 0.00008 -0.00291 -0.00135 -0.00426 2.13666 A8 2.13834 -0.00002 0.00132 -0.00027 0.00104 2.13938 A9 2.00390 -0.00006 0.00158 0.00161 0.00319 2.00709 A10 2.14109 0.00008 -0.00241 -0.00157 -0.00399 2.13710 A11 2.13849 -0.00011 0.00331 0.00112 0.00441 2.14290 A12 2.00359 0.00003 -0.00085 0.00043 -0.00042 2.00317 A13 3.15500 0.00005 -0.00114 0.00077 -0.00037 3.15463 A14 3.15918 -0.00008 -0.00195 0.00053 -0.00142 3.15776 A15 3.03762 -0.00002 -0.00371 -0.00551 -0.00922 3.02840 A16 3.14090 0.00004 -0.00010 0.00057 0.00046 3.14137 D1 0.19560 0.00008 0.02676 0.03717 0.06393 0.25953 D2 -2.93583 0.00007 0.02997 0.03845 0.06842 -2.86741 D3 -2.93709 0.00008 0.02783 0.03918 0.06701 -2.87008 D4 0.21467 0.00007 0.03105 0.04045 0.07150 0.28617 D5 -3.12909 0.00000 -0.00044 0.00235 0.00191 -3.12718 D6 0.00557 0.00004 -0.00244 0.00037 -0.00207 0.00350 D7 0.00313 0.00000 -0.00158 0.00024 -0.00134 0.00180 D8 3.13780 0.00004 -0.00357 -0.00174 -0.00532 3.13248 D9 0.00164 0.00004 -0.00286 0.00247 -0.00039 0.00125 D10 3.13756 -0.00003 0.00223 -0.00153 0.00070 3.13826 D11 -3.12926 0.00003 0.00053 0.00383 0.00436 -3.12490 D12 0.00666 -0.00005 0.00562 -0.00018 0.00545 0.01211 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.117005 0.001800 NO RMS Displacement 0.035168 0.001200 NO Predicted change in Energy=-1.006423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285299 2.341356 -0.202290 2 1 0 -2.246985 2.467177 0.329942 3 6 0 -0.770532 0.988750 -0.220092 4 1 0 -1.503562 0.209755 0.064401 5 6 0 -0.685868 3.394676 -0.784810 6 1 0 0.267669 3.303646 -1.335843 7 6 0 0.492977 0.654332 -0.532897 8 1 0 1.255438 1.406936 -0.806469 9 6 0 0.954446 -0.685947 -0.533215 10 7 0 1.349179 -1.781136 -0.531838 11 6 0 -1.234967 4.701018 -0.749530 12 7 0 -1.671144 5.780225 -0.730337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106320 0.000000 3 C 1.447358 2.160602 0.000000 4 H 2.159279 2.391473 1.106844 0.000000 5 C 1.344667 2.130730 2.472762 3.396101 0.000000 6 H 2.150036 3.130177 2.771553 3.830157 1.105060 7 C 2.473381 3.396806 1.343926 2.130864 2.993763 8 H 2.773719 3.831776 2.150179 3.131092 2.778534 9 C 3.780282 4.575631 2.424501 2.683511 4.405158 10 N 4.903470 5.632338 3.501804 3.529488 5.567266 11 C 2.422810 2.679457 3.778484 4.572316 1.417492 12 N 3.500504 3.525914 4.902009 5.629372 2.581585 6 7 8 9 10 6 H 0.000000 7 C 2.777472 0.000000 8 H 2.203051 1.105713 0.000000 9 C 4.127073 1.417499 2.132000 0.000000 10 N 5.260333 2.581587 3.201252 1.164154 0.000000 11 C 2.134087 4.405495 4.129932 5.818911 6.981657 12 N 3.202980 5.567511 5.262731 6.981688 8.144688 11 12 11 C 0.000000 12 N 1.164176 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723420 -0.780572 -0.035511 2 1 0 1.182688 -1.775495 -0.187648 3 6 0 -0.722240 -0.780475 0.034576 4 1 0 -1.179249 -1.776969 0.187041 5 6 0 1.494167 0.314832 0.083514 6 1 0 1.070794 1.321984 0.249519 7 6 0 -1.494722 0.312490 -0.087226 8 1 0 -1.073529 1.320851 -0.255764 9 6 0 -2.909584 0.264137 -0.015589 10 7 0 -4.072369 0.238968 0.034928 11 6 0 2.909226 0.263141 0.018549 12 7 0 4.072040 0.239363 -0.032503 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5337673 0.6836055 0.6572194 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.6575385299 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.141320630081 A.U. after 12 cycles Convg = 0.2500D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114550 0.000174726 -0.000052747 2 1 0.000224857 -0.000080418 -0.000094003 3 6 -0.000936788 -0.000397919 0.000729981 4 1 0.000358814 0.000242491 -0.000323028 5 6 -0.000228136 -0.000715070 -0.000075782 6 1 0.000013109 0.000366535 -0.000061316 7 6 0.000791015 0.000673456 -0.000824784 8 1 -0.000069201 -0.000264311 0.000118619 9 6 -0.000549069 -0.000052094 0.000836194 10 7 0.000133098 0.000058123 -0.000356828 11 6 0.000104565 0.000039047 0.000148272 12 7 0.000043186 -0.000044567 -0.000044579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936788 RMS 0.000398634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000757811 RMS 0.000235604 Search for a local minimum. Step number 13 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.21D-05 DEPred=-1.01D-05 R= 1.20D+00 SS= 1.41D+00 RLast= 1.37D-01 DXNew= 4.0363D+00 4.0956D-01 Trust test= 1.20D+00 RLast= 1.37D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00050 0.02063 0.02157 0.02174 0.02368 Eigenvalues --- 0.03035 0.04799 0.05045 0.05594 0.10723 Eigenvalues --- 0.10980 0.13796 0.16036 0.16107 0.16603 Eigenvalues --- 0.20874 0.21906 0.23901 0.28954 0.31648 Eigenvalues --- 0.36044 0.37206 0.37278 0.42335 0.47850 Eigenvalues --- 0.53323 0.59710 0.81399 1.28198 1.30896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.52947247D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55473 -1.40601 0.55865 0.12422 0.16841 Iteration 1 RMS(Cart)= 0.03873922 RMS(Int)= 0.00338056 Iteration 2 RMS(Cart)= 0.00100181 RMS(Int)= 0.00001179 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000129 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.09064 -0.00025 -0.00007 0.00007 0.00001 2.09065 R2 2.73511 -0.00034 0.00064 -0.00038 0.00026 2.73537 R3 2.54105 -0.00031 0.00005 0.00004 0.00009 2.54114 R4 2.09163 -0.00049 0.00022 -0.00026 -0.00003 2.09160 R5 2.53965 0.00025 -0.00020 -0.00034 -0.00054 2.53911 R6 2.08826 0.00001 -0.00003 -0.00026 -0.00029 2.08797 R7 2.67867 -0.00006 -0.00032 0.00066 0.00034 2.67901 R8 2.08949 -0.00026 0.00051 -0.00024 0.00027 2.08976 R9 2.67869 -0.00014 -0.00022 -0.00064 -0.00086 2.67783 R10 2.19993 -0.00001 0.00002 -0.00001 0.00000 2.19993 R11 2.19997 -0.00006 0.00000 0.00003 0.00004 2.20001 A1 2.00575 -0.00014 0.00034 0.00039 0.00073 2.00648 A2 2.10230 -0.00003 0.00053 0.00145 0.00197 2.10427 A3 2.17508 0.00017 -0.00088 -0.00185 -0.00273 2.17235 A4 2.00316 0.00018 -0.00044 0.00082 0.00037 2.00354 A5 2.17704 -0.00010 -0.00037 -0.00238 -0.00275 2.17429 A6 2.10289 -0.00008 0.00079 0.00157 0.00236 2.10525 A7 2.13666 0.00046 -0.00146 -0.00081 -0.00228 2.13439 A8 2.13938 -0.00014 0.00004 -0.00062 -0.00057 2.13881 A9 2.00709 -0.00031 0.00141 0.00147 0.00287 2.00997 A10 2.13710 0.00052 -0.00145 -0.00089 -0.00234 2.13476 A11 2.14290 -0.00076 0.00140 -0.00055 0.00085 2.14376 A12 2.00317 0.00024 0.00003 0.00145 0.00149 2.00466 A13 3.15463 -0.00018 -0.00072 -0.00468 -0.00540 3.14923 A14 3.15776 0.00006 -0.00106 -0.00032 -0.00138 3.15638 A15 3.02840 -0.00004 -0.00424 -0.00668 -0.01092 3.01748 A16 3.14137 0.00004 0.00065 -0.00024 0.00041 3.14178 D1 0.25953 0.00011 0.02881 0.04519 0.07400 0.33353 D2 -2.86741 0.00004 0.03049 0.04451 0.07500 -2.79241 D3 -2.87008 0.00009 0.03028 0.04601 0.07629 -2.79379 D4 0.28617 0.00002 0.03196 0.04532 0.07728 0.36345 D5 -3.12718 -0.00003 0.00125 -0.00193 -0.00067 -3.12785 D6 0.00350 0.00015 -0.00010 0.00306 0.00296 0.00646 D7 0.00180 -0.00001 -0.00030 -0.00279 -0.00309 -0.00129 D8 3.13248 0.00017 -0.00165 0.00220 0.00055 3.13303 D9 0.00125 0.00010 0.00130 0.00109 0.00238 0.00364 D10 3.13826 -0.00010 -0.00099 0.00268 0.00169 3.13995 D11 -3.12490 0.00003 0.00308 0.00037 0.00346 -3.12145 D12 0.01211 -0.00018 0.00080 0.00196 0.00276 0.01487 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.129657 0.001800 NO RMS Displacement 0.039079 0.001200 NO Predicted change in Energy=-7.624872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279619 2.343442 -0.194450 2 1 0 -2.219486 2.476012 0.373903 3 6 0 -0.772091 0.988257 -0.228180 4 1 0 -1.517575 0.207230 0.015362 5 6 0 -0.696935 3.389732 -0.806015 6 1 0 0.234522 3.287430 -1.391460 7 6 0 0.499367 0.656934 -0.509222 8 1 0 1.271119 1.415247 -0.737858 9 6 0 0.957172 -0.683960 -0.530034 10 7 0 1.345523 -1.781272 -0.548690 11 6 0 -1.235636 4.700052 -0.754447 12 7 0 -1.665007 5.781685 -0.721889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106323 0.000000 3 C 1.447498 2.161221 0.000000 4 H 2.159641 2.401792 1.106826 0.000000 5 C 1.344713 2.131960 2.471158 3.387688 0.000000 6 H 2.148620 3.130026 2.766349 3.812693 1.104909 7 C 2.471474 3.388381 1.343639 2.132012 2.997901 8 H 2.768231 3.813864 2.148673 3.131047 2.788633 9 C 3.779024 4.570962 2.424413 2.686271 4.405361 10 N 4.902053 5.628938 3.501044 3.531235 5.565711 11 C 2.422630 2.680949 3.777466 4.567006 1.417673 12 N 3.499747 3.526426 4.900816 5.624929 2.581798 6 7 8 9 10 6 H 0.000000 7 C 2.787113 0.000000 8 H 2.237588 1.105854 0.000000 9 C 4.127496 1.417045 2.132704 0.000000 10 N 5.257027 2.581160 3.202976 1.164155 0.000000 11 C 2.136036 4.406492 4.132074 5.817762 6.979418 12 N 3.205907 5.567119 5.261832 6.979771 8.141966 11 12 11 C 0.000000 12 N 1.164195 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723065 -0.779005 -0.044586 2 1 0 1.179508 -1.768101 -0.237716 3 6 0 -0.721822 -0.779463 0.042304 4 1 0 -1.174752 -1.770282 0.237743 5 6 0 1.494266 0.311997 0.107789 6 1 0 1.069560 1.310928 0.314149 7 6 0 -1.495458 0.308009 -0.113443 8 1 0 -1.073870 1.307557 -0.328108 9 6 0 -2.908915 0.264669 -0.022459 10 7 0 -4.070681 0.241524 0.048394 11 6 0 2.908660 0.263861 0.024299 12 7 0 4.070792 0.241260 -0.041178 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4756667 0.6837320 0.6577367 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.6613451977 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.141312262482 A.U. after 12 cycles Convg = 0.2886D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020853 0.000525655 -0.000085697 2 1 0.000236834 -0.000110533 -0.000187322 3 6 -0.001188284 -0.000609573 0.000665740 4 1 0.000415271 0.000260297 -0.000273434 5 6 -0.000277502 -0.000759799 0.000529882 6 1 0.000021854 0.000473846 -0.000262508 7 6 0.000980424 0.001191278 -0.000742540 8 1 -0.000045252 -0.000304362 0.000066716 9 6 -0.000705120 -0.000536915 0.000562977 10 7 0.000307518 0.000095393 -0.000189154 11 6 0.000094890 -0.000109386 -0.000027909 12 7 0.000138515 -0.000115901 -0.000056751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191278 RMS 0.000485586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000717702 RMS 0.000272482 Search for a local minimum. Step number 14 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -8.37D-06 DEPred=-7.62D-06 R= 1.10D+00 SS= 1.41D+00 RLast= 1.52D-01 DXNew= 4.0363D+00 4.5636D-01 Trust test= 1.10D+00 RLast= 1.52D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.02057 0.02157 0.02183 0.02341 Eigenvalues --- 0.03201 0.04752 0.05025 0.05503 0.10722 Eigenvalues --- 0.11405 0.13824 0.16034 0.16102 0.16859 Eigenvalues --- 0.20761 0.21917 0.24209 0.28196 0.32778 Eigenvalues --- 0.35822 0.37175 0.37274 0.41650 0.48790 Eigenvalues --- 0.53368 0.65254 0.80354 1.28341 1.30807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.01543599D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91552 0.10758 -2.74708 2.23898 0.48500 Iteration 1 RMS(Cart)= 0.00785007 RMS(Int)= 0.00048052 Iteration 2 RMS(Cart)= 0.00012393 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.09065 -0.00031 -0.00007 -0.00032 -0.00040 2.09025 R2 2.73537 -0.00017 -0.00083 0.00084 0.00001 2.73539 R3 2.54114 -0.00050 -0.00022 -0.00020 -0.00043 2.54071 R4 2.09160 -0.00052 -0.00053 -0.00038 -0.00091 2.09069 R5 2.53911 0.00047 0.00060 0.00007 0.00067 2.53978 R6 2.08797 0.00011 -0.00016 0.00024 0.00008 2.08805 R7 2.67901 -0.00030 -0.00002 -0.00012 -0.00014 2.67888 R8 2.08976 -0.00025 -0.00058 -0.00021 -0.00079 2.08897 R9 2.67783 0.00028 0.00065 -0.00023 0.00043 2.67825 R10 2.19993 0.00002 0.00005 -0.00007 -0.00002 2.19991 R11 2.20001 -0.00016 -0.00001 -0.00005 -0.00006 2.19995 A1 2.00648 -0.00006 -0.00054 0.00022 -0.00032 2.00616 A2 2.10427 0.00007 -0.00074 0.00054 -0.00020 2.10407 A3 2.17235 -0.00001 0.00128 -0.00076 0.00053 2.17288 A4 2.00354 0.00027 0.00049 0.00070 0.00119 2.00472 A5 2.17429 -0.00026 0.00046 -0.00098 -0.00052 2.17377 A6 2.10525 -0.00002 -0.00092 0.00028 -0.00064 2.10461 A7 2.13439 0.00052 0.00203 0.00024 0.00227 2.13666 A8 2.13881 0.00003 -0.00082 0.00088 0.00005 2.13886 A9 2.00997 -0.00056 -0.00121 -0.00113 -0.00234 2.00763 A10 2.13476 0.00055 0.00173 0.00027 0.00200 2.13676 A11 2.14376 -0.00072 -0.00217 -0.00028 -0.00245 2.14131 A12 2.00466 0.00017 0.00043 0.00001 0.00043 2.00509 A13 3.14923 0.00022 0.00160 0.00102 0.00262 3.15184 A14 3.15638 0.00021 0.00110 0.00047 0.00157 3.15795 A15 3.01748 -0.00005 0.00337 -0.00190 0.00147 3.01894 A16 3.14178 0.00000 -0.00027 0.00026 -0.00001 3.14177 D1 0.33353 0.00004 -0.02377 0.01044 -0.01333 0.32020 D2 -2.79241 -0.00002 -0.02606 0.01102 -0.01503 -2.80744 D3 -2.79379 0.00004 -0.02461 0.01032 -0.01429 -2.80808 D4 0.36345 -0.00002 -0.02690 0.01090 -0.01599 0.34746 D5 -3.12785 0.00010 -0.00016 0.00167 0.00151 -3.12635 D6 0.00646 0.00001 0.00094 -0.00079 0.00015 0.00661 D7 -0.00129 0.00010 0.00072 0.00180 0.00252 0.00123 D8 3.13303 0.00001 0.00183 -0.00067 0.00116 3.13419 D9 0.00364 0.00006 0.00221 -0.00181 0.00040 0.00404 D10 3.13995 -0.00013 -0.00135 -0.00140 -0.00275 3.13721 D11 -3.12145 0.00000 -0.00020 -0.00120 -0.00140 -3.12285 D12 0.01487 -0.00019 -0.00376 -0.00079 -0.00455 0.01032 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.029047 0.001800 NO RMS Displacement 0.007959 0.001200 NO Predicted change in Energy=-2.022837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281125 2.342542 -0.196332 2 1 0 -2.224910 2.473548 0.365445 3 6 0 -0.772116 0.987839 -0.227265 4 1 0 -1.514059 0.206334 0.023268 5 6 0 -0.695175 3.390163 -0.801970 6 1 0 0.239709 3.291839 -1.382692 7 6 0 0.498244 0.657367 -0.515859 8 1 0 1.268303 1.414106 -0.753229 9 6 0 0.955954 -0.683888 -0.529744 10 7 0 1.345947 -1.780704 -0.541048 11 6 0 -1.235207 4.699917 -0.751963 12 7 0 -1.664211 5.781726 -0.721591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106113 0.000000 3 C 1.447504 2.160844 0.000000 4 H 2.160061 2.400552 1.106343 0.000000 5 C 1.344487 2.131462 2.471309 3.389447 0.000000 6 H 2.149780 3.130484 2.768974 3.817429 1.104950 7 C 2.471451 3.389805 1.343991 2.131537 2.995711 8 H 2.769786 3.817903 2.149802 3.131005 2.786113 9 C 3.778223 4.570411 2.423302 2.683148 4.404342 10 N 4.901173 5.627735 3.499926 3.527946 5.565261 11 C 2.422406 2.680454 3.777471 4.568482 1.417601 12 N 3.500092 3.527049 4.901178 5.626931 2.581679 6 7 8 9 10 6 H 0.000000 7 C 2.785442 0.000000 8 H 2.231616 1.105436 0.000000 9 C 4.128793 1.417270 2.132859 0.000000 10 N 5.259546 2.581361 3.202790 1.164143 0.000000 11 C 2.134451 4.404863 4.130874 5.816866 6.978918 12 N 3.203359 5.565753 5.260870 6.978986 8.141499 11 12 11 C 0.000000 12 N 1.164164 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722652 -0.779599 -0.042349 2 1 0 1.179043 -1.769752 -0.228870 3 6 0 -0.722417 -0.779520 0.041568 4 1 0 -1.177550 -1.770445 0.228427 5 6 0 1.493974 0.311834 0.104219 6 1 0 1.071803 1.312937 0.305412 7 6 0 -1.494368 0.310753 -0.105777 8 1 0 -1.073115 1.312049 -0.310573 9 6 0 -2.908339 0.264626 -0.020844 10 7 0 -4.070487 0.240238 0.042756 11 6 0 2.908365 0.262757 0.022488 12 7 0 4.070577 0.241204 -0.041359 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4905530 0.6839277 0.6578278 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.6695173992 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.141305973755 A.U. after 10 cycles Convg = 0.9248D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052421 0.000140526 -0.000008472 2 1 0.000118002 -0.000061769 -0.000085774 3 6 -0.000606530 -0.000209078 0.000290790 4 1 0.000191258 0.000124564 -0.000142814 5 6 -0.000221034 -0.000453482 0.000252300 6 1 0.000047339 0.000272235 -0.000151464 7 6 0.000460203 0.000675516 -0.000375085 8 1 0.000014751 -0.000159716 -0.000003823 9 6 -0.000425910 -0.000328258 0.000533252 10 7 0.000219323 0.000034594 -0.000252697 11 6 0.000108324 0.000001703 -0.000045279 12 7 0.000041854 -0.000036833 -0.000010935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675516 RMS 0.000267290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000387325 RMS 0.000141381 Search for a local minimum. Step number 15 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -6.29D-06 DEPred=-2.02D-06 R= 3.11D+00 SS= 1.41D+00 RLast= 3.07D-02 DXNew= 4.0363D+00 9.2050D-02 Trust test= 3.11D+00 RLast= 3.07D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.01970 0.02156 0.02174 0.02319 Eigenvalues --- 0.03545 0.04752 0.05074 0.05662 0.10501 Eigenvalues --- 0.11221 0.12893 0.14694 0.16040 0.16176 Eigenvalues --- 0.17691 0.21047 0.21917 0.24498 0.31866 Eigenvalues --- 0.35491 0.36866 0.37233 0.37757 0.46166 Eigenvalues --- 0.51467 0.55300 0.79216 1.28094 1.30879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.01162913D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.26483 -0.63967 -0.57918 0.24504 -0.29103 Iteration 1 RMS(Cart)= 0.02091808 RMS(Int)= 0.00033505 Iteration 2 RMS(Cart)= 0.00027290 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.09025 -0.00015 -0.00049 -0.00011 -0.00060 2.08965 R2 2.73539 -0.00018 0.00032 -0.00009 0.00023 2.73561 R3 2.54071 -0.00021 -0.00045 -0.00021 -0.00066 2.54005 R4 2.09069 -0.00025 -0.00108 0.00001 -0.00107 2.08961 R5 2.53978 0.00023 0.00042 0.00010 0.00052 2.54030 R6 2.08805 0.00010 -0.00006 0.00046 0.00040 2.08845 R7 2.67888 -0.00009 0.00000 -0.00029 -0.00029 2.67859 R8 2.08897 -0.00010 -0.00071 0.00015 -0.00056 2.08841 R9 2.67825 0.00021 -0.00007 0.00101 0.00093 2.67918 R10 2.19991 0.00004 -0.00003 0.00005 0.00002 2.19993 R11 2.19995 -0.00005 -0.00005 0.00000 -0.00005 2.19990 A1 2.00616 -0.00006 0.00015 -0.00004 0.00011 2.00626 A2 2.10407 0.00002 0.00112 0.00043 0.00155 2.10562 A3 2.17288 0.00004 -0.00127 -0.00040 -0.00167 2.17121 A4 2.00472 0.00010 0.00163 -0.00006 0.00157 2.00629 A5 2.17377 -0.00007 -0.00246 -0.00007 -0.00252 2.17125 A6 2.10461 -0.00003 0.00084 0.00011 0.00095 2.10556 A7 2.13666 0.00029 0.00109 0.00057 0.00165 2.13831 A8 2.13886 0.00004 -0.00017 0.00089 0.00072 2.13959 A9 2.00763 -0.00033 -0.00091 -0.00146 -0.00238 2.00525 A10 2.13676 0.00033 0.00073 0.00073 0.00146 2.13822 A11 2.14131 -0.00039 -0.00217 -0.00011 -0.00228 2.13903 A12 2.00509 0.00006 0.00141 -0.00060 0.00081 2.00590 A13 3.15184 0.00000 -0.00006 -0.00079 -0.00085 3.15100 A14 3.15795 0.00004 0.00079 0.00004 0.00083 3.15878 A15 3.01894 -0.00004 -0.00566 -0.00169 -0.00735 3.01159 A16 3.14177 0.00000 0.00033 -0.00055 -0.00022 3.14155 D1 0.32020 0.00003 0.03425 0.00523 0.03948 0.35968 D2 -2.80744 0.00001 0.03310 0.00687 0.03997 -2.76747 D3 -2.80808 0.00004 0.03466 0.00612 0.04078 -2.76730 D4 0.34746 0.00002 0.03352 0.00776 0.04127 0.38873 D5 -3.12635 0.00005 0.00155 0.00123 0.00278 -3.12357 D6 0.00661 0.00003 0.00190 0.00039 0.00229 0.00890 D7 0.00123 0.00004 0.00111 0.00029 0.00140 0.00263 D8 3.13419 0.00003 0.00146 -0.00055 0.00091 3.13510 D9 0.00404 0.00000 0.00179 -0.00249 -0.00070 0.00334 D10 3.13721 -0.00004 -0.00219 0.00009 -0.00210 3.13510 D11 -3.12285 -0.00002 0.00058 -0.00076 -0.00018 -3.12303 D12 0.01032 -0.00006 -0.00340 0.00182 -0.00159 0.00873 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.063782 0.001800 NO RMS Displacement 0.020918 0.001200 NO Predicted change in Energy=-4.133120D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278627 2.343112 -0.192225 2 1 0 -2.210087 2.476561 0.388597 3 6 0 -0.773231 0.987183 -0.232786 4 1 0 -1.519940 0.204025 -0.005125 5 6 0 -0.702359 3.387225 -0.812265 6 1 0 0.218881 3.286028 -1.414307 7 6 0 0.501838 0.659684 -0.504813 8 1 0 1.276920 1.417640 -0.719477 9 6 0 0.956695 -0.682955 -0.526643 10 7 0 1.344230 -1.780552 -0.545245 11 6 0 -1.235224 4.699362 -0.752988 12 7 0 -1.657741 5.783476 -0.715702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105794 0.000000 3 C 1.447624 2.160768 0.000000 4 H 2.160772 2.407435 1.105776 0.000000 5 C 1.344138 2.131812 2.470025 3.384181 0.000000 6 H 2.150606 3.131387 2.768568 3.808942 1.105160 7 C 2.470162 3.384340 1.344268 2.131877 2.997348 8 H 2.768630 3.808984 2.150646 3.131387 2.793818 9 C 3.776981 4.566039 2.422469 2.681871 4.404589 10 N 4.899858 5.623899 3.498803 3.526151 5.564687 11 C 2.422448 2.682242 3.776814 4.566008 1.417450 12 N 3.500551 3.529908 4.901020 5.626205 2.581491 6 7 8 9 10 6 H 0.000000 7 C 2.793730 0.000000 8 H 2.256791 1.105138 0.000000 9 C 4.133418 1.417763 2.133595 0.000000 10 N 5.262310 2.581862 3.203641 1.164151 0.000000 11 C 2.132904 4.404313 4.133000 5.815934 6.977537 12 N 3.201095 5.564306 5.260491 6.977517 8.139742 11 12 11 C 0.000000 12 N 1.164136 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721914 -0.779390 -0.046993 2 1 0 1.175157 -1.766047 -0.256417 3 6 0 -0.722662 -0.778524 0.046898 4 1 0 -1.177136 -1.764685 0.255893 5 6 0 1.494299 0.308249 0.117834 6 1 0 1.075440 1.305506 0.344587 7 6 0 -1.493813 0.310249 -0.117288 8 1 0 -1.073707 1.306945 -0.344086 9 6 0 -2.907786 0.264806 -0.024193 10 7 0 -4.069532 0.241322 0.046805 11 6 0 2.907940 0.261943 0.024896 12 7 0 4.069659 0.243574 -0.047790 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4539031 0.6840490 0.6581705 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.6714844785 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.141303271655 A.U. after 11 cycles Convg = 0.5978D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019632 -0.000077997 -0.000054614 2 1 -0.000031905 0.000000103 0.000017951 3 6 0.000169883 0.000014170 0.000002987 4 1 -0.000036068 -0.000028507 0.000004825 5 6 0.000072417 -0.000149128 0.000053056 6 1 0.000015055 -0.000015009 -0.000010125 7 6 0.000009752 -0.000019964 -0.000125661 8 1 0.000003711 -0.000012782 -0.000021932 9 6 -0.000350811 -0.000008415 0.000339368 10 7 0.000180013 0.000107997 -0.000187789 11 6 -0.000034664 0.000145865 -0.000024902 12 7 -0.000017015 0.000043668 0.000006836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350811 RMS 0.000109643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000194186 RMS 0.000054290 Search for a local minimum. Step number 16 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= -2.70D-06 DEPred=-4.13D-06 R= 6.54D-01 SS= 1.41D+00 RLast= 8.15D-02 DXNew= 4.0363D+00 2.4441D-01 Trust test= 6.54D-01 RLast= 8.15D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.01942 0.02157 0.02176 0.02305 Eigenvalues --- 0.03564 0.04686 0.05093 0.05707 0.10434 Eigenvalues --- 0.10966 0.12089 0.14609 0.16040 0.16150 Eigenvalues --- 0.17511 0.21042 0.21927 0.24979 0.32730 Eigenvalues --- 0.35561 0.36840 0.37235 0.37860 0.46485 Eigenvalues --- 0.51904 0.54832 0.79045 1.28175 1.30714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.48283236D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68454 0.37405 -0.12484 -0.09340 0.15965 Iteration 1 RMS(Cart)= 0.01484368 RMS(Int)= 0.00029841 Iteration 2 RMS(Cart)= 0.00014671 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08965 0.00004 0.00015 0.00002 0.00017 2.08982 R2 2.73561 -0.00006 -0.00029 -0.00006 -0.00035 2.73526 R3 2.54005 0.00002 0.00015 -0.00003 0.00012 2.54017 R4 2.08961 0.00005 0.00013 0.00006 0.00019 2.08980 R5 2.54030 -0.00016 0.00006 -0.00019 -0.00013 2.54017 R6 2.08845 0.00002 -0.00013 0.00012 -0.00001 2.08844 R7 2.67859 0.00019 0.00014 0.00036 0.00049 2.67909 R8 2.08841 0.00000 -0.00010 0.00004 -0.00006 2.08835 R9 2.67918 -0.00015 -0.00016 -0.00021 -0.00037 2.67881 R10 2.19993 -0.00004 -0.00001 -0.00001 -0.00002 2.19991 R11 2.19990 0.00005 0.00001 0.00002 0.00003 2.19993 A1 2.00626 0.00002 -0.00028 0.00001 -0.00027 2.00599 A2 2.10562 0.00003 -0.00093 0.00013 -0.00079 2.10482 A3 2.17121 -0.00005 0.00122 -0.00014 0.00108 2.17229 A4 2.00629 0.00002 -0.00027 0.00000 -0.00027 2.00602 A5 2.17125 -0.00005 0.00116 -0.00008 0.00108 2.17232 A6 2.10556 0.00003 -0.00087 0.00008 -0.00079 2.10477 A7 2.13831 -0.00004 0.00044 0.00001 0.00046 2.13877 A8 2.13959 0.00004 -0.00035 0.00029 -0.00007 2.13952 A9 2.00525 -0.00001 -0.00009 -0.00030 -0.00039 2.00487 A10 2.13822 0.00001 0.00045 0.00022 0.00067 2.13888 A11 2.13903 0.00000 -0.00019 -0.00002 -0.00021 2.13883 A12 2.00590 -0.00002 -0.00026 -0.00020 -0.00046 2.00544 A13 3.15100 0.00004 0.00084 0.00030 0.00114 3.15213 A14 3.15878 -0.00002 0.00015 -0.00037 -0.00022 3.15856 A15 3.01159 -0.00004 0.00460 -0.00085 0.00375 3.01534 A16 3.14155 0.00000 -0.00003 0.00001 -0.00002 3.14153 D1 0.35968 -0.00001 -0.02834 0.00097 -0.02737 0.33230 D2 -2.76747 -0.00002 -0.02938 0.00075 -0.02863 -2.79610 D3 -2.76730 -0.00002 -0.02945 0.00074 -0.02871 -2.79602 D4 0.38873 -0.00004 -0.03049 0.00052 -0.02997 0.35876 D5 -3.12357 0.00000 -0.00105 0.00005 -0.00100 -3.12456 D6 0.00890 -0.00002 -0.00058 -0.00025 -0.00083 0.00807 D7 0.00263 0.00001 0.00012 0.00030 0.00042 0.00305 D8 3.13510 -0.00001 0.00059 -0.00001 0.00059 3.13568 D9 0.00334 -0.00001 0.00015 -0.00041 -0.00026 0.00307 D10 3.13510 0.00001 0.00028 -0.00011 0.00017 3.13527 D11 -3.12303 -0.00003 -0.00095 -0.00064 -0.00159 -3.12463 D12 0.00873 -0.00001 -0.00082 -0.00034 -0.00116 0.00757 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.049134 0.001800 NO RMS Displacement 0.014892 0.001200 NO Predicted change in Energy=-8.450396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280879 2.342139 -0.195417 2 1 0 -2.220979 2.473396 0.372004 3 6 0 -0.772580 0.987308 -0.229172 4 1 0 -1.514992 0.204595 0.014030 5 6 0 -0.697787 3.388733 -0.804943 6 1 0 0.232745 3.291279 -1.393147 7 6 0 0.499500 0.658966 -0.513550 8 1 0 1.271148 1.415291 -0.745478 9 6 0 0.955745 -0.683096 -0.527834 10 7 0 1.344899 -1.780205 -0.539558 11 6 0 -1.234793 4.699713 -0.751428 12 7 0 -1.660672 5.782669 -0.718486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105886 0.000000 3 C 1.447437 2.160492 0.000000 4 H 2.160503 2.402920 1.105877 0.000000 5 C 1.344201 2.131469 2.470617 3.387813 0.000000 6 H 2.150926 3.131366 2.770162 3.816065 1.105157 7 C 2.470633 3.387826 1.344197 2.131424 2.995002 8 H 2.770281 3.816189 2.150945 3.131327 2.788318 9 C 3.776909 4.567792 2.422098 2.680700 4.403493 10 N 4.899681 5.624905 3.498456 3.524893 5.564254 11 C 2.422689 2.681632 3.777345 4.568427 1.417711 12 N 3.500726 3.529079 4.901389 5.627852 2.581772 6 7 8 9 10 6 H 0.000000 7 C 2.788175 0.000000 8 H 2.239886 1.105106 0.000000 9 C 4.131241 1.417566 2.133090 0.000000 10 N 5.261697 2.581653 3.202973 1.164142 0.000000 11 C 2.132875 4.403634 4.131247 5.815761 6.977753 12 N 3.201128 5.564231 5.260255 6.977686 8.140181 11 12 11 C 0.000000 12 N 1.164153 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721883 -0.779999 -0.043210 2 1 0 1.176684 -1.769214 -0.237096 3 6 0 -0.722955 -0.779077 0.043488 4 1 0 -1.179090 -1.767827 0.236560 5 6 0 1.493740 0.309915 0.109108 6 1 0 1.074508 1.310612 0.319398 7 6 0 -1.493393 0.311974 -0.107837 8 1 0 -1.072998 1.312313 -0.317237 9 6 0 -2.907571 0.264824 -0.021969 10 7 0 -4.069674 0.240070 0.042294 11 6 0 2.908017 0.262053 0.022875 12 7 0 4.070042 0.242212 -0.044631 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4769171 0.6841405 0.6580808 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.6758670299 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.141302737416 A.U. after 11 cycles Convg = 0.4424D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001097 -0.000001998 0.000019517 2 1 -0.000001470 0.000007665 -0.000004593 3 6 -0.000059217 0.000047927 -0.000015034 4 1 -0.000005562 -0.000006492 0.000005452 5 6 -0.000030940 0.000094256 -0.000001645 6 1 -0.000011948 0.000007674 -0.000007731 7 6 0.000124664 0.000061647 -0.000167139 8 1 0.000015929 0.000003893 0.000001359 9 6 -0.000246794 -0.000168161 0.000401828 10 7 0.000177849 0.000043915 -0.000230245 11 6 0.000019250 -0.000069163 0.000003027 12 7 0.000019338 -0.000021163 -0.000004796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401828 RMS 0.000106391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000097987 RMS 0.000031760 Search for a local minimum. Step number 17 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 DE= -5.34D-07 DEPred=-8.45D-07 R= 6.32D-01 Trust test= 6.32D-01 RLast= 5.76D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.01973 0.02160 0.02215 0.02323 Eigenvalues --- 0.03584 0.04565 0.05110 0.05660 0.10783 Eigenvalues --- 0.11111 0.12796 0.14692 0.16044 0.16175 Eigenvalues --- 0.17777 0.21225 0.21942 0.26179 0.34992 Eigenvalues --- 0.35527 0.36997 0.37241 0.38279 0.47177 Eigenvalues --- 0.52034 0.55037 0.79542 1.28319 1.30773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.23682832D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.66842 0.36259 -0.07846 0.01959 0.02786 Iteration 1 RMS(Cart)= 0.00491707 RMS(Int)= 0.00003522 Iteration 2 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08982 0.00000 -0.00006 0.00003 -0.00003 2.08979 R2 2.73526 0.00002 0.00012 -0.00002 0.00010 2.73535 R3 2.54017 0.00000 -0.00004 0.00000 -0.00004 2.54013 R4 2.08980 0.00001 -0.00005 0.00004 -0.00001 2.08979 R5 2.54017 0.00009 0.00004 -0.00001 0.00003 2.54020 R6 2.08844 -0.00001 0.00002 0.00000 0.00001 2.08846 R7 2.67909 -0.00010 -0.00018 0.00002 -0.00015 2.67894 R8 2.08835 0.00001 0.00003 0.00000 0.00004 2.08838 R9 2.67881 0.00009 0.00016 -0.00002 0.00014 2.67895 R10 2.19991 0.00002 0.00001 0.00000 0.00000 2.19991 R11 2.19993 -0.00003 -0.00001 0.00000 -0.00001 2.19992 A1 2.00599 -0.00001 0.00009 0.00000 0.00009 2.00608 A2 2.10482 -0.00003 0.00027 -0.00004 0.00022 2.10505 A3 2.17229 0.00004 -0.00036 0.00004 -0.00032 2.17197 A4 2.00602 -0.00003 0.00007 -0.00003 0.00004 2.00606 A5 2.17232 0.00006 -0.00033 0.00006 -0.00028 2.17205 A6 2.10477 -0.00003 0.00026 -0.00002 0.00024 2.10500 A7 2.13877 0.00002 -0.00014 0.00000 -0.00015 2.13862 A8 2.13952 -0.00002 0.00006 -0.00001 0.00005 2.13957 A9 2.00487 0.00000 0.00009 0.00001 0.00010 2.00496 A10 2.13888 0.00000 -0.00021 0.00004 -0.00017 2.13871 A11 2.13883 0.00001 0.00009 0.00001 0.00010 2.13892 A12 2.00544 -0.00001 0.00012 -0.00005 0.00007 2.00551 A13 3.15213 -0.00002 -0.00038 0.00003 -0.00034 3.15179 A14 3.15856 0.00000 0.00006 -0.00002 0.00005 3.15861 A15 3.01534 -0.00004 -0.00124 -0.00080 -0.00203 3.01331 A16 3.14153 0.00000 -0.00001 0.00003 0.00002 3.14154 D1 0.33230 0.00000 0.00887 0.00015 0.00903 0.34133 D2 -2.79610 0.00001 0.00936 0.00007 0.00943 -2.78667 D3 -2.79602 0.00001 0.00934 0.00011 0.00945 -2.78657 D4 0.35876 0.00002 0.00982 0.00003 0.00985 0.36862 D5 -3.12456 0.00001 0.00036 0.00015 0.00051 -3.12405 D6 0.00807 0.00000 0.00026 -0.00006 0.00019 0.00827 D7 0.00305 0.00001 -0.00013 0.00019 0.00007 0.00311 D8 3.13568 -0.00001 -0.00024 -0.00001 -0.00025 3.13543 D9 0.00307 0.00000 -0.00002 0.00006 0.00004 0.00312 D10 3.13527 0.00000 -0.00004 -0.00003 -0.00006 3.13520 D11 -3.12463 0.00001 0.00049 -0.00002 0.00047 -3.12415 D12 0.00757 0.00001 0.00048 -0.00011 0.00036 0.00793 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.016153 0.001800 NO RMS Displacement 0.004917 0.001200 NO Predicted change in Energy=-2.536421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280118 2.342474 -0.194361 2 1 0 -2.217418 2.474449 0.377476 3 6 0 -0.772765 0.987292 -0.230371 4 1 0 -1.516665 0.204419 0.007690 5 6 0 -0.699262 3.388292 -0.807299 6 1 0 0.228159 3.289622 -1.400210 7 6 0 0.500297 0.659170 -0.510657 8 1 0 1.273185 1.415970 -0.736929 9 6 0 0.956043 -0.683111 -0.527421 10 7 0 1.344673 -1.780381 -0.541411 11 6 0 -1.234964 4.699640 -0.751920 12 7 0 -1.659809 5.782952 -0.717564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105869 0.000000 3 C 1.447487 2.160586 0.000000 4 H 2.160569 2.404336 1.105871 0.000000 5 C 1.344180 2.131571 2.470434 3.386650 0.000000 6 H 2.150827 3.131376 2.769674 3.813800 1.105165 7 C 2.470512 3.386737 1.344214 2.131576 2.995838 8 H 2.769863 3.813998 2.150878 3.131386 2.790260 9 C 3.776970 4.567261 2.422243 2.681107 4.403939 10 N 4.899786 5.624626 3.498615 3.525365 5.564490 11 C 2.422632 2.681832 3.777190 4.567644 1.417631 12 N 3.500685 3.529338 4.901281 5.627300 2.581686 6 7 8 9 10 6 H 0.000000 7 C 2.790098 0.000000 8 H 2.245572 1.105125 0.000000 9 C 4.132092 1.417639 2.133217 0.000000 10 N 5.262041 2.581729 3.203124 1.164144 0.000000 11 C 2.132876 4.403946 4.132012 5.815919 6.977787 12 N 3.201112 5.564352 5.260547 6.977736 8.140144 11 12 11 C 0.000000 12 N 1.164147 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721900 -0.779765 -0.044463 2 1 0 1.176204 -1.768176 -0.243453 3 6 0 -0.722844 -0.778849 0.044612 4 1 0 -1.178411 -1.766807 0.242976 5 6 0 1.493960 0.309404 0.111919 6 1 0 1.074888 1.308988 0.327785 7 6 0 -1.493575 0.311418 -0.110956 8 1 0 -1.073376 1.310645 -0.326086 9 6 0 -2.907695 0.264777 -0.022691 10 7 0 -4.069685 0.240444 0.043789 11 6 0 2.908040 0.262019 0.023531 12 7 0 4.069968 0.242603 -0.045635 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4708144 0.6840904 0.6580922 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.6737295071 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.141302452559 A.U. after 10 cycles Convg = 0.5511D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003340 -0.000013448 0.000003537 2 1 -0.000004156 0.000002579 0.000000569 3 6 -0.000000745 0.000017274 -0.000006145 4 1 -0.000003467 -0.000004427 0.000002818 5 6 -0.000000975 0.000015004 -0.000005482 6 1 -0.000001084 -0.000000287 0.000000939 7 6 0.000101124 0.000033170 -0.000159052 8 1 0.000003805 0.000000715 -0.000002553 9 6 -0.000286435 -0.000106941 0.000382445 10 7 0.000177696 0.000062597 -0.000216196 11 6 0.000002803 -0.000008371 0.000001053 12 7 0.000008092 0.000002135 -0.000001933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382445 RMS 0.000099950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037193 RMS 0.000007048 Search for a local minimum. Step number 18 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.85D-07 DEPred=-2.54D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.90D-02 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.01956 0.02160 0.02222 0.02326 Eigenvalues --- 0.03550 0.03794 0.05110 0.05601 0.10738 Eigenvalues --- 0.11137 0.12655 0.14576 0.16036 0.16161 Eigenvalues --- 0.17750 0.21169 0.21931 0.26495 0.35274 Eigenvalues --- 0.35869 0.36936 0.37245 0.38638 0.48022 Eigenvalues --- 0.52104 0.55924 0.79546 1.28400 1.30839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.77499682D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.24433 -0.19490 -0.02870 -0.04025 0.01952 Iteration 1 RMS(Cart)= 0.00103502 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08979 0.00000 0.00000 0.00001 0.00001 2.08980 R2 2.73535 -0.00001 0.00001 -0.00001 0.00000 2.73535 R3 2.54013 0.00001 -0.00001 0.00000 0.00000 2.54013 R4 2.08979 0.00001 0.00000 0.00001 0.00001 2.08981 R5 2.54020 0.00001 0.00000 0.00000 0.00000 2.54020 R6 2.08846 0.00000 0.00001 -0.00001 0.00000 2.08846 R7 2.67894 -0.00001 -0.00002 -0.00001 -0.00002 2.67891 R8 2.08838 0.00000 0.00001 0.00000 0.00001 2.08839 R9 2.67895 0.00000 0.00003 0.00001 0.00003 2.67898 R10 2.19991 0.00000 0.00000 0.00000 0.00000 2.19992 R11 2.19992 0.00000 0.00000 0.00000 0.00000 2.19992 A1 2.00608 0.00000 0.00002 0.00001 0.00003 2.00612 A2 2.10505 0.00000 0.00005 -0.00001 0.00004 2.10508 A3 2.17197 0.00000 -0.00007 0.00000 -0.00007 2.17190 A4 2.00606 0.00000 0.00001 0.00001 0.00002 2.00607 A5 2.17205 0.00001 -0.00006 0.00000 -0.00006 2.17199 A6 2.10500 0.00000 0.00005 -0.00001 0.00004 2.10504 A7 2.13862 0.00000 -0.00002 0.00000 -0.00002 2.13860 A8 2.13957 0.00000 0.00002 -0.00002 0.00001 2.13957 A9 2.00496 0.00000 0.00000 0.00001 0.00001 2.00498 A10 2.13871 0.00000 -0.00002 0.00001 -0.00001 2.13870 A11 2.13892 0.00000 0.00001 0.00000 0.00002 2.13894 A12 2.00551 0.00000 0.00000 -0.00001 -0.00001 2.00550 A13 3.15179 -0.00001 -0.00010 -0.00001 -0.00010 3.15169 A14 3.15861 0.00000 -0.00001 0.00001 0.00000 3.15860 A15 3.01331 -0.00004 -0.00049 -0.00099 -0.00148 3.01183 A16 3.14154 0.00000 0.00000 0.00001 0.00000 3.14155 D1 0.34133 0.00000 0.00193 -0.00001 0.00192 0.34325 D2 -2.78667 0.00000 0.00201 -0.00002 0.00199 -2.78468 D3 -2.78657 0.00000 0.00201 0.00000 0.00201 -2.78456 D4 0.36862 0.00000 0.00209 -0.00001 0.00208 0.37070 D5 -3.12405 0.00000 0.00010 -0.00001 0.00009 -3.12396 D6 0.00827 0.00000 0.00005 0.00002 0.00008 0.00834 D7 0.00311 0.00000 0.00002 -0.00002 0.00000 0.00311 D8 3.13543 0.00000 -0.00004 0.00002 -0.00002 3.13542 D9 0.00312 0.00000 -0.00002 -0.00002 -0.00004 0.00307 D10 3.13520 0.00000 0.00000 0.00000 0.00000 3.13521 D11 -3.12415 0.00000 0.00006 -0.00003 0.00003 -3.12412 D12 0.00793 0.00000 0.00009 -0.00001 0.00008 0.00801 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003367 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-2.683128D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279961 2.342538 -0.194146 2 1 0 -2.216678 2.474682 0.378614 3 6 0 -0.772806 0.987297 -0.230609 4 1 0 -1.517019 0.204380 0.006358 5 6 0 -0.699578 3.388186 -0.807814 6 1 0 0.227195 3.289269 -1.401699 7 6 0 0.500461 0.659221 -0.510013 8 1 0 1.273614 1.416096 -0.735148 9 6 0 0.956099 -0.683108 -0.527297 10 7 0 1.344640 -1.780404 -0.541843 11 6 0 -1.234993 4.699623 -0.752028 12 7 0 -1.659621 5.783008 -0.717353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105873 0.000000 3 C 1.447485 2.160610 0.000000 4 H 2.160583 2.404656 1.105878 0.000000 5 C 1.344178 2.131594 2.470384 3.386401 0.000000 6 H 2.150814 3.131386 2.769572 3.813325 1.105165 7 C 2.470472 3.386503 1.344214 2.131606 2.996003 8 H 2.769787 3.813555 2.150874 3.131408 2.790682 9 C 3.776967 4.567146 2.422269 2.681181 4.404020 10 N 4.899802 5.624587 3.498658 3.525475 5.564520 11 C 2.422623 2.681868 3.777149 4.567482 1.417620 12 N 3.500674 3.529373 4.901245 5.627182 2.581673 6 7 8 9 10 6 H 0.000000 7 C 2.790508 0.000000 8 H 2.246789 1.105129 0.000000 9 C 4.132270 1.417656 2.133231 0.000000 10 N 5.262093 2.581747 3.203127 1.164145 0.000000 11 C 2.132876 4.404000 4.132183 5.815941 6.977780 12 N 3.201115 5.564364 5.260618 6.977733 8.140121 11 12 11 C 0.000000 12 N 1.164146 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721900 -0.779717 -0.044714 2 1 0 1.176121 -1.767956 -0.244774 3 6 0 -0.722812 -0.778808 0.044837 4 1 0 -1.178268 -1.766598 0.244329 5 6 0 1.493996 0.309297 0.112536 6 1 0 1.074961 1.308648 0.329555 7 6 0 -1.493607 0.311284 -0.111643 8 1 0 -1.073474 1.310293 -0.327928 9 6 0 -2.907716 0.264744 -0.022874 10 7 0 -4.069679 0.240551 0.044134 11 6 0 2.908039 0.262023 0.023674 12 7 0 4.069945 0.242688 -0.045859 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4692632 0.6840827 0.6580973 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.6733515159 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.141302405649 A.U. after 9 cycles Convg = 0.4393D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002793 -0.000002554 0.000000636 2 1 -0.000000700 0.000000218 -0.000000683 3 6 0.000007311 -0.000000087 -0.000002909 4 1 0.000000021 -0.000000400 0.000002830 5 6 0.000004692 0.000003946 -0.000002292 6 1 0.000000576 -0.000002970 0.000001977 7 6 0.000100898 0.000021083 -0.000160453 8 1 0.000000602 0.000001927 -0.000000709 9 6 -0.000292163 -0.000094656 0.000372847 10 7 0.000176112 0.000067469 -0.000209603 11 6 -0.000001753 0.000000637 0.000000042 12 7 0.000007197 0.000005388 -0.000001683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372847 RMS 0.000098522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036792 RMS 0.000006677 Search for a local minimum. Step number 19 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.69D-08 DEPred=-2.68D-08 R= 1.75D+00 Trust test= 1.75D+00 RLast= 4.27D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00969 0.01982 0.02162 0.02255 Eigenvalues --- 0.02332 0.03728 0.05117 0.05581 0.10704 Eigenvalues --- 0.11153 0.12630 0.14486 0.16065 0.16178 Eigenvalues --- 0.17757 0.21211 0.21975 0.28007 0.35374 Eigenvalues --- 0.36688 0.37228 0.37515 0.39544 0.48908 Eigenvalues --- 0.53536 0.56739 0.80084 1.28711 1.30878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.21329019D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.99992 -2.55473 -0.22351 -0.22441 0.00273 Iteration 1 RMS(Cart)= 0.00190330 RMS(Int)= 0.00001738 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08980 0.00000 0.00005 -0.00002 0.00003 2.08983 R2 2.73535 0.00000 -0.00005 0.00001 -0.00004 2.73531 R3 2.54013 0.00000 0.00000 0.00000 0.00000 2.54013 R4 2.08981 0.00000 0.00008 -0.00002 0.00006 2.08986 R5 2.54020 -0.00001 -0.00002 0.00002 0.00000 2.54019 R6 2.08846 0.00000 0.00001 -0.00001 0.00000 2.08846 R7 2.67891 0.00000 -0.00002 -0.00001 -0.00004 2.67888 R8 2.08839 0.00000 0.00003 0.00000 0.00002 2.08841 R9 2.67898 -0.00001 0.00007 -0.00001 0.00006 2.67905 R10 2.19992 0.00000 0.00000 0.00000 0.00000 2.19992 R11 2.19992 0.00000 0.00000 0.00000 0.00000 2.19991 A1 2.00612 0.00000 0.00008 0.00000 0.00008 2.00620 A2 2.10508 0.00000 0.00003 -0.00002 0.00001 2.10510 A3 2.17190 0.00000 -0.00011 0.00001 -0.00010 2.17180 A4 2.00607 0.00000 0.00000 0.00002 0.00002 2.00609 A5 2.17199 0.00000 -0.00005 0.00000 -0.00005 2.17193 A6 2.10504 0.00000 0.00005 -0.00002 0.00003 2.10508 A7 2.13860 0.00000 -0.00003 0.00000 -0.00003 2.13857 A8 2.13957 0.00000 0.00002 -0.00002 0.00000 2.13958 A9 2.00498 0.00000 0.00001 0.00001 0.00002 2.00500 A10 2.13870 0.00000 0.00004 -0.00001 0.00002 2.13873 A11 2.13894 0.00001 0.00006 0.00001 0.00007 2.13901 A12 2.00550 0.00000 -0.00009 0.00000 -0.00009 2.00541 A13 3.15169 0.00000 -0.00021 0.00004 -0.00017 3.15152 A14 3.15860 0.00000 -0.00004 0.00005 0.00000 3.15860 A15 3.01183 -0.00004 -0.00449 -0.00304 -0.00754 3.00429 A16 3.14155 0.00000 0.00001 -0.00002 0.00000 3.14154 D1 0.34325 0.00000 0.00361 -0.00012 0.00348 0.34673 D2 -2.78468 0.00000 0.00372 -0.00010 0.00362 -2.78106 D3 -2.78456 0.00000 0.00376 -0.00011 0.00365 -2.78091 D4 0.37070 0.00000 0.00387 -0.00008 0.00378 0.37448 D5 -3.12396 0.00000 0.00028 0.00002 0.00029 -3.12367 D6 0.00834 0.00000 0.00012 -0.00002 0.00011 0.00845 D7 0.00311 0.00000 0.00012 0.00000 0.00012 0.00323 D8 3.13542 0.00000 -0.00003 -0.00003 -0.00007 3.13535 D9 0.00307 0.00000 -0.00017 0.00006 -0.00011 0.00296 D10 3.13521 0.00000 0.00003 -0.00001 0.00002 3.13522 D11 -3.12412 0.00000 -0.00005 0.00008 0.00003 -3.12409 D12 0.00801 0.00000 0.00014 0.00002 0.00016 0.00817 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006208 0.001800 NO RMS Displacement 0.001903 0.001200 NO Predicted change in Energy=-8.273057D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279656 2.342677 -0.193753 2 1 0 -2.215336 2.475169 0.380654 3 6 0 -0.772884 0.987335 -0.231019 4 1 0 -1.517700 0.204349 0.003949 5 6 0 -0.700134 3.388036 -0.808726 6 1 0 0.225408 3.288677 -1.404452 7 6 0 0.500741 0.659253 -0.508777 8 1 0 1.274458 1.416175 -0.731863 9 6 0 0.956142 -0.683179 -0.526993 10 7 0 1.344722 -1.780444 -0.542780 11 6 0 -1.235074 4.699615 -0.752226 12 7 0 -1.659333 5.783124 -0.716993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105890 0.000000 3 C 1.447466 2.160663 0.000000 4 H 2.160602 2.405251 1.105907 0.000000 5 C 1.344178 2.131616 2.470304 3.385960 0.000000 6 H 2.150797 3.131394 2.769423 3.812493 1.105165 7 C 2.470420 3.386106 1.344213 2.131650 2.996386 8 H 2.769742 3.812850 2.150897 3.131468 2.791623 9 C 3.776989 4.566975 2.422343 2.681324 4.404250 10 N 4.899930 5.624677 3.498865 3.525873 5.564652 11 C 2.422609 2.681881 3.777075 4.567176 1.417600 12 N 3.500659 3.529381 4.901179 5.626949 2.581651 6 7 8 9 10 6 H 0.000000 7 C 2.791400 0.000000 8 H 2.249255 1.105141 0.000000 9 C 4.132741 1.417690 2.133210 0.000000 10 N 5.262255 2.581779 3.202977 1.164146 0.000000 11 C 2.132874 4.404185 4.132692 5.816066 6.977849 12 N 3.201112 5.564471 5.260950 6.977814 8.140164 11 12 11 C 0.000000 12 N 1.164144 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721924 -0.779603 -0.045172 2 1 0 1.176051 -1.767517 -0.247129 3 6 0 -0.722716 -0.778746 0.045234 4 1 0 -1.177935 -1.766255 0.246808 5 6 0 1.494091 0.309139 0.113616 6 1 0 1.075139 1.308053 0.332799 7 6 0 -1.493718 0.310954 -0.112940 8 1 0 -1.073830 1.309619 -0.331337 9 6 0 -2.907806 0.264537 -0.023249 10 7 0 -4.069718 0.240878 0.044841 11 6 0 2.908068 0.262046 0.023941 12 7 0 4.069936 0.242857 -0.046230 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4665866 0.6840512 0.6580911 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.6720120486 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.141302208402 A.U. after 9 cycles Convg = 0.8293D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017060 0.000034555 -0.000004108 2 1 0.000010522 -0.000008383 -0.000003180 3 6 0.000020916 -0.000050912 0.000005983 4 1 0.000011856 0.000014212 0.000001426 5 6 0.000007669 -0.000023164 -0.000004733 6 1 0.000007456 -0.000008145 0.000008404 7 6 0.000096026 -0.000001230 -0.000157872 8 1 -0.000010803 0.000007020 0.000004708 9 6 -0.000288359 -0.000061955 0.000336494 10 7 0.000163431 0.000070266 -0.000186654 11 6 -0.000005870 0.000015086 0.000000882 12 7 0.000004215 0.000012650 -0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336494 RMS 0.000092405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050335 RMS 0.000016044 Search for a local minimum. Step number 20 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.97D-07 DEPred=-8.27D-08 R= 2.38D+00 Trust test= 2.38D+00 RLast= 1.05D-02 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00172 0.01991 0.02162 0.02246 Eigenvalues --- 0.02334 0.03766 0.05132 0.05685 0.10646 Eigenvalues --- 0.11152 0.12603 0.14572 0.16082 0.16322 Eigenvalues --- 0.17725 0.21272 0.22020 0.30328 0.35519 Eigenvalues --- 0.36694 0.37221 0.37832 0.40501 0.48947 Eigenvalues --- 0.54269 0.57380 0.80776 1.28725 1.30904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.14203968D-08. DidBck=F Rises=F RFO-DIIS coefs: 11.43945 -26.79266 9.60906 4.93410 1.81005 Iteration 1 RMS(Cart)= 0.00368189 RMS(Int)= 0.00002098 Iteration 2 RMS(Cart)= 0.00003464 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08983 -0.00001 0.00010 -0.00004 0.00007 2.08990 R2 2.73531 0.00002 -0.00030 0.00016 -0.00014 2.73517 R3 2.54013 0.00000 0.00013 -0.00009 0.00004 2.54017 R4 2.08986 -0.00002 0.00010 0.00000 0.00009 2.08996 R5 2.54019 -0.00003 0.00002 -0.00002 0.00000 2.54019 R6 2.08846 0.00000 -0.00011 0.00009 -0.00003 2.08843 R7 2.67888 0.00003 0.00010 -0.00013 -0.00004 2.67884 R8 2.08841 0.00000 -0.00002 0.00007 0.00004 2.08846 R9 2.67905 -0.00005 -0.00012 0.00018 0.00006 2.67910 R10 2.19992 -0.00001 -0.00001 0.00001 0.00001 2.19992 R11 2.19991 0.00001 0.00001 -0.00001 0.00000 2.19991 A1 2.00620 0.00000 0.00020 -0.00012 0.00008 2.00628 A2 2.10510 0.00002 -0.00055 0.00023 -0.00032 2.10478 A3 2.17180 -0.00002 0.00035 -0.00010 0.00024 2.17205 A4 2.00609 0.00001 0.00017 -0.00015 0.00002 2.00611 A5 2.17193 -0.00003 0.00032 -0.00003 0.00029 2.17223 A6 2.10508 0.00002 -0.00050 0.00018 -0.00031 2.10477 A7 2.13857 -0.00001 0.00020 -0.00007 0.00013 2.13870 A8 2.13958 0.00001 -0.00024 0.00021 -0.00003 2.13955 A9 2.00500 0.00001 0.00004 -0.00014 -0.00010 2.00490 A10 2.13873 -0.00002 0.00035 -0.00019 0.00016 2.13888 A11 2.13901 0.00001 0.00013 0.00026 0.00039 2.13940 A12 2.00541 0.00001 -0.00048 -0.00007 -0.00054 2.00487 A13 3.15152 0.00001 0.00018 -0.00049 -0.00031 3.15121 A14 3.15860 0.00000 0.00018 -0.00011 0.00007 3.15868 A15 3.00429 -0.00003 -0.04756 -0.00548 -0.05303 2.95125 A16 3.14154 0.00000 -0.00016 0.00027 0.00010 3.14165 D1 0.34673 0.00000 -0.00639 -0.00015 -0.00654 0.34019 D2 -2.78106 -0.00001 -0.00658 -0.00042 -0.00701 -2.78807 D3 -2.78091 -0.00001 -0.00650 -0.00046 -0.00695 -2.78786 D4 0.37448 -0.00001 -0.00669 -0.00073 -0.00742 0.36706 D5 -3.12367 -0.00001 -0.00011 -0.00019 -0.00030 -3.12397 D6 0.00845 0.00000 0.00007 -0.00017 -0.00010 0.00835 D7 0.00323 -0.00001 0.00001 0.00012 0.00014 0.00337 D8 3.13535 0.00000 0.00019 0.00015 0.00034 3.13568 D9 0.00296 0.00000 -0.00027 0.00029 0.00002 0.00299 D10 3.13522 0.00000 0.00023 0.00046 0.00070 3.13592 D11 -3.12409 0.00000 -0.00047 0.00001 -0.00047 -3.12456 D12 0.00817 0.00000 0.00003 0.00018 0.00021 0.00838 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.010299 0.001800 NO RMS Displacement 0.003708 0.001200 NO Predicted change in Energy=-1.222852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280519 2.342553 -0.194393 2 1 0 -2.218389 2.474965 0.376517 3 6 0 -0.773196 0.987438 -0.229468 4 1 0 -1.517070 0.204632 0.009291 5 6 0 -0.699049 3.388257 -0.806985 6 1 0 0.228859 3.289523 -1.399096 7 6 0 0.499705 0.658862 -0.509941 8 1 0 1.272759 1.415220 -0.737313 9 6 0 0.955673 -0.683430 -0.526700 10 7 0 1.346772 -1.779779 -0.544151 11 6 0 -1.234699 4.699599 -0.752235 12 7 0 -1.659493 5.782947 -0.718505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105925 0.000000 3 C 1.447392 2.160679 0.000000 4 H 2.160591 2.404395 1.105957 0.000000 5 C 1.344199 2.131472 2.470415 3.386877 0.000000 6 H 2.150880 3.131347 2.769791 3.814234 1.105151 7 C 2.470544 3.387045 1.344212 2.131504 2.995804 8 H 2.770187 3.814681 2.151008 3.131468 2.790296 9 C 3.777242 4.567923 2.422630 2.681492 4.404009 10 N 4.900879 5.626797 3.500112 3.527857 5.564446 11 C 2.422592 2.681553 3.777090 4.567755 1.417581 12 N 3.500660 3.529049 4.901182 5.627395 2.581632 6 7 8 9 10 6 H 0.000000 7 C 2.790042 0.000000 8 H 2.245149 1.105164 0.000000 9 C 4.132032 1.417721 2.132893 0.000000 10 N 5.261034 2.581794 3.201689 1.164150 0.000000 11 C 2.132779 4.403910 4.132156 5.815977 6.977796 12 N 3.200975 5.564341 5.260750 6.977816 8.140200 11 12 11 C 0.000000 12 N 1.164144 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722258 -0.780196 -0.044173 2 1 0 1.177345 -1.768567 -0.241884 3 6 0 -0.722445 -0.779834 0.044014 4 1 0 -1.177856 -1.768036 0.242001 5 6 0 1.493823 0.309465 0.111384 6 1 0 1.074346 1.309123 0.326048 7 6 0 -1.493673 0.310077 -0.111581 8 1 0 -1.074040 1.309742 -0.325977 9 6 0 -2.907882 0.263456 -0.023421 10 7 0 -4.069830 0.242810 0.045116 11 6 0 2.907905 0.262542 0.023598 12 7 0 4.069872 0.243573 -0.044990 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4513624 0.6840841 0.6580521 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.6712816488 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.141300950598 A.U. after 10 cycles Convg = 0.4009D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024431 0.000071877 0.000024085 2 1 0.000023367 -0.000022851 -0.000011108 3 6 0.000005746 -0.000119945 -0.000007529 4 1 0.000025751 0.000037411 0.000003746 5 6 0.000010438 -0.000032338 -0.000001218 6 1 0.000009531 -0.000008344 0.000000374 7 6 0.000069275 -0.000054443 -0.000087895 8 1 -0.000019237 0.000010357 0.000023764 9 6 -0.000152575 0.000024795 0.000123842 10 7 0.000065420 0.000047329 -0.000060853 11 6 -0.000015775 0.000029742 -0.000012128 12 7 0.000002491 0.000016409 0.000004920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152575 RMS 0.000050818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000097274 RMS 0.000026308 Search for a local minimum. Step number 21 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.26D-06 DEPred=-1.22D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 5.49D-02 DXNew= 4.0363D+00 1.6459D-01 Trust test= 1.03D+00 RLast= 5.49D-02 DXMaxT set to 2.40D+00 ITU= 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00039 0.00096 0.02029 0.02163 0.02252 Eigenvalues --- 0.02347 0.03830 0.05147 0.05649 0.10723 Eigenvalues --- 0.11333 0.12875 0.14617 0.16078 0.16307 Eigenvalues --- 0.17871 0.21150 0.21992 0.28808 0.35453 Eigenvalues --- 0.36516 0.36977 0.37261 0.39554 0.48756 Eigenvalues --- 0.53501 0.58258 0.80006 1.28621 1.30961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.76214258D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29349 2.01236 -7.94405 6.12544 -0.48725 Iteration 1 RMS(Cart)= 0.00137843 RMS(Int)= 0.00000716 Iteration 2 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08990 -0.00003 0.00003 -0.00012 -0.00009 2.08981 R2 2.73517 0.00005 -0.00005 0.00014 0.00009 2.73526 R3 2.54017 0.00001 0.00002 0.00000 0.00002 2.54019 R4 2.08996 -0.00004 0.00008 -0.00018 -0.00010 2.08985 R5 2.54019 -0.00004 0.00002 -0.00012 -0.00010 2.54009 R6 2.08843 0.00001 -0.00001 0.00006 0.00005 2.08848 R7 2.67884 0.00005 -0.00005 0.00021 0.00016 2.67900 R8 2.08846 -0.00001 0.00004 -0.00002 0.00002 2.08848 R9 2.67910 -0.00010 0.00005 -0.00033 -0.00028 2.67883 R10 2.19992 -0.00002 0.00000 -0.00001 -0.00001 2.19991 R11 2.19991 0.00001 -0.00001 0.00001 0.00001 2.19992 A1 2.00628 -0.00001 0.00008 -0.00010 -0.00003 2.00626 A2 2.10478 0.00003 -0.00016 0.00031 0.00015 2.10492 A3 2.17205 -0.00002 0.00009 -0.00021 -0.00013 2.17192 A4 2.00611 0.00001 -0.00002 0.00011 0.00009 2.00621 A5 2.17223 -0.00004 0.00016 -0.00037 -0.00022 2.17201 A6 2.10477 0.00003 -0.00014 0.00026 0.00012 2.10488 A7 2.13870 -0.00002 0.00002 -0.00007 -0.00005 2.13865 A8 2.13955 0.00002 -0.00001 0.00019 0.00018 2.13973 A9 2.00490 0.00000 -0.00001 -0.00012 -0.00013 2.00477 A10 2.13888 -0.00002 0.00008 -0.00015 -0.00007 2.13881 A11 2.13940 0.00000 0.00022 -0.00002 0.00020 2.13960 A12 2.00487 0.00003 -0.00030 0.00017 -0.00013 2.00474 A13 3.15121 0.00002 -0.00007 0.00013 0.00006 3.15128 A14 3.15868 0.00000 0.00008 0.00001 0.00009 3.15877 A15 2.95125 -0.00001 -0.02559 -0.00643 -0.03203 2.91923 A16 3.14165 -0.00001 0.00001 -0.00016 -0.00015 3.14149 D1 0.34019 -0.00001 -0.00033 0.00197 0.00164 0.34183 D2 -2.78807 0.00000 -0.00035 0.00225 0.00190 -2.78617 D3 -2.78786 0.00000 -0.00035 0.00226 0.00191 -2.78596 D4 0.36706 0.00000 -0.00037 0.00254 0.00216 0.36923 D5 -3.12397 0.00000 0.00031 0.00015 0.00047 -3.12350 D6 0.00835 0.00000 -0.00011 0.00026 0.00015 0.00850 D7 0.00337 -0.00001 0.00034 -0.00015 0.00019 0.00355 D8 3.13568 0.00000 -0.00009 -0.00005 -0.00013 3.13555 D9 0.00299 0.00001 0.00002 0.00021 0.00022 0.00321 D10 3.13592 -0.00001 0.00019 -0.00030 -0.00011 3.13581 D11 -3.12456 0.00002 0.00000 0.00050 0.00050 -3.12406 D12 0.00838 0.00000 0.00016 0.00000 0.00016 0.00854 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004272 0.001800 NO RMS Displacement 0.001379 0.001200 NO Predicted change in Energy=-2.668353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280584 2.342571 -0.194002 2 1 0 -2.217872 2.475211 0.377722 3 6 0 -0.773664 0.987268 -0.229541 4 1 0 -1.517839 0.204531 0.008249 5 6 0 -0.699387 3.387968 -0.807402 6 1 0 0.227755 3.288699 -1.400673 7 6 0 0.499394 0.658750 -0.509121 8 1 0 1.272743 1.415254 -0.735052 9 6 0 0.955454 -0.683349 -0.526386 10 7 0 1.348256 -1.779053 -0.545586 11 6 0 -1.234401 4.699659 -0.752528 12 7 0 -1.658501 5.783279 -0.718659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105880 0.000000 3 C 1.447438 2.160666 0.000000 4 H 2.160650 2.404691 1.105902 0.000000 5 C 1.344212 2.131535 2.470385 3.386654 0.000000 6 H 2.150883 3.131380 2.769653 3.813693 1.105177 7 C 2.470399 3.386672 1.344159 2.131482 2.995777 8 H 2.769860 3.813943 2.150928 3.131405 2.790364 9 C 3.777106 4.567702 2.422586 2.681668 4.403759 10 N 4.901244 5.627479 3.500708 3.529284 5.564126 11 C 2.422798 2.681949 3.777253 4.567854 1.417668 12 N 3.500937 3.529627 4.901418 5.627665 2.581722 6 7 8 9 10 6 H 0.000000 7 C 2.790213 0.000000 8 H 2.246074 1.105175 0.000000 9 C 4.131718 1.417575 2.132686 0.000000 10 N 5.260115 2.581623 3.200811 1.164143 0.000000 11 C 2.132791 4.403889 4.131996 5.815787 6.977582 12 N 3.200943 5.564280 5.260428 6.977608 8.139988 11 12 11 C 0.000000 12 N 1.164148 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722306 -0.780597 -0.044450 2 1 0 1.177408 -1.768728 -0.243071 3 6 0 -0.722408 -0.780501 0.044302 4 1 0 -1.177577 -1.768543 0.243333 5 6 0 1.493667 0.309104 0.111940 6 1 0 1.073970 1.308409 0.327953 7 6 0 -1.493708 0.309152 -0.112280 8 1 0 -1.074129 1.308527 -0.328187 9 6 0 -2.907758 0.262831 -0.023763 10 7 0 -4.069689 0.244522 0.045591 11 6 0 2.907835 0.262837 0.023787 12 7 0 4.069793 0.244532 -0.045198 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4337477 0.6841163 0.6580692 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.6710818038 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.141300717756 A.U. after 9 cycles Convg = 0.7426D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011745 0.000086951 -0.000019471 2 1 0.000008313 -0.000009706 0.000007916 3 6 -0.000031926 -0.000039818 0.000013706 4 1 0.000000158 0.000018337 0.000001958 5 6 -0.000028490 0.000019293 -0.000016817 6 1 0.000003582 -0.000008836 0.000019756 7 6 0.000032496 0.000029335 -0.000024722 8 1 -0.000018124 0.000016850 0.000008551 9 6 0.000021185 -0.000039971 -0.000000034 10 7 0.000005392 -0.000017050 0.000000797 11 6 0.000013577 -0.000046736 0.000008058 12 7 0.000005581 -0.000008649 0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086951 RMS 0.000024440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000062529 RMS 0.000023028 Search for a local minimum. Step number 22 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.33D-07 DEPred=-2.67D-07 R= 8.73D-01 Trust test= 8.73D-01 RLast= 3.23D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00034 0.00093 0.01965 0.02163 0.02276 Eigenvalues --- 0.02340 0.04112 0.05203 0.05644 0.10637 Eigenvalues --- 0.11410 0.12602 0.14616 0.16069 0.16218 Eigenvalues --- 0.17834 0.21228 0.21979 0.29104 0.35486 Eigenvalues --- 0.36711 0.37251 0.37916 0.39985 0.50136 Eigenvalues --- 0.55145 0.59321 0.80110 1.29004 1.30948 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.34111579D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89857 0.35442 -2.33550 6.42509 -4.34259 Iteration 1 RMS(Cart)= 0.00044440 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08981 0.00000 -0.00001 -0.00001 -0.00001 2.08980 R2 2.73526 0.00003 0.00001 0.00008 0.00009 2.73536 R3 2.54019 -0.00004 -0.00001 -0.00004 -0.00005 2.54014 R4 2.08985 -0.00001 -0.00003 -0.00001 -0.00004 2.08981 R5 2.54009 0.00004 0.00001 0.00006 0.00007 2.54016 R6 2.08848 -0.00001 0.00000 -0.00001 -0.00002 2.08847 R7 2.67900 -0.00006 -0.00004 -0.00006 -0.00011 2.67890 R8 2.08848 0.00000 -0.00001 0.00001 0.00000 2.08848 R9 2.67883 0.00006 0.00005 0.00004 0.00009 2.67892 R10 2.19991 0.00002 0.00001 0.00000 0.00001 2.19992 R11 2.19992 -0.00001 0.00000 0.00000 0.00000 2.19992 A1 2.00626 0.00000 -0.00001 -0.00003 -0.00004 2.00622 A2 2.10492 0.00003 0.00004 0.00006 0.00010 2.10503 A3 2.17192 -0.00003 -0.00003 -0.00003 -0.00006 2.17186 A4 2.00621 0.00001 0.00003 -0.00005 -0.00002 2.00619 A5 2.17201 -0.00004 -0.00005 -0.00007 -0.00012 2.17189 A6 2.10488 0.00003 0.00002 0.00012 0.00014 2.10502 A7 2.13865 -0.00001 0.00001 -0.00008 -0.00007 2.13858 A8 2.13973 0.00000 -0.00001 -0.00001 -0.00002 2.13970 A9 2.00477 0.00002 0.00000 0.00009 0.00010 2.00487 A10 2.13881 -0.00004 -0.00005 -0.00016 -0.00021 2.13860 A11 2.13960 0.00003 0.00001 0.00012 0.00013 2.13973 A12 2.00474 0.00001 0.00004 0.00004 0.00008 2.00482 A13 3.15128 0.00000 -0.00018 0.00019 0.00001 3.15129 A14 3.15877 0.00000 -0.00002 0.00002 0.00001 3.15877 A15 2.91923 0.00000 -0.00090 -0.00105 -0.00195 2.91728 A16 3.14149 0.00000 0.00006 -0.00014 -0.00008 3.14142 D1 0.34183 0.00000 -0.00073 0.00027 -0.00046 0.34138 D2 -2.78617 0.00000 -0.00085 0.00043 -0.00042 -2.78659 D3 -2.78596 -0.00001 -0.00083 0.00015 -0.00068 -2.78663 D4 0.36923 -0.00001 -0.00095 0.00031 -0.00064 0.36859 D5 -3.12350 -0.00002 -0.00033 -0.00001 -0.00034 -3.12385 D6 0.00850 0.00001 0.00007 -0.00007 0.00000 0.00850 D7 0.00355 -0.00001 -0.00023 0.00011 -0.00011 0.00344 D8 3.13555 0.00001 0.00017 0.00006 0.00023 3.13578 D9 0.00321 0.00000 0.00002 0.00002 0.00005 0.00326 D10 3.13581 0.00000 0.00017 -0.00025 -0.00008 3.13573 D11 -3.12406 0.00000 -0.00010 0.00019 0.00009 -3.12397 D12 0.00854 0.00000 0.00005 -0.00008 -0.00004 0.00850 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001028 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-3.513008D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1059 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4474 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3442 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1059 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3442 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1052 -DE/DX = 0.0 ! ! R7 R(5,11) 1.4177 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.1052 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4176 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.1641 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1641 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.95 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.6033 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.442 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.9472 -DE/DX = 0.0 ! ! A5 A(1,3,7) 124.4472 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.601 -DE/DX = 0.0 ! ! A7 A(1,5,6) 122.5357 -DE/DX = 0.0 ! ! A8 A(1,5,11) 122.5973 -DE/DX = 0.0 ! ! A9 A(6,5,11) 114.865 -DE/DX = 0.0 ! ! A10 A(3,7,8) 122.545 -DE/DX = 0.0 ! ! A11 A(3,7,9) 122.5901 -DE/DX = 0.0 ! ! A12 A(8,7,9) 114.8631 -DE/DX = 0.0 ! ! A13 L(7,9,10,12,-1) 180.5548 -DE/DX = 0.0 ! ! A14 L(5,11,12,2,-1) 180.9839 -DE/DX = 0.0 ! ! A15 L(7,9,10,12,-2) 167.2594 -DE/DX = 0.0 ! ! A16 L(5,11,12,2,-2) 179.9943 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 19.5856 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -159.6356 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -159.6236 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 21.1552 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -178.9635 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 0.4867 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 0.2035 -DE/DX = 0.0 ! ! D8 D(3,1,5,11) 179.6537 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) 0.1841 -DE/DX = 0.0 ! ! D10 D(1,3,7,9) 179.6687 -DE/DX = 0.0 ! ! D11 D(4,3,7,8) -178.9955 -DE/DX = 0.0 ! ! D12 D(4,3,7,9) 0.4891 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280584 2.342571 -0.194002 2 1 0 -2.217872 2.475211 0.377722 3 6 0 -0.773664 0.987268 -0.229541 4 1 0 -1.517839 0.204531 0.008249 5 6 0 -0.699387 3.387968 -0.807402 6 1 0 0.227755 3.288699 -1.400673 7 6 0 0.499394 0.658750 -0.509121 8 1 0 1.272743 1.415254 -0.735052 9 6 0 0.955454 -0.683349 -0.526386 10 7 0 1.348256 -1.779053 -0.545586 11 6 0 -1.234401 4.699659 -0.752528 12 7 0 -1.658501 5.783279 -0.718659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105880 0.000000 3 C 1.447438 2.160666 0.000000 4 H 2.160650 2.404691 1.105902 0.000000 5 C 1.344212 2.131535 2.470385 3.386654 0.000000 6 H 2.150883 3.131380 2.769653 3.813693 1.105177 7 C 2.470399 3.386672 1.344159 2.131482 2.995777 8 H 2.769860 3.813943 2.150928 3.131405 2.790364 9 C 3.777106 4.567702 2.422586 2.681668 4.403759 10 N 4.901244 5.627479 3.500708 3.529284 5.564126 11 C 2.422798 2.681949 3.777253 4.567854 1.417668 12 N 3.500937 3.529627 4.901418 5.627665 2.581722 6 7 8 9 10 6 H 0.000000 7 C 2.790213 0.000000 8 H 2.246074 1.105175 0.000000 9 C 4.131718 1.417575 2.132686 0.000000 10 N 5.260115 2.581623 3.200811 1.164143 0.000000 11 C 2.132791 4.403889 4.131996 5.815787 6.977582 12 N 3.200943 5.564280 5.260428 6.977608 8.139988 11 12 11 C 0.000000 12 N 1.164148 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722306 -0.780597 -0.044450 2 1 0 1.177408 -1.768728 -0.243071 3 6 0 -0.722408 -0.780501 0.044302 4 1 0 -1.177577 -1.768543 0.243333 5 6 0 1.493667 0.309104 0.111940 6 1 0 1.073970 1.308409 0.327953 7 6 0 -1.493708 0.309152 -0.112280 8 1 0 -1.074129 1.308527 -0.328187 9 6 0 -2.907758 0.262831 -0.023763 10 7 0 -4.069689 0.244522 0.045591 11 6 0 2.907835 0.262837 0.023787 12 7 0 4.069793 0.244532 -0.045198 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4337477 0.6841163 0.6580692 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.41496 -1.37185 -1.32482 -1.19244 -0.99742 Alpha occ. eigenvalues -- -0.81427 -0.73760 -0.66371 -0.62661 -0.56041 Alpha occ. eigenvalues -- -0.54610 -0.53140 -0.52965 -0.52231 -0.49277 Alpha occ. eigenvalues -- -0.48613 -0.47064 -0.44996 -0.37433 Alpha virt. eigenvalues -- -0.04616 0.01707 0.04893 0.04958 0.07451 Alpha virt. eigenvalues -- 0.08034 0.08955 0.09921 0.11379 0.11576 Alpha virt. eigenvalues -- 0.13848 0.14575 0.16354 0.16520 0.17350 Alpha virt. eigenvalues -- 0.23057 0.23113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.089948 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.852687 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.089940 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.852691 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.074515 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844958 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.074531 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844949 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.115990 0.000000 0.000000 0.000000 10 N 0.000000 0.000000 0.000000 5.021905 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.115985 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 5.021902 Mulliken atomic charges: 1 1 C -0.089948 2 H 0.147313 3 C -0.089940 4 H 0.147309 5 C -0.074515 6 H 0.155042 7 C -0.074531 8 H 0.155051 9 C -0.115990 10 N -0.021905 11 C -0.115985 12 N -0.021902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057364 3 C 0.057370 5 C 0.080527 7 C 0.080521 9 C -0.115990 10 N -0.021905 11 C -0.115985 12 N -0.021902 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3735 Z= -0.0001 Tot= 0.3735 N-N= 1.606710818038D+02 E-N=-2.688278794544D+02 KE=-2.401691546196D+01 1|1|UNPC-CHWS-263|FOpt|RAM1|ZDO|C6H4N2|JL5810|12-Mar-2013|0||# opt fre q am1||Cis-butadiene CN AM1 optimisation frequency||0,1|C,-1.280583539 ,2.3425707249,-0.1940022132|H,-2.217871678,2.475210579,0.3777218095|C, -0.7736637131,0.9872679149,-0.2295409997|H,-1.5178394769,0.2045311311, 0.0082492653|C,-0.6993871234,3.3879683607,-0.8074019618|H,0.2277552267 ,3.2886994682,-1.4006725696|C,0.4993937353,0.6587499026,-0.509120827|H ,1.2727426557,1.4152539601,-0.7350520156|C,0.9554535379,-0.6833491937, -0.5263860548|N,1.3482562964,-1.7790526031,-0.5455862433|C,-1.23440060 97,4.6996589122,-0.752527834|N,-1.6585011318,5.7832791231,-0.718659105 9||Version=EM64W-G09RevC.01|State=1-A|HF=0.1413007|RMSD=7.426e-009|RMS F=2.444e-005|Dipole=-0.1249936,-0.0483337,0.0602401|PG=C01 [X(C6H4N2)] ||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 14:23:44 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: H:\3rdyearlabsmod3\Diels_Alder\Cis_butadiene\Cis_butadiene_CN_AM1_opt_freq.chk ------------------------------------------- Cis-butadiene CN AM1 optimisation frequency ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.280583539,2.3425707249,-0.1940022132 H,0,-2.217871678,2.475210579,0.3777218095 C,0,-0.7736637131,0.9872679149,-0.2295409997 H,0,-1.5178394769,0.2045311311,0.0082492653 C,0,-0.6993871234,3.3879683607,-0.8074019618 H,0,0.2277552267,3.2886994682,-1.4006725696 C,0,0.4993937353,0.6587499026,-0.509120827 H,0,1.2727426557,1.4152539601,-0.7350520156 C,0,0.9554535379,-0.6833491937,-0.5263860548 N,0,1.3482562964,-1.7790526031,-0.5455862433 C,0,-1.2344006097,4.6996589122,-0.752527834 N,0,-1.6585011318,5.7832791231,-0.7186591059 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1059 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4474 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3442 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1059 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3442 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1052 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.4177 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1052 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4176 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1641 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.1641 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.95 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.6033 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 124.442 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.9472 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 124.4472 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.601 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 122.5357 calculate D2E/DX2 analytically ! ! A8 A(1,5,11) 122.5973 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 114.865 calculate D2E/DX2 analytically ! ! A10 A(3,7,8) 122.545 calculate D2E/DX2 analytically ! ! A11 A(3,7,9) 122.5901 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 114.8631 calculate D2E/DX2 analytically ! ! A13 L(7,9,10,12,-1) 180.5548 calculate D2E/DX2 analytically ! ! A14 L(5,11,12,2,-1) 180.9839 calculate D2E/DX2 analytically ! ! A15 L(7,9,10,12,-2) 167.2594 calculate D2E/DX2 analytically ! ! A16 L(5,11,12,2,-2) 179.9943 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 19.5856 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -159.6356 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -159.6236 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 21.1552 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -178.9635 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,11) 0.4867 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 0.2035 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,11) 179.6537 calculate D2E/DX2 analytically ! ! D9 D(1,3,7,8) 0.1841 calculate D2E/DX2 analytically ! ! D10 D(1,3,7,9) 179.6687 calculate D2E/DX2 analytically ! ! D11 D(4,3,7,8) -178.9955 calculate D2E/DX2 analytically ! ! D12 D(4,3,7,9) 0.4891 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280584 2.342571 -0.194002 2 1 0 -2.217872 2.475211 0.377722 3 6 0 -0.773664 0.987268 -0.229541 4 1 0 -1.517839 0.204531 0.008249 5 6 0 -0.699387 3.387968 -0.807402 6 1 0 0.227755 3.288699 -1.400673 7 6 0 0.499394 0.658750 -0.509121 8 1 0 1.272743 1.415254 -0.735052 9 6 0 0.955454 -0.683349 -0.526386 10 7 0 1.348256 -1.779053 -0.545586 11 6 0 -1.234401 4.699659 -0.752528 12 7 0 -1.658501 5.783279 -0.718659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105880 0.000000 3 C 1.447438 2.160666 0.000000 4 H 2.160650 2.404691 1.105902 0.000000 5 C 1.344212 2.131535 2.470385 3.386654 0.000000 6 H 2.150883 3.131380 2.769653 3.813693 1.105177 7 C 2.470399 3.386672 1.344159 2.131482 2.995777 8 H 2.769860 3.813943 2.150928 3.131405 2.790364 9 C 3.777106 4.567702 2.422586 2.681668 4.403759 10 N 4.901244 5.627479 3.500708 3.529284 5.564126 11 C 2.422798 2.681949 3.777253 4.567854 1.417668 12 N 3.500937 3.529627 4.901418 5.627665 2.581722 6 7 8 9 10 6 H 0.000000 7 C 2.790213 0.000000 8 H 2.246074 1.105175 0.000000 9 C 4.131718 1.417575 2.132686 0.000000 10 N 5.260115 2.581623 3.200811 1.164143 0.000000 11 C 2.132791 4.403889 4.131996 5.815787 6.977582 12 N 3.200943 5.564280 5.260428 6.977608 8.139988 11 12 11 C 0.000000 12 N 1.164148 0.000000 Stoichiometry C6H4N2 Framework group C1[X(C6H4N2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722306 -0.780597 -0.044450 2 1 0 1.177408 -1.768728 -0.243071 3 6 0 -0.722408 -0.780501 0.044302 4 1 0 -1.177577 -1.768543 0.243333 5 6 0 1.493667 0.309104 0.111940 6 1 0 1.073970 1.308409 0.327953 7 6 0 -1.493708 0.309152 -0.112280 8 1 0 -1.074129 1.308527 -0.328187 9 6 0 -2.907758 0.262831 -0.023763 10 7 0 -4.069689 0.244522 0.045591 11 6 0 2.907835 0.262837 0.023787 12 7 0 4.069793 0.244532 -0.045198 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4337477 0.6841163 0.6580692 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.6710818038 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Initial guess read from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cis_butadiene\Cis_butadiene_CN_AM1_opt_freq.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: 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884965. SCF Done: E(RAM1) = 0.141300717756 A.U. after 2 cycles Convg = 0.1025D-08 -V/T = 1.0059 Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 36 NOA= 19 NOB= 19 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=804370. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 39 RMS=4.25D-01 Max=5.65D+00 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 39 RMS=9.06D-02 Max=8.62D-01 LinEq1: Iter= 2 NonCon= 39 RMS=1.69D-02 Max=1.12D-01 LinEq1: Iter= 3 NonCon= 39 RMS=2.07D-03 Max=1.05D-02 LinEq1: Iter= 4 NonCon= 39 RMS=2.66D-04 Max=1.94D-03 LinEq1: Iter= 5 NonCon= 39 RMS=3.30D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 39 RMS=3.90D-06 Max=2.60D-05 LinEq1: Iter= 7 NonCon= 31 RMS=4.35D-07 Max=2.49D-06 LinEq1: Iter= 8 NonCon= 5 RMS=5.51D-08 Max=2.74D-07 LinEq1: Iter= 9 NonCon= 0 RMS=8.07D-09 Max=3.95D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 68.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.41496 -1.37185 -1.32482 -1.19244 -0.99742 Alpha occ. eigenvalues -- -0.81427 -0.73760 -0.66371 -0.62661 -0.56041 Alpha occ. eigenvalues -- -0.54610 -0.53140 -0.52965 -0.52231 -0.49277 Alpha occ. eigenvalues -- -0.48613 -0.47064 -0.44996 -0.37433 Alpha virt. eigenvalues -- -0.04616 0.01707 0.04893 0.04958 0.07451 Alpha virt. eigenvalues -- 0.08034 0.08955 0.09921 0.11379 0.11576 Alpha virt. eigenvalues -- 0.13848 0.14575 0.16354 0.16520 0.17350 Alpha virt. eigenvalues -- 0.23057 0.23113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.089948 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.852687 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.089940 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.852691 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.074515 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844958 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.074531 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844949 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.115990 0.000000 0.000000 0.000000 10 N 0.000000 0.000000 0.000000 5.021905 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.115985 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 5.021902 Mulliken atomic charges: 1 1 C -0.089948 2 H 0.147313 3 C -0.089940 4 H 0.147309 5 C -0.074515 6 H 0.155042 7 C -0.074531 8 H 0.155051 9 C -0.115990 10 N -0.021905 11 C -0.115985 12 N -0.021902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057364 3 C 0.057370 5 C 0.080527 7 C 0.080521 9 C -0.115990 10 N -0.021905 11 C -0.115985 12 N -0.021902 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.035621 2 H 0.131787 3 C -0.035528 4 H 0.131776 5 C -0.092636 6 H 0.123833 7 C -0.092742 8 H 0.123860 9 C 0.046166 10 N -0.173511 11 C 0.046128 12 N -0.173510 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.096166 2 H 0.000000 3 C 0.096248 4 H 0.000000 5 C 0.031197 6 H 0.000000 7 C 0.031118 8 H 0.000000 9 C 0.046166 10 N -0.173511 11 C 0.046128 12 N -0.173510 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3735 Z= -0.0001 Tot= 0.3735 N-N= 1.606710818038D+02 E-N=-2.688278794562D+02 KE=-2.401691546198D+01 Exact polarizability: 143.090 0.001 48.236 1.181 -0.003 14.207 Approx polarizability: 100.868 0.001 38.066 -0.611 -0.003 10.193 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.6523 -0.9404 -0.0178 0.0037 0.0414 3.9094 Low frequencies --- 67.8348 87.6092 103.8205 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 -- 67.8341 87.6091 103.8204 Red. masses -- 2.3328 5.2038 6.3162 Frc consts -- 0.0063 0.0235 0.0401 IR Inten -- 1.4823 5.6851 4.8733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 0.00 0.00 0.09 -0.01 0.24 -0.05 2 1 -0.03 0.03 -0.38 -0.02 0.04 -0.15 -0.07 0.25 -0.25 3 6 0.00 -0.03 0.07 0.00 0.00 0.10 0.01 0.24 0.05 4 1 0.03 0.03 0.38 -0.02 -0.04 -0.14 0.07 0.25 0.25 5 6 -0.01 -0.06 0.19 0.02 -0.03 0.26 0.09 0.15 0.10 6 1 -0.02 -0.14 0.52 0.05 -0.08 0.55 0.20 0.16 0.29 7 6 0.01 -0.06 -0.19 0.02 0.03 0.25 -0.09 0.15 -0.10 8 1 0.02 -0.14 -0.53 0.05 0.08 0.54 -0.20 0.16 -0.29 9 6 0.02 0.01 -0.04 0.00 0.01 -0.02 -0.08 -0.06 -0.03 10 7 0.02 0.07 0.08 -0.02 -0.02 -0.31 -0.08 -0.32 0.04 11 6 -0.02 0.01 0.04 0.00 -0.01 -0.02 0.08 -0.06 0.03 12 7 -0.02 0.07 -0.08 -0.02 0.02 -0.31 0.08 -0.32 -0.04 4 5 6 A A A Frequencies -- 225.6090 232.5149 277.6205 Red. masses -- 6.4853 3.9482 6.3337 Frc consts -- 0.1945 0.1258 0.2876 IR Inten -- 0.1007 0.6514 0.1267 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.18 -0.02 0.01 -0.02 0.22 -0.02 -0.03 -0.15 2 1 0.32 0.28 -0.08 0.10 -0.04 0.57 0.04 0.05 -0.40 3 6 0.11 -0.18 -0.02 -0.01 -0.02 -0.22 0.02 -0.03 0.15 4 1 0.32 -0.28 -0.08 -0.10 -0.04 -0.57 -0.04 0.05 0.40 5 6 -0.04 0.29 0.03 -0.07 0.06 0.13 -0.21 0.09 -0.07 6 1 -0.07 0.25 0.07 -0.11 0.09 -0.11 -0.31 0.00 0.13 7 6 -0.04 -0.29 0.03 0.07 0.05 -0.13 0.21 0.09 0.07 8 1 -0.07 -0.25 0.07 0.11 0.09 0.11 0.31 0.00 -0.13 9 6 -0.04 -0.17 0.02 0.08 0.04 -0.10 0.22 0.12 0.06 10 7 -0.05 0.27 -0.02 0.10 -0.07 0.15 0.22 -0.15 -0.08 11 6 -0.04 0.17 0.02 -0.08 0.04 0.10 -0.22 0.12 -0.06 12 7 -0.05 -0.27 -0.02 -0.10 -0.07 -0.15 -0.22 -0.15 0.08 7 8 9 A A A Frequencies -- 493.6647 563.6876 566.8873 Red. masses -- 4.2304 5.1277 5.5334 Frc consts -- 0.6074 0.9599 1.0477 IR Inten -- 0.1600 0.3602 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.09 0.13 -0.24 0.00 0.02 -0.03 0.17 2 1 -0.06 0.11 -0.25 -0.04 -0.30 0.01 0.05 -0.03 0.22 3 6 -0.04 -0.05 0.09 0.13 0.24 0.00 -0.02 -0.03 -0.17 4 1 -0.06 -0.11 -0.25 -0.04 0.30 0.01 -0.05 -0.02 -0.22 5 6 0.01 0.01 0.05 -0.01 -0.14 0.01 0.02 -0.02 0.13 6 1 0.13 -0.04 0.51 -0.36 -0.30 0.10 0.02 -0.10 0.49 7 6 0.01 -0.01 0.05 -0.01 0.15 0.01 -0.02 -0.02 -0.13 8 1 0.13 0.04 0.51 -0.36 0.30 0.10 -0.02 -0.09 -0.49 9 6 0.00 0.00 -0.33 -0.03 -0.27 -0.05 -0.01 0.10 0.35 10 7 0.03 0.00 0.15 -0.04 0.11 0.02 -0.04 -0.04 -0.13 11 6 0.00 0.00 -0.33 -0.04 0.27 -0.05 0.01 0.10 -0.35 12 7 0.03 0.00 0.15 -0.04 -0.11 0.02 0.04 -0.04 0.13 10 11 12 A A A Frequencies -- 597.4329 737.9692 896.9824 Red. masses -- 8.6115 6.4581 1.9204 Frc consts -- 1.8109 2.0722 0.9104 IR Inten -- 1.8305 1.9834 5.3846 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.15 -0.04 0.32 -0.12 -0.03 0.03 -0.03 0.12 2 1 -0.01 -0.16 -0.07 0.48 -0.07 0.13 -0.04 0.08 -0.62 3 6 -0.06 -0.14 0.04 0.32 0.12 -0.03 0.03 0.03 0.12 4 1 0.01 -0.16 0.07 0.48 0.07 0.13 -0.04 -0.08 -0.62 5 6 0.07 -0.11 -0.05 -0.03 0.07 0.05 0.00 0.02 -0.14 6 1 -0.27 -0.22 -0.10 -0.07 0.04 0.01 0.00 -0.06 0.26 7 6 -0.07 -0.10 0.05 -0.03 -0.07 0.05 0.00 -0.02 -0.14 8 1 0.27 -0.22 0.10 -0.07 -0.04 0.01 0.00 0.06 0.26 9 6 -0.14 0.46 -0.13 -0.14 0.25 -0.07 -0.01 0.02 0.07 10 7 -0.14 -0.15 0.05 -0.16 -0.06 0.03 -0.02 0.00 -0.02 11 6 0.14 0.46 0.13 -0.14 -0.25 -0.07 -0.01 -0.02 0.07 12 7 0.14 -0.15 -0.05 -0.16 0.06 0.03 -0.02 0.00 -0.02 13 14 15 A A A Frequencies -- 947.5317 957.6156 995.9176 Red. masses -- 1.5784 1.1734 1.5475 Frc consts -- 0.8349 0.6340 0.9043 IR Inten -- 0.9313 102.3344 1.2755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.05 0.00 0.01 -0.03 -0.02 0.03 -0.15 2 1 0.04 -0.01 0.10 0.03 -0.07 0.42 -0.02 -0.13 0.66 3 6 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.02 0.03 0.15 4 1 -0.04 -0.01 -0.10 0.03 0.07 0.42 0.02 -0.13 -0.66 5 6 -0.01 0.03 -0.14 -0.01 0.01 -0.08 0.01 -0.02 0.03 6 1 0.02 -0.13 0.67 0.04 -0.10 0.55 0.00 -0.05 0.13 7 6 0.01 0.03 0.14 -0.01 -0.01 -0.08 -0.01 -0.02 -0.03 8 1 -0.02 -0.13 -0.67 0.04 0.10 0.55 0.00 -0.05 -0.13 9 6 -0.01 -0.01 -0.05 0.00 0.00 0.03 0.01 0.01 0.01 10 7 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 11 6 0.01 -0.01 0.05 0.00 0.00 0.03 -0.01 0.01 -0.01 12 7 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 1106.3739 1175.1906 1237.3316 Red. masses -- 2.6440 1.9341 1.1880 Frc consts -- 1.9068 1.5738 1.0717 IR Inten -- 0.6472 0.8678 0.0398 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.11 -0.06 0.01 0.04 0.00 0.02 -0.02 -0.01 2 1 0.60 0.12 0.06 0.04 0.04 0.01 0.38 0.14 0.01 3 6 -0.08 -0.11 0.06 0.01 -0.04 0.00 -0.02 -0.02 0.01 4 1 -0.60 0.12 -0.06 0.04 -0.04 0.01 -0.38 0.14 -0.01 5 6 -0.11 0.13 0.04 0.12 -0.08 -0.02 0.05 -0.03 -0.01 6 1 -0.20 0.09 -0.01 0.66 0.16 -0.02 0.54 0.18 0.02 7 6 0.11 0.13 -0.04 0.12 0.08 -0.02 -0.05 -0.03 0.01 8 1 0.20 0.09 0.01 0.66 -0.16 -0.02 -0.54 0.18 -0.02 9 6 -0.07 -0.05 0.01 -0.06 -0.05 0.01 0.02 0.03 -0.01 10 7 -0.10 0.01 0.00 -0.11 0.01 0.00 0.04 0.00 0.00 11 6 0.07 -0.05 -0.01 -0.06 0.05 0.01 -0.02 0.03 0.01 12 7 0.10 0.01 0.00 -0.11 -0.01 0.00 -0.04 0.00 0.00 19 20 21 A A A Frequencies -- 1287.0554 1320.4178 1332.7611 Red. masses -- 1.1963 1.9669 1.3629 Frc consts -- 1.1675 2.0205 1.4264 IR Inten -- 0.6064 4.1615 0.5248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 0.03 0.12 0.00 0.00 0.06 0.01 2 1 0.58 0.30 0.01 -0.36 -0.07 0.03 0.43 0.25 0.01 3 6 -0.04 -0.03 0.01 0.03 -0.12 0.00 0.00 0.06 -0.01 4 1 0.58 -0.30 0.01 -0.36 0.07 0.03 -0.43 0.25 -0.01 5 6 0.02 -0.07 -0.01 0.15 -0.01 -0.01 0.09 -0.05 -0.01 6 1 -0.20 -0.16 -0.02 -0.50 -0.27 -0.02 -0.42 -0.25 -0.03 7 6 0.02 0.07 -0.02 0.15 0.01 -0.01 -0.09 -0.05 0.01 8 1 -0.20 0.16 -0.02 -0.50 0.27 -0.02 0.42 -0.25 0.03 9 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.02 -0.01 0.00 10 7 -0.01 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 11 6 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.00 12 7 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 22 23 24 A A A Frequencies -- 1409.5880 1852.4833 1872.2355 Red. masses -- 6.0838 9.2021 10.6143 Frc consts -- 7.1221 18.6057 21.9211 IR Inten -- 2.5892 2.1177 0.1018 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.08 -0.03 0.26 0.33 0.04 0.41 0.29 0.03 2 1 -0.33 -0.38 -0.02 -0.29 0.06 0.04 -0.02 0.15 0.05 3 6 -0.36 -0.08 0.03 0.25 -0.32 0.04 -0.41 0.29 -0.03 4 1 0.33 -0.38 0.02 -0.29 -0.06 0.04 0.03 0.15 -0.05 5 6 0.23 0.14 0.01 -0.32 -0.30 -0.04 -0.31 -0.29 -0.04 6 1 -0.14 -0.02 0.02 0.16 -0.11 -0.03 0.16 -0.11 -0.02 7 6 -0.23 0.14 -0.01 -0.32 0.30 -0.04 0.31 -0.29 0.04 8 1 0.14 -0.02 -0.02 0.16 0.11 -0.03 -0.16 -0.11 0.02 9 6 0.05 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 7 0.11 0.01 -0.01 0.07 0.01 0.00 -0.05 0.00 0.00 11 6 -0.04 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 7 -0.11 0.01 0.01 0.07 -0.01 0.00 0.05 0.00 0.00 25 26 27 A A A Frequencies -- 2551.9822 2552.1478 3134.3750 Red. masses -- 12.6014 12.5936 1.0746 Frc consts -- 48.3533 48.3292 6.2204 IR Inten -- 13.5303 3.1723 2.6877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.04 0.01 2 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.23 -0.50 -0.10 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.04 0.01 4 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.23 0.51 -0.10 5 6 -0.13 0.00 0.01 0.05 0.00 0.00 0.01 -0.03 -0.01 6 1 -0.04 -0.04 -0.01 0.02 0.02 0.00 -0.16 0.38 0.08 7 6 -0.05 0.00 0.00 -0.13 0.00 0.01 0.01 0.03 -0.01 8 1 -0.01 0.01 0.00 -0.04 0.04 -0.01 -0.16 -0.38 0.08 9 6 0.30 0.00 -0.02 0.75 0.01 -0.04 0.00 0.00 0.00 10 7 -0.21 0.00 0.01 -0.53 -0.01 0.03 0.00 0.00 0.00 11 6 0.75 -0.01 -0.04 -0.30 0.00 0.02 0.00 0.00 0.00 12 7 -0.53 0.01 0.03 0.21 0.00 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3140.8131 3154.8425 3159.7805 Red. masses -- 1.0773 1.0796 1.0810 Frc consts -- 6.2613 6.3311 6.3591 IR Inten -- 0.0897 7.6301 142.5450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 -0.02 0.03 0.01 0.02 -0.04 -0.01 2 1 0.20 -0.43 -0.09 0.17 -0.38 -0.08 -0.21 0.46 0.09 3 6 0.01 0.04 -0.01 -0.02 -0.03 0.01 -0.02 -0.04 0.01 4 1 -0.20 -0.43 0.09 0.17 0.38 -0.08 0.21 0.46 -0.09 5 6 0.01 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 6 1 -0.20 0.47 0.10 0.21 -0.51 -0.11 -0.18 0.44 0.09 7 6 -0.01 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.03 0.01 8 1 0.20 0.46 -0.10 0.21 0.51 -0.11 0.18 0.44 -0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 104.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 109.819212638.061832742.47925 X 1.00000 0.00000 0.00018 Y 0.00000 1.00000 -0.00003 Z -0.00018 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78869 0.03283 0.03158 Rotational constants (GHZ): 16.43375 0.68412 0.65807 Zero-point vibrational energy 227530.2 (Joules/Mol) 54.38102 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 97.60 126.05 149.37 324.60 334.54 (Kelvin) 399.43 710.27 811.02 815.62 859.57 1061.77 1290.56 1363.29 1377.79 1432.90 1591.82 1690.84 1780.24 1851.78 1899.78 1917.54 2028.08 2665.31 2693.73 3671.73 3671.97 4509.66 4518.92 4539.11 4546.21 Zero-point correction= 0.086662 (Hartree/Particle) Thermal correction to Energy= 0.094388 Thermal correction to Enthalpy= 0.095332 Thermal correction to Gibbs Free Energy= 0.053637 Sum of electronic and zero-point Energies= 0.227962 Sum of electronic and thermal Energies= 0.235689 Sum of electronic and thermal Enthalpies= 0.236633 Sum of electronic and thermal Free Energies= 0.194937 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.229 25.415 87.756 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.836 Rotational 0.889 2.981 28.165 Vibrational 57.452 19.454 19.755 Vibration 1 0.598 1.970 4.215 Vibration 2 0.601 1.958 3.713 Vibration 3 0.605 1.946 3.381 Vibration 4 0.650 1.802 1.914 Vibration 5 0.653 1.791 1.859 Vibration 6 0.679 1.715 1.548 Vibration 7 0.849 1.264 0.674 Vibration 8 0.919 1.110 0.517 Vibration 9 0.923 1.103 0.510 Vibration 10 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.213283D-24 -24.671044 -56.807178 Total V=0 0.155050D+16 15.190471 34.977353 Vib (Bot) 0.160257D-37 -37.795183 -87.026626 Vib (Bot) 1 0.304128D+01 0.483057 1.112279 Vib (Bot) 2 0.234781D+01 0.370663 0.853483 Vib (Bot) 3 0.197527D+01 0.295626 0.680705 Vib (Bot) 4 0.874671D+00 -0.058155 -0.133908 Vib (Bot) 5 0.846143D+00 -0.072556 -0.167067 Vib (Bot) 6 0.693401D+00 -0.159015 -0.366147 Vib (Bot) 7 0.334792D+00 -0.475225 -1.094246 Vib (Bot) 8 0.274733D+00 -0.561089 -1.291954 Vib (Bot) 9 0.272326D+00 -0.564910 -1.300754 Vib (Bot) 10 0.250595D+00 -0.601027 -1.383916 Vib (V=0) 0.116502D+03 2.066332 4.757905 Vib (V=0) 1 0.358211D+01 0.554139 1.275951 Vib (V=0) 2 0.290046D+01 0.462467 1.064870 Vib (V=0) 3 0.253757D+01 0.404418 0.931207 Vib (V=0) 4 0.150750D+01 0.178256 0.410450 Vib (V=0) 5 0.148283D+01 0.171092 0.393953 Vib (V=0) 6 0.135487D+01 0.131898 0.303707 Vib (V=0) 7 0.110174D+01 0.042077 0.096887 Vib (V=0) 8 0.107051D+01 0.029590 0.068133 Vib (V=0) 9 0.106935D+01 0.029121 0.067053 Vib (V=0) 10 0.105928D+01 0.025012 0.057593 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417100D+08 7.620240 17.546250 Rotational 0.319080D+06 5.503900 12.673197 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011746 0.000086949 -0.000019474 2 1 0.000008313 -0.000009706 0.000007916 3 6 -0.000031925 -0.000039817 0.000013708 4 1 0.000000158 0.000018337 0.000001958 5 6 -0.000028488 0.000019296 -0.000016814 6 1 0.000003582 -0.000008835 0.000019756 7 6 0.000032495 0.000029334 -0.000024725 8 1 -0.000018124 0.000016850 0.000008551 9 6 0.000021184 -0.000039972 -0.000000031 10 7 0.000005394 -0.000017049 0.000000795 11 6 0.000013576 -0.000046738 0.000008058 12 7 0.000005582 -0.000008649 0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086949 RMS 0.000024440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062529 RMS 0.000023028 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 --- 0.00039 0.00100 0.01931 0.02087 0.02814 Eigenvalues --- 0.02864 0.05371 0.05481 0.07316 0.10526 Eigenvalues --- 0.11393 0.11579 0.12079 0.12224 0.12393 Eigenvalues --- 0.15477 0.15982 0.16401 0.20798 0.35673 Eigenvalues --- 0.35724 0.35758 0.35860 0.51847 0.56534 Eigenvalues --- 0.57808 0.82888 0.84994 1.47590 1.47605 Angle between quadratic step and forces= 72.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050567 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08981 0.00000 0.00000 -0.00003 -0.00003 2.08978 R2 2.73526 0.00003 0.00000 0.00012 0.00012 2.73539 R3 2.54019 -0.00004 0.00000 -0.00004 -0.00004 2.54015 R4 2.08985 -0.00001 0.00000 -0.00007 -0.00007 2.08978 R5 2.54009 0.00004 0.00000 0.00006 0.00006 2.54015 R6 2.08848 -0.00001 0.00000 -0.00001 -0.00001 2.08847 R7 2.67900 -0.00006 0.00000 -0.00010 -0.00010 2.67890 R8 2.08848 0.00000 0.00000 -0.00001 -0.00001 2.08847 R9 2.67883 0.00006 0.00000 0.00007 0.00007 2.67890 R10 2.19991 0.00002 0.00000 0.00001 0.00001 2.19992 R11 2.19992 -0.00001 0.00000 0.00000 0.00000 2.19992 A1 2.00626 0.00000 0.00000 -0.00008 -0.00008 2.00618 A2 2.10492 0.00003 0.00000 0.00016 0.00016 2.10509 A3 2.17192 -0.00003 0.00000 -0.00008 -0.00008 2.17184 A4 2.00621 0.00001 0.00000 -0.00003 -0.00003 2.00618 A5 2.17201 -0.00004 0.00000 -0.00017 -0.00017 2.17184 A6 2.10488 0.00003 0.00000 0.00020 0.00020 2.10509 A7 2.13865 -0.00001 0.00000 -0.00009 -0.00009 2.13856 A8 2.13973 0.00000 0.00000 -0.00001 -0.00001 2.13972 A9 2.00477 0.00002 0.00000 0.00010 0.00010 2.00487 A10 2.13881 -0.00004 0.00000 -0.00025 -0.00025 2.13856 A11 2.13960 0.00003 0.00000 0.00012 0.00012 2.13972 A12 2.00474 0.00001 0.00000 0.00013 0.00013 2.00487 A13 3.15128 0.00000 0.00000 -0.00002 -0.00002 3.15126 A14 3.15877 0.00000 0.00000 0.00001 0.00001 3.15878 A15 2.91923 0.00000 0.00000 -0.00106 -0.00106 2.91817 A16 3.14149 0.00000 0.00000 -0.00006 -0.00006 3.14144 D1 0.34183 0.00000 0.00000 -0.00052 -0.00052 0.34131 D2 -2.78617 0.00000 0.00000 -0.00051 -0.00051 -2.78668 D3 -2.78596 -0.00001 0.00000 -0.00072 -0.00072 -2.78668 D4 0.36923 -0.00001 0.00000 -0.00071 -0.00071 0.36852 D5 -3.12350 -0.00002 0.00000 -0.00043 -0.00043 -3.12393 D6 0.00850 0.00001 0.00000 0.00000 0.00000 0.00849 D7 0.00355 -0.00001 0.00000 -0.00022 -0.00022 0.00333 D8 3.13555 0.00001 0.00000 0.00020 0.00020 3.13575 D9 0.00321 0.00000 0.00000 0.00012 0.00012 0.00333 D10 3.13581 0.00000 0.00000 -0.00006 -0.00006 3.13575 D11 -3.12406 0.00000 0.00000 0.00013 0.00013 -3.12393 D12 0.00854 0.00000 0.00000 -0.00005 -0.00005 0.00849 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001147 0.001800 YES RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-3.945278D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1059 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4474 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3442 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1059 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3442 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1052 -DE/DX = 0.0 ! ! R7 R(5,11) 1.4177 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.1052 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4176 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.1641 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1641 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.95 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.6033 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.442 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.9472 -DE/DX = 0.0 ! ! A5 A(1,3,7) 124.4472 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.601 -DE/DX = 0.0 ! ! A7 A(1,5,6) 122.5357 -DE/DX = 0.0 ! ! A8 A(1,5,11) 122.5973 -DE/DX = 0.0 ! ! A9 A(6,5,11) 114.865 -DE/DX = 0.0 ! ! A10 A(3,7,8) 122.545 -DE/DX = 0.0 ! ! A11 A(3,7,9) 122.5901 -DE/DX = 0.0 ! ! A12 A(8,7,9) 114.8631 -DE/DX = 0.0 ! ! A13 L(7,9,10,12,-1) 180.5548 -DE/DX = 0.0 ! ! A14 L(5,11,12,2,-1) 180.9839 -DE/DX = 0.0 ! ! A15 L(7,9,10,12,-2) 167.2594 -DE/DX = 0.0 ! ! A16 L(5,11,12,2,-2) 179.9943 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 19.5856 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -159.6356 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -159.6236 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 21.1552 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -178.9635 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 0.4867 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 0.2035 -DE/DX = 0.0 ! ! D8 D(3,1,5,11) 179.6537 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) 0.1841 -DE/DX = 0.0 ! ! D10 D(1,3,7,9) 179.6687 -DE/DX = 0.0 ! ! D11 D(4,3,7,8) -178.9955 -DE/DX = 0.0 ! ! D12 D(4,3,7,9) 0.4891 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-263|Freq|RAM1|ZDO|C6H4N2|JL5810|12-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Cis-butadiene CN AM1 optimisation frequency||0,1|C,-1.280583539,2.3425707249,-0.194002 2132|H,-2.217871678,2.475210579,0.3777218095|C,-0.7736637131,0.9872679 149,-0.2295409997|H,-1.5178394769,0.2045311311,0.0082492653|C,-0.69938 71234,3.3879683607,-0.8074019618|H,0.2277552267,3.2886994682,-1.400672 5696|C,0.4993937353,0.6587499026,-0.509120827|H,1.2727426557,1.4152539 601,-0.7350520156|C,0.9554535379,-0.6833491937,-0.5263860548|N,1.34825 62964,-1.7790526031,-0.5455862433|C,-1.2344006097,4.6996589122,-0.7525 27834|N,-1.6585011318,5.7832791231,-0.7186591059||Version=EM64W-G09Rev C.01|State=1-A|HF=0.1413007|RMSD=1.025e-009|RMSF=2.444e-005|ZeroPoint= 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 14:23:47 2013.