Entering Link 1 = C:\G03W\l1.exe PID= 6084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Mar-2011 ****************************************** %chk=Molecule_1_opt.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------- # opt=loose b3lyp/3-21g geom=connectivity ----------------------------------------- 1/7=-1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- Molecule 1 Optimisation ----------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0 0. 0. 1.23853 C 0 X1 0. -1.23853 N 0 X2 Y1 -2.45087 N 0 X3 Y2 Z1 N 0 X4 Y3 Z2 Variables: X1 0. X2 0. X3 0. X4 0. Y1 0. Y2 0. Y3 0. Z1 2.45087 Z2 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.2123 estimate D2E/DX2 ! ! R2 R(1,5) 1.2385 estimate D2E/DX2 ! ! R3 R(2,3) 1.2123 estimate D2E/DX2 ! ! R4 R(2,5) 1.2385 estimate D2E/DX2 ! ! A1 L(4,1,5,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(3,2,5,-1,-1) 180.0 estimate D2E/DX2 ! ! A3 L(1,5,2,-1,-1) 180.0 estimate D2E/DX2 ! ! A4 L(4,1,5,-2,-2) 180.0 estimate D2E/DX2 ! ! A5 L(3,2,5,-2,-2) 180.0 estimate D2E/DX2 ! ! A6 L(1,5,2,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.238534 2 6 0 0.000000 0.000000 -1.238534 3 7 0 0.000000 0.000000 -2.450869 4 7 0 0.000000 0.000000 2.450869 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477068 0.000000 3 N 3.689403 1.212335 0.000000 4 N 1.212335 3.689403 4.901738 0.000000 5 N 1.238534 1.238534 2.450869 2.450869 0.000000 Stoichiometry C2N3(1-) Framework group D*H[O(N),C*(NC.CN)] Deg. of freedom 2 Full point group D*H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.238534 2 6 0 0.000000 0.000000 -1.238534 3 7 0 0.000000 0.000000 -2.450869 4 7 0 0.000000 0.000000 2.450869 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.4647660 2.4647660 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 12 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 75 primitive gaussians, 45 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 118.7438687822 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.08D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 13 0 4 4 0 12 6 6 NBsUse= 45 1.00D-06 NBFU= 13 0 4 4 0 12 6 6 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.96D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) The electronic state of the initial guess is 1-SGG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2260749. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -239.124884176 A.U. after 11 cycles Convg = 0.7843D-08 -V/T = 2.0075 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.07547 -14.01268 -14.01211 -9.99418 -9.99316 Alpha occ. eigenvalues -- -0.76894 -0.68613 -0.65967 -0.51939 -0.23720 Alpha occ. eigenvalues -- -0.23720 -0.13880 -0.13424 -0.12656 -0.12656 Alpha occ. eigenvalues -- -0.01435 -0.01435 Alpha virt. eigenvalues -- 0.24274 0.24274 0.36888 0.38911 0.38911 Alpha virt. eigenvalues -- 0.47949 0.69434 0.86751 0.86751 0.87286 Alpha virt. eigenvalues -- 0.93258 0.96579 0.96579 1.19326 1.27745 Alpha virt. eigenvalues -- 1.32406 1.32406 1.38368 1.39017 1.39017 Alpha virt. eigenvalues -- 1.39590 1.47082 1.56765 1.56765 2.44780 Alpha virt. eigenvalues -- 2.67093 3.24613 3.34944 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.430840 -0.020614 -0.000003 0.770626 0.298128 2 C -0.020614 4.430840 0.770626 -0.000003 0.298128 3 N -0.000003 0.770626 6.866086 -0.000001 -0.062280 4 N 0.770626 -0.000003 -0.000001 6.866086 -0.062280 5 N 0.298128 0.298128 -0.062280 -0.062280 7.421492 Mulliken atomic charges: 1 1 C 0.521022 2 C 0.521022 3 N -0.574428 4 N -0.574428 5 N -0.893188 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.521022 2 C 0.521022 3 N -0.574428 4 N -0.574428 5 N -0.893188 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 453.9609 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0423 YY= -28.0423 ZZ= -62.1693 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.3757 YY= 11.3757 ZZ= -22.7513 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.0733 YYYY= -24.0733 ZZZZ= -814.0693 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.0244 XXZZ= -97.0801 YYZZ= -97.0801 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.187438687822D+02 E-N=-8.031554051031D+02 KE= 2.373523409335D+02 Symmetry AG KE= 1.318972581881D+02 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.706377279893D+00 Symmetry B3G KE= 2.706377279893D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 8.783671313514D+01 Symmetry B2U KE= 6.102807525259D+00 Symmetry B3U KE= 6.102807525259D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.068095577 2 6 0.000000000 0.000000000 -0.068095577 3 7 0.000000000 0.000000000 0.031423108 4 7 0.000000000 0.000000000 -0.031423108 5 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.068095577 RMS 0.027384714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036672469 RMS 0.021597600 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.98862 R2 0.00000 0.87621 R3 0.00000 0.00000 0.98862 R4 0.00000 0.00000 0.00000 0.87621 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.87621 0.87621 0.98862 0.98862 RFO step: Lambda=-5.03961487D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01913916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29098 -0.03142 0.00000 -0.03162 -0.03162 2.25936 R2 2.34049 0.03667 0.00000 0.04161 0.04161 2.38210 R3 2.29098 -0.03142 0.00000 -0.03162 -0.03162 2.25936 R4 2.34049 0.03667 0.00000 0.04161 0.04161 2.38210 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.036672 0.002500 NO RMS Force 0.021598 0.001667 NO Maximum Displacement 0.041614 0.010000 NO RMS Displacement 0.019139 0.006667 NO Predicted change in Energy=-2.533574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.260555 2 6 0 0.000000 0.000000 -1.260555 3 7 0 0.000000 0.000000 -2.456156 4 7 0 0.000000 0.000000 2.456156 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.521110 0.000000 3 N 3.716711 1.195600 0.000000 4 N 1.195600 3.716711 4.912311 0.000000 5 N 1.260555 1.260555 2.456156 2.456156 0.000000 Stoichiometry C2N3(1-) Framework group D*H[O(N),C*(NC.CN)] Deg. of freedom 2 Full point group D*H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.260555 2 6 0 0.000000 0.000000 -1.260555 3 7 0 0.000000 0.000000 -2.456156 4 7 0 0.000000 0.000000 2.456156 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.4403988 2.4403988 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 12 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 75 primitive gaussians, 45 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 118.3502859491 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.08D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 13 0 4 4 0 12 6 6 NBsUse= 45 1.00D-06 NBFU= 13 0 4 4 0 12 6 6 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.96D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2260749. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -239.127640170 A.U. after 11 cycles Convg = 0.8254D-08 -V/T = 2.0076 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.006821914 2 6 0.000000000 0.000000000 -0.006821914 3 7 0.000000000 0.000000000 0.003410291 4 7 0.000000000 0.000000000 -0.003410291 5 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006821914 RMS 0.002784926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003411622 RMS 0.002157279 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.09D+00 RLast= 7.39D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.96645 R2 0.02222 0.85462 R3 -0.02217 0.02222 0.96645 R4 0.02222 -0.02159 0.02222 0.85462 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.81747 0.87621 0.95985 0.98862 RFO step: Lambda=-3.49717636D-07. Quartic linear search produced a step of 0.11229. Iteration 1 RMS(Cart)= 0.00197914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25936 -0.00341 -0.00355 -0.00033 -0.00388 2.25548 R2 2.38210 0.00341 0.00467 -0.00028 0.00440 2.38650 R3 2.25936 -0.00341 -0.00355 -0.00033 -0.00388 2.25548 R4 2.38210 0.00341 0.00467 -0.00028 0.00440 2.38650 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003412 0.002500 NO RMS Force 0.002157 0.001667 NO Maximum Displacement 0.004395 0.010000 YES RMS Displacement 0.001979 0.006667 YES Predicted change in Energy=-2.766068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.262881 2 6 0 0.000000 0.000000 -1.262881 3 7 0 0.000000 0.000000 -2.456428 4 7 0 0.000000 0.000000 2.456428 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.525762 0.000000 3 N 3.719309 1.193547 0.000000 4 N 1.193547 3.719309 4.912856 0.000000 5 N 1.262881 1.262881 2.456428 2.456428 0.000000 Stoichiometry C2N3(1-) Framework group D*H[O(N),C*(NC.CN)] Deg. of freedom 2 Full point group D*H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.262881 2 6 0 0.000000 0.000000 -1.262881 3 7 0 0.000000 0.000000 -2.456428 4 7 0 0.000000 0.000000 2.456428 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.4382990 2.4382990 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 12 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 75 primitive gaussians, 45 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 118.3241081786 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.08D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 13 0 4 4 0 12 6 6 NBsUse= 45 1.00D-06 NBFU= 13 0 4 4 0 12 6 6 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2260749. SCF Done: E(RB+HF-LYP) = -239.127668040 A.U. after 8 cycles Convg = 0.2462D-08 -V/T = 2.0076 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000116953 2 6 0.000000000 0.000000000 0.000116953 3 7 0.000000000 0.000000000 -0.000298722 4 7 0.000000000 0.000000000 0.000298722 5 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298722 RMS 0.000117140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298722 RMS 0.000156381 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.01D+00 RLast= 8.29D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.99783 R2 0.02264 0.82550 R3 0.00921 0.02264 0.99783 R4 0.02264 -0.05071 0.02264 0.82550 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.76628 0.87621 0.98862 1.01556 RFO step: Lambda=-2.41481958D-07. Quartic linear search produced a step of -0.01260. Iteration 1 RMS(Cart)= 0.00024583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25548 0.00030 0.00005 0.00024 0.00029 2.25576 R2 2.38650 0.00018 -0.00006 0.00027 0.00022 2.38672 R3 2.25548 0.00030 0.00005 0.00024 0.00029 2.25576 R4 2.38650 0.00018 -0.00006 0.00027 0.00022 2.38672 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000299 0.002500 YES RMS Force 0.000156 0.001667 YES Maximum Displacement 0.000505 0.010000 YES RMS Displacement 0.000246 0.006667 YES Predicted change in Energy=-1.252813D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1935 -DE/DX = 0.0003 ! ! R2 R(1,5) 1.2629 -DE/DX = 0.0002 ! ! R3 R(2,3) 1.1935 -DE/DX = 0.0003 ! ! R4 R(2,5) 1.2629 -DE/DX = 0.0002 ! ! A1 L(4,1,5,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(3,2,5,-1,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(1,5,2,-1,-1) 180.0 -DE/DX = 0.0 ! ! A4 L(4,1,5,-2,-2) 180.0 -DE/DX = 0.0 ! ! A5 L(3,2,5,-2,-2) 180.0 -DE/DX = 0.0 ! ! A6 L(1,5,2,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.262881 2 6 0 0.000000 0.000000 -1.262881 3 7 0 0.000000 0.000000 -2.456428 4 7 0 0.000000 0.000000 2.456428 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.525762 0.000000 3 N 3.719309 1.193547 0.000000 4 N 1.193547 3.719309 4.912856 0.000000 5 N 1.262881 1.262881 2.456428 2.456428 0.000000 Stoichiometry C2N3(1-) Framework group D*H[O(N),C*(NC.CN)] Deg. of freedom 2 Full point group D*H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.262881 2 6 0 0.000000 0.000000 -1.262881 3 7 0 0.000000 0.000000 -2.456428 4 7 0 0.000000 0.000000 2.456428 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.4382990 2.4382990 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.07211 -14.01239 -14.01185 -9.99429 -9.99339 Alpha occ. eigenvalues -- -0.75518 -0.69527 -0.66684 -0.50433 -0.22912 Alpha occ. eigenvalues -- -0.22912 -0.13934 -0.13467 -0.13211 -0.13211 Alpha occ. eigenvalues -- -0.01628 -0.01628 Alpha virt. eigenvalues -- 0.24811 0.24811 0.35430 0.38703 0.38703 Alpha virt. eigenvalues -- 0.48072 0.71136 0.86326 0.87201 0.87201 Alpha virt. eigenvalues -- 0.91915 0.96164 0.96164 1.19143 1.28883 Alpha virt. eigenvalues -- 1.32405 1.32405 1.38248 1.38939 1.38939 Alpha virt. eigenvalues -- 1.40283 1.45489 1.56705 1.56705 2.43239 Alpha virt. eigenvalues -- 2.66878 3.23908 3.35792 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.399206 -0.016827 -0.000021 0.784336 0.314159 2 C -0.016827 4.399206 0.784336 -0.000021 0.314159 3 N -0.000021 0.784336 6.852226 -0.000001 -0.063439 4 N 0.784336 -0.000021 -0.000001 6.852226 -0.063439 5 N 0.314159 0.314159 -0.063439 -0.063439 7.390650 Mulliken atomic charges: 1 1 C 0.519147 2 C 0.519147 3 N -0.573102 4 N -0.573102 5 N -0.892091 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.519147 2 C 0.519147 3 N -0.573102 4 N -0.573102 5 N -0.892091 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 457.7362 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0273 YY= -28.0273 ZZ= -61.9323 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.3017 YY= 11.3017 ZZ= -22.6033 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.0364 YYYY= -24.0364 ZZZZ= -821.7061 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.0121 XXZZ= -97.5114 YYZZ= -97.5114 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.183241081786D+02 E-N=-8.023176503497D+02 KE= 2.373142595714D+02 Symmetry AG KE= 1.318879684011D+02 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.719613832744D+00 Symmetry B3G KE= 2.719613832744D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 8.779972193891D+01 Symmetry B2U KE= 6.093670782961D+00 Symmetry B3U KE= 6.093670782962D+00 Input z-matrix variables are not compatible with final structure. 1|1|UNPC-UNK|FOpt|RB3LYP|3-21G|C2N3(1-)|PCUSER|11-Mar-2011|0||# opt=lo ose b3lyp/3-21g geom=connectivity||Molecule 1 Optimisation||-1,1|C,0., 0.,1.2628811941|C,0.,0.,-1.2628811941|N,0.,0.,-2.4564280404|N,0.,0.,2. 4564280404|N,0.,0.,0.||Version=IA32W-G03RevE.01|State=1-SGG|HF=-239.12 7668|RMSD=2.462e-009|RMSF=1.171e-004|Thermal=0.|Dipole=0.,0.,0.|PG=D*H [O(N1),C*(N1C1.C1N1)]||@ ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 11 22:57:27 2011.