Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1660. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Feb-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_n2_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------ cg1417_n2_optf_pop ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.97544 0.37173 -0.12656 N 0.19309 0.41884 -0.26887 Add virtual bond connecting atoms N2 and N1 Dist= 2.23D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1781 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 7 0 -0.975435 0.371727 -0.126557 2 7 0 0.193087 0.418844 -0.268870 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 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 7 0 0.000000 0.000000 0.589049 2 7 0 0.000000 0.000000 -0.589049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 52.0068376 52.0068376 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.0097713194 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 8.53D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.511427262 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0129 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.46309 -14.46217 -1.08128 -0.57276 -0.44115 Alpha occ. eigenvalues -- -0.44115 -0.42401 Alpha virt. eigenvalues -- -0.05625 -0.05625 0.37254 0.60957 0.61800 Alpha virt. eigenvalues -- 0.61800 0.63808 0.70444 0.74033 0.74033 Alpha virt. eigenvalues -- 1.17687 1.47395 1.47395 1.49106 1.49106 Alpha virt. eigenvalues -- 1.89653 1.89653 2.33090 2.52004 2.52004 Alpha virt. eigenvalues -- 2.71125 3.26904 3.54060 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.46309 -14.46217 -1.08128 -0.57276 -0.44115 1 1 N 1S 0.70206 0.70209 -0.15558 -0.15491 0.00000 2 2S 0.02448 0.02402 0.34130 0.34769 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45076 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00110 -0.00155 -0.21479 0.19546 0.00000 6 3S 0.00189 0.00428 0.20692 0.52852 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.24759 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00041 -0.00106 -0.03634 0.05302 0.00000 10 4XX -0.00556 -0.00586 -0.01226 -0.00208 0.00000 11 4YY -0.00556 -0.00586 -0.01226 -0.00208 0.00000 12 4ZZ -0.00571 -0.00441 0.02048 -0.03234 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03679 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70206 -0.70209 -0.15558 0.15491 0.00000 17 2S 0.02448 -0.02402 0.34130 -0.34769 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45076 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00110 -0.00155 0.21479 0.19546 0.00000 21 3S 0.00189 -0.00428 0.20692 -0.52852 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.24759 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00041 -0.00106 0.03634 0.05302 0.00000 25 4XX -0.00556 0.00586 -0.01226 0.00208 0.00000 26 4YY -0.00556 0.00586 -0.01226 0.00208 0.00000 27 4ZZ -0.00571 0.00441 0.02048 0.03234 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03679 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.44115 -0.42401 -0.05625 -0.05625 0.37254 1 1 N 1S 0.00000 -0.06061 0.00000 0.00000 -0.10602 2 2S 0.00000 0.10611 0.00000 0.00000 0.24750 3 2PX 0.00000 0.00000 0.50819 0.00000 0.00000 4 2PY 0.45076 0.00000 0.00000 0.50819 0.00000 5 2PZ 0.00000 0.46149 0.00000 0.00000 -0.24601 6 3S 0.00000 0.32764 0.00000 0.00000 2.93950 7 3PX 0.00000 0.00000 0.51191 0.00000 0.00000 8 3PY 0.24759 0.00000 0.00000 0.51191 0.00000 9 3PZ 0.00000 0.20310 0.00000 0.00000 -2.14999 10 4XX 0.00000 0.00146 0.00000 0.00000 0.00486 11 4YY 0.00000 0.00146 0.00000 0.00000 0.00486 12 4ZZ 0.00000 -0.02832 0.00000 0.00000 0.02164 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01239 0.00000 0.00000 15 4YZ -0.03679 0.00000 0.00000 0.01239 0.00000 16 2 N 1S 0.00000 -0.06061 0.00000 0.00000 0.10602 17 2S 0.00000 0.10611 0.00000 0.00000 -0.24750 18 2PX 0.00000 0.00000 -0.50819 0.00000 0.00000 19 2PY 0.45076 0.00000 0.00000 -0.50819 0.00000 20 2PZ 0.00000 -0.46149 0.00000 0.00000 -0.24601 21 3S 0.00000 0.32764 0.00000 0.00000 -2.93950 22 3PX 0.00000 0.00000 -0.51191 0.00000 0.00000 23 3PY 0.24759 0.00000 0.00000 -0.51191 0.00000 24 3PZ 0.00000 -0.20310 0.00000 0.00000 -2.14999 25 4XX 0.00000 0.00146 0.00000 0.00000 -0.00486 26 4YY 0.00000 0.00146 0.00000 0.00000 -0.00486 27 4ZZ 0.00000 -0.02832 0.00000 0.00000 -0.02164 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01239 0.00000 0.00000 30 4YZ 0.03679 0.00000 0.00000 0.01239 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- 0.60957 0.61800 0.61800 0.63808 0.70444 1 1 N 1S 0.02462 0.00000 0.00000 0.01695 0.04180 2 2S 0.59290 0.00000 0.00000 -0.63999 0.16609 3 2PX 0.00000 0.65247 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.65247 0.00000 0.00000 5 2PZ -0.31675 0.00000 0.00000 -0.43628 0.73517 6 3S -0.52740 0.00000 0.00000 0.95793 -0.04980 7 3PX 0.00000 -0.63088 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.63088 0.00000 0.00000 9 3PZ 0.74918 0.00000 0.00000 0.54032 -0.69487 10 4XX 0.07078 0.00000 0.00000 -0.13733 0.00918 11 4YY 0.07078 0.00000 0.00000 -0.13733 0.00918 12 4ZZ 0.20430 0.00000 0.00000 -0.12804 0.27997 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.07783 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.07783 0.00000 0.00000 16 2 N 1S 0.02462 0.00000 0.00000 0.01695 -0.04180 17 2S 0.59290 0.00000 0.00000 -0.63999 -0.16609 18 2PX 0.00000 0.65247 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.65247 0.00000 0.00000 20 2PZ 0.31675 0.00000 0.00000 0.43628 0.73517 21 3S -0.52740 0.00000 0.00000 0.95793 0.04980 22 3PX 0.00000 -0.63088 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.63088 0.00000 0.00000 24 3PZ -0.74918 0.00000 0.00000 -0.54032 -0.69487 25 4XX 0.07078 0.00000 0.00000 -0.13733 -0.00918 26 4YY 0.07078 0.00000 0.00000 -0.13733 -0.00918 27 4ZZ 0.20430 0.00000 0.00000 -0.12804 -0.27997 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.07783 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.07783 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.74033 0.74033 1.17687 1.47395 1.47395 1 1 N 1S 0.00000 0.00000 -0.03431 0.00000 0.00000 2 2S 0.00000 0.00000 -1.25505 0.00000 0.00000 3 2PX -0.67879 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.67879 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.23653 0.00000 0.00000 6 3S 0.00000 0.00000 5.97524 0.00000 0.00000 7 3PX 1.16745 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.16745 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.79442 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.21309 0.00000 0.57411 11 4YY 0.00000 0.00000 -0.21309 0.00000 -0.57411 12 4ZZ 0.00000 0.00000 -0.07612 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.66293 0.00000 14 4XZ -0.02730 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02730 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.03431 0.00000 0.00000 17 2S 0.00000 0.00000 1.25505 0.00000 0.00000 18 2PX 0.67879 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.67879 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.23653 0.00000 0.00000 21 3S 0.00000 0.00000 -5.97524 0.00000 0.00000 22 3PX -1.16745 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -1.16745 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.79442 0.00000 0.00000 25 4XX 0.00000 0.00000 0.21309 0.00000 0.57411 26 4YY 0.00000 0.00000 0.21309 0.00000 -0.57411 27 4ZZ 0.00000 0.00000 0.07612 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.66293 0.00000 29 4XZ -0.02730 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.02730 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.49106 1.49106 1.89653 1.89653 2.33090 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.08989 2 2S 0.00000 0.00000 0.00000 0.00000 0.35525 3 2PX 0.22346 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.22346 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.36446 6 3S 0.00000 0.00000 0.00000 0.00000 -0.46322 7 3PX -0.03470 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.03470 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.50203 10 4XX 0.00000 0.00000 0.00000 0.65946 0.60125 11 4YY 0.00000 0.00000 0.00000 -0.65946 0.60125 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56897 13 4XY 0.00000 0.00000 0.76148 0.00000 0.00000 14 4XZ 0.60157 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.60157 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.08989 17 2S 0.00000 0.00000 0.00000 0.00000 0.35525 18 2PX 0.22346 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.22346 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36446 21 3S 0.00000 0.00000 0.00000 0.00000 -0.46322 22 3PX -0.03470 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.03470 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50203 25 4XX 0.00000 0.00000 0.00000 -0.65946 0.60125 26 4YY 0.00000 0.00000 0.00000 0.65946 0.60125 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56897 28 4XY 0.00000 0.00000 -0.76148 0.00000 0.00000 29 4XZ -0.60157 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.60157 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.52004 2.52004 2.71125 3.26904 3.54060 1 1 N 1S 0.00000 0.00000 -0.02488 -0.26687 -0.33636 2 2S 0.00000 0.00000 0.14062 1.19267 0.65094 3 2PX -0.14489 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.14489 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.88029 -0.11928 0.36256 6 3S 0.00000 0.00000 3.08844 0.86086 3.39148 7 3PX -0.43836 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.43836 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.74337 0.00778 -1.04433 10 4XX 0.00000 0.00000 -0.49901 -0.85388 -1.06736 11 4YY 0.00000 0.00000 -0.49901 -0.85388 -1.06736 12 4ZZ 0.00000 0.00000 1.33525 -0.99077 -1.19565 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.03459 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.03459 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.02488 -0.26687 0.33636 17 2S 0.00000 0.00000 -0.14062 1.19267 -0.65094 18 2PX 0.14489 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.14489 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.88029 0.11928 0.36256 21 3S 0.00000 0.00000 -3.08844 0.86086 -3.39148 22 3PX 0.43836 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.43836 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.74337 -0.00778 -1.04433 25 4XX 0.00000 0.00000 0.49901 -0.85388 1.06736 26 4YY 0.00000 0.00000 0.49901 -0.85388 1.06736 27 4ZZ 0.00000 0.00000 -1.33525 -0.99077 1.19565 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.03459 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.03459 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07540 2 2S -0.15867 0.49961 3 2PX 0.00000 0.00000 0.40637 4 2PY 0.00000 0.00000 0.00000 0.40637 5 2PZ -0.05338 0.08711 0.00000 0.00000 0.59462 6 3S -0.25918 0.57859 0.00000 0.00000 0.42011 7 3PX 0.00000 0.00000 0.22321 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22321 0.00000 9 3PZ -0.03065 0.05513 0.00000 0.00000 0.22380 10 4XX -0.01175 -0.01006 0.00000 0.00000 0.00583 11 4YY -0.01175 -0.01006 0.00000 0.00000 0.00583 12 4ZZ -0.00714 -0.01501 0.00000 0.00000 -0.04756 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03317 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03317 0.00000 16 2 N 1S 0.00767 -0.01070 0.00000 0.00000 0.07208 17 2S -0.01070 0.01376 0.00000 0.00000 -0.18457 18 2PX 0.00000 0.00000 0.40637 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.40637 0.00000 20 2PZ -0.07208 0.18457 0.00000 0.00000 -0.44180 21 3S 0.05629 -0.15686 0.00000 0.00000 0.00692 22 3PX 0.00000 0.00000 0.22321 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22321 0.00000 24 3PZ -0.00519 0.01850 0.00000 0.00000 -0.18234 25 4XX 0.00341 -0.00660 0.00000 0.00000 0.00742 26 4YY 0.00341 -0.00660 0.00000 0.00000 0.00742 27 4ZZ -0.01478 0.03039 0.00000 0.00000 -0.02230 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03317 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03317 0.00000 6 7 8 9 10 6 3S 0.85904 7 3PX 0.00000 0.12261 8 3PY 0.00000 0.00000 0.12261 9 3PZ 0.17409 0.00000 0.00000 0.09077 10 4XX -0.00639 0.00000 0.00000 0.00127 0.00044 11 4YY -0.00639 0.00000 0.00000 0.00127 0.00044 12 4ZZ -0.04433 0.00000 0.00000 -0.01642 -0.00033 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01822 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01822 0.00000 0.00000 16 2 N 1S 0.05629 0.00000 0.00000 0.00519 0.00341 17 2S -0.15686 0.00000 0.00000 -0.01850 -0.00660 18 2PX 0.00000 0.22321 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.22321 0.00000 0.00000 20 2PZ -0.00692 0.00000 0.00000 -0.18234 -0.00742 21 3S -0.25837 0.00000 0.00000 0.06201 -0.00189 22 3PX 0.00000 0.12261 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.12261 0.00000 0.00000 24 3PZ -0.06201 0.00000 0.00000 -0.07952 -0.00169 25 4XX -0.00189 0.00000 0.00000 0.00169 0.00029 26 4YY -0.00189 0.00000 0.00000 0.00169 0.00029 27 4ZZ 0.02412 0.00000 0.00000 -0.00958 -0.00071 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01822 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01822 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00044 12 4ZZ -0.00033 0.00464 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00271 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00271 16 2 N 1S 0.00341 -0.01478 0.00000 0.00000 0.00000 17 2S -0.00660 0.03039 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03317 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03317 20 2PZ -0.00742 0.02230 0.00000 0.00000 0.00000 21 3S -0.00189 0.02412 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01822 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01822 24 3PZ -0.00169 0.00958 0.00000 0.00000 0.00000 25 4XX 0.00029 -0.00071 0.00000 0.00000 0.00000 26 4YY 0.00029 -0.00071 0.00000 0.00000 0.00000 27 4ZZ -0.00071 0.00038 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00271 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00271 16 17 18 19 20 16 2 N 1S 2.07540 17 2S -0.15867 0.49961 18 2PX 0.00000 0.00000 0.40637 19 2PY 0.00000 0.00000 0.00000 0.40637 20 2PZ 0.05338 -0.08711 0.00000 0.00000 0.59462 21 3S -0.25918 0.57859 0.00000 0.00000 -0.42011 22 3PX 0.00000 0.00000 0.22321 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22321 0.00000 24 3PZ 0.03065 -0.05513 0.00000 0.00000 0.22380 25 4XX -0.01175 -0.01006 0.00000 0.00000 -0.00583 26 4YY -0.01175 -0.01006 0.00000 0.00000 -0.00583 27 4ZZ -0.00714 -0.01501 0.00000 0.00000 0.04756 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03317 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03317 0.00000 21 22 23 24 25 21 3S 0.85904 22 3PX 0.00000 0.12261 23 3PY 0.00000 0.00000 0.12261 24 3PZ -0.17409 0.00000 0.00000 0.09077 25 4XX -0.00639 0.00000 0.00000 -0.00127 0.00044 26 4YY -0.00639 0.00000 0.00000 -0.00127 0.00044 27 4ZZ -0.04433 0.00000 0.00000 0.01642 -0.00033 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01822 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01822 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00044 27 4ZZ -0.00033 0.00464 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00271 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00271 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07540 2 2S -0.03526 0.49961 3 2PX 0.00000 0.00000 0.40637 4 2PY 0.00000 0.00000 0.00000 0.40637 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.59462 6 3S -0.04455 0.44870 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11591 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11591 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11622 10 4XX -0.00059 -0.00640 0.00000 0.00000 0.00000 11 4YY -0.00059 -0.00640 0.00000 0.00000 0.00000 12 4ZZ -0.00036 -0.00955 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00016 0.00000 0.00000 -0.00246 17 2S -0.00016 0.00243 0.00000 0.00000 0.04634 18 2PX 0.00000 0.00000 0.03937 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.03937 0.00000 20 2PZ -0.00246 0.04634 0.00000 0.00000 0.13664 21 3S 0.00350 -0.05414 0.00000 0.00000 -0.00159 22 3PX 0.00000 0.00000 0.04992 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04992 0.00000 24 3PZ -0.00064 0.01010 0.00000 0.00000 0.02783 25 4XX 0.00001 -0.00062 0.00000 0.00000 -0.00096 26 4YY 0.00001 -0.00062 0.00000 0.00000 -0.00096 27 4ZZ -0.00131 0.01259 0.00000 0.00000 0.00958 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00788 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00788 0.00000 6 7 8 9 10 6 3S 0.85904 7 3PX 0.00000 0.12261 8 3PY 0.00000 0.00000 0.12261 9 3PZ 0.00000 0.00000 0.00000 0.09077 10 4XX -0.00428 0.00000 0.00000 0.00000 0.00044 11 4YY -0.00428 0.00000 0.00000 0.00000 0.00015 12 4ZZ -0.02971 0.00000 0.00000 0.00000 -0.00011 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00350 0.00000 0.00000 -0.00064 0.00001 17 2S -0.05414 0.00000 0.00000 0.01010 -0.00062 18 2PX 0.00000 0.04992 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04992 0.00000 0.00000 20 2PZ -0.00159 0.00000 0.00000 0.02783 -0.00096 21 3S -0.15277 0.00000 0.00000 -0.03759 -0.00055 22 3PX 0.00000 0.07250 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07250 0.00000 0.00000 24 3PZ -0.03759 0.00000 0.00000 0.00239 -0.00080 25 4XX -0.00055 0.00000 0.00000 -0.00080 0.00004 26 4YY -0.00055 0.00000 0.00000 -0.00080 0.00001 27 4ZZ 0.01014 0.00000 0.00000 0.00413 -0.00016 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00396 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00396 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00044 12 4ZZ -0.00011 0.00464 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00271 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00271 16 2 N 1S 0.00001 -0.00131 0.00000 0.00000 0.00000 17 2S -0.00062 0.01259 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00788 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00788 20 2PZ -0.00096 0.00958 0.00000 0.00000 0.00000 21 3S -0.00055 0.01014 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00396 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00396 24 3PZ -0.00080 0.00413 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00016 0.00000 0.00000 0.00000 26 4YY 0.00004 -0.00016 0.00000 0.00000 0.00000 27 4ZZ -0.00016 0.00019 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00111 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 16 17 18 19 20 16 2 N 1S 2.07540 17 2S -0.03526 0.49961 18 2PX 0.00000 0.00000 0.40637 19 2PY 0.00000 0.00000 0.00000 0.40637 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.59462 21 3S -0.04455 0.44870 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11591 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11591 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11622 25 4XX -0.00059 -0.00640 0.00000 0.00000 0.00000 26 4YY -0.00059 -0.00640 0.00000 0.00000 0.00000 27 4ZZ -0.00036 -0.00955 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.85904 22 3PX 0.00000 0.12261 23 3PY 0.00000 0.00000 0.12261 24 3PZ 0.00000 0.00000 0.00000 0.09077 25 4XX -0.00428 0.00000 0.00000 0.00000 0.00044 26 4YY -0.00428 0.00000 0.00000 0.00000 0.00015 27 4ZZ -0.02971 0.00000 0.00000 0.00000 -0.00011 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00044 27 4ZZ -0.00011 0.00464 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00271 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00271 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.90661 3 2PX 0.61945 4 2PY 0.61945 5 2PZ 0.92527 6 3S 0.99137 7 3PX 0.36490 8 3PY 0.36490 9 3PZ 0.21161 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00020 13 4XY 0.00000 14 4XZ 0.01565 15 4YZ 0.01565 16 2 N 1S 1.99299 17 2S 0.90661 18 2PX 0.61945 19 2PY 0.61945 20 2PZ 0.92527 21 3S 0.99137 22 3PX 0.36490 23 3PY 0.36490 24 3PZ 0.21161 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00020 28 4XY 0.00000 29 4XZ 0.01565 30 4YZ 0.01565 Condensed to atoms (all electrons): 1 2 1 N 6.497724 0.502276 2 N 0.502276 6.497724 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 41.2550 Charge= 0.0000 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= -10.2528 YY= -10.2528 ZZ= -11.6512 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4661 YY= 0.4661 ZZ= -0.9322 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= -8.3220 YYYY= -8.3220 ZZZZ= -33.3896 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7740 XXZZ= -6.5781 YYZZ= -6.5781 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.200977131943D+01 E-N=-2.994791439409D+02 KE= 1.081194564789D+02 Symmetry AG KE= 5.273284374300D+01 Symmetry B1G KE= 9.679544177248D-33 Symmetry B2G KE= 1.260249041967D-31 Symmetry B3G KE= 1.484331017939D-32 Symmetry AU KE= 1.067297816527D-32 Symmetry B1U KE= 4.871846136950D+01 Symmetry B2U KE= 3.334075683187D+00 Symmetry B3U KE= 3.334075683187D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.463090 21.963715 2 (SGU)--O -14.462166 21.971376 3 (SGG)--O -1.081283 2.381909 4 (SGU)--O -0.572755 2.387855 5 (PIU)--O -0.441155 1.667038 6 (PIU)--O -0.441155 1.667038 7 (SGG)--O -0.424011 2.020798 8 (PIG)--V -0.056252 2.094003 9 (PIG)--V -0.056252 2.094003 10 (SGU)--V 0.372536 1.972388 11 (SGG)--V 0.609571 1.522138 12 (PIU)--V 0.617996 2.434621 13 (PIU)--V 0.617996 2.434621 14 (SGG)--V 0.638083 2.128562 15 (SGU)--V 0.704438 3.428408 16 (PIG)--V 0.740335 2.628478 17 (PIG)--V 0.740335 2.628478 18 (SGU)--V 1.176868 2.537899 19 (DLTG)--V 1.473952 2.608013 20 (DLTG)--V 1.473952 2.608013 21 (PIU)--V 1.491055 2.873306 22 (PIU)--V 1.491055 2.873306 23 (DLTU)--V 1.896532 3.053313 24 (DLTU)--V 1.896532 3.053313 25 (SGG)--V 2.330901 3.906334 26 (PIG)--V 2.520044 3.803642 27 (PIG)--V 2.520044 3.803642 28 (SGU)--V 2.711252 5.266103 29 (SGG)--V 3.269040 8.786590 30 (SGU)--V 3.540598 9.398622 Total kinetic energy from orbitals= 1.081194564789D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: cg1417_n2_optf_pop Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99980 -14.28337 2 N 1 S Val( 2S) 1.67224 -0.69665 3 N 1 S Ryd( 3S) 0.01827 0.90475 4 N 1 S Ryd( 4S) 0.00001 3.33921 5 N 1 px Val( 2p) 0.99598 -0.23325 6 N 1 px Ryd( 3p) 0.00011 0.67608 7 N 1 py Val( 2p) 0.99598 -0.23325 8 N 1 py Ryd( 3p) 0.00011 0.67608 9 N 1 pz Val( 2p) 1.30007 -0.19909 10 N 1 pz Ryd( 3p) 0.00528 0.64597 11 N 1 dxy Ryd( 3d) 0.00000 1.68524 12 N 1 dxz Ryd( 3d) 0.00391 1.99318 13 N 1 dyz Ryd( 3d) 0.00391 1.99318 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.68524 15 N 1 dz2 Ryd( 3d) 0.00432 2.46419 16 N 2 S Cor( 1S) 1.99980 -14.28337 17 N 2 S Val( 2S) 1.67224 -0.69665 18 N 2 S Ryd( 3S) 0.01827 0.90475 19 N 2 S Ryd( 4S) 0.00001 3.33921 20 N 2 px Val( 2p) 0.99598 -0.23325 21 N 2 px Ryd( 3p) 0.00011 0.67608 22 N 2 py Val( 2p) 0.99598 -0.23325 23 N 2 py Ryd( 3p) 0.00011 0.67608 24 N 2 pz Val( 2p) 1.30007 -0.19909 25 N 2 pz Ryd( 3p) 0.00528 0.64597 26 N 2 dxy Ryd( 3d) 0.00000 1.68524 27 N 2 dxz Ryd( 3d) 0.00391 1.99318 28 N 2 dyz Ryd( 3d) 0.00391 1.99318 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.68524 30 N 2 dz2 Ryd( 3d) 0.00432 2.46419 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99980 4.96427 0.03593 7.00000 N 2 0.00000 1.99980 4.96427 0.03593 7.00000 ======================================================================= * Total * 0.00000 3.99960 9.92854 0.07186 14.00000 Natural Population -------------------------------------------------------- Core 3.99960 ( 99.9901% of 4) Valence 9.92854 ( 99.2854% of 10) Natural Minimal Basis 13.92814 ( 99.4867% of 14) Natural Rydberg Basis 0.07186 ( 0.5133% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.67)2p( 3.29)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.67)2p( 3.29)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.99137 0.00863 2 3 0 2 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99960 ( 99.990% of 4) Valence Lewis 9.99177 ( 99.918% of 10) ================== ============================ Total Lewis 13.99137 ( 99.938% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00863 ( 0.062% of 14) ================== ============================ Total non-Lewis 0.00863 ( 0.062% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 33.24%)p 2.00( 66.41%)d 0.01( 0.35%) 0.0000 -0.5647 0.1160 -0.0009 0.0000 0.0000 0.0000 0.0000 0.8135 0.0479 0.0000 0.0000 0.0000 0.0000 -0.0590 ( 50.00%) 0.7071* N 2 s( 33.24%)p 2.00( 66.41%)d 0.01( 0.35%) 0.0000 -0.5647 0.1160 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.8135 -0.0479 0.0000 0.0000 0.0000 0.0000 -0.0590 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0625 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0625 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0104 0.0000 0.0000 0.0000 0.0000 -0.0625 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0625 0.0000 0.0000 4. (1.99980) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99980) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99588) LP ( 1) N 1 s( 67.96%)p 0.47( 32.00%)d 0.00( 0.04%) -0.0002 0.8234 0.0398 -0.0003 0.0000 0.0000 0.0000 0.0000 0.5655 -0.0158 0.0000 0.0000 0.0000 0.0000 -0.0193 7. (1.99588) LP ( 1) N 2 s( 67.96%)p 0.47( 32.00%)d 0.00( 0.04%) -0.0002 0.8234 0.0398 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.5655 0.0158 0.0000 0.0000 0.0000 0.0000 -0.0193 8. (0.00429) RY*( 1) N 1 s( 38.86%)p 1.52( 59.01%)d 0.05( 2.12%) 0.0000 0.0542 0.6193 0.0462 0.0000 0.0000 0.0000 0.0000 -0.1060 0.7609 0.0000 0.0000 0.0000 0.0000 -0.1457 9. (0.00001) RY*( 2) N 1 s( 58.92%)p 0.70( 41.08%)d 0.00( 0.00%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.99%)p 0.00( 0.01%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*(10) N 1 s( 1.02%)p 1.45( 1.49%)d95.35( 97.49%) 18. (0.00429) RY*( 1) N 2 s( 38.86%)p 1.52( 59.01%)d 0.05( 2.12%) 0.0000 0.0542 0.6193 0.0462 0.0000 0.0000 0.0000 0.0000 0.1060 -0.7609 0.0000 0.0000 0.0000 0.0000 -0.1457 19. (0.00001) RY*( 2) N 2 s( 58.92%)p 0.70( 41.08%)d 0.00( 0.00%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.99%)p 0.00( 0.01%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) N 2 s( 1.02%)p 1.45( 1.49%)d95.35( 97.49%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 33.24%)p 2.00( 66.41%)d 0.01( 0.35%) ( 50.00%) -0.7071* N 2 s( 33.24%)p 2.00( 66.41%)d 0.01( 0.35%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.10 14.99 0.193 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.10 14.99 0.193 6. LP ( 1) N 1 / 18. RY*( 1) N 2 4.92 1.36 0.073 7. LP ( 1) N 2 / 8. RY*( 1) N 1 4.92 1.36 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.11793 2. BD ( 2) N 1 - N 2 2.00000 -0.44115 3. BD ( 3) N 1 - N 2 2.00000 -0.44115 4. CR ( 1) N 1 1.99980 -14.28387 18(v) 5. CR ( 1) N 2 1.99980 -14.28387 8(v) 6. LP ( 1) N 1 1.99588 -0.65352 18(v) 7. LP ( 1) N 2 1.99588 -0.65352 8(v) 8. RY*( 1) N 1 0.00429 0.71032 9. RY*( 2) N 1 0.00001 0.80540 10. RY*( 3) N 1 0.00000 0.67747 11. RY*( 4) N 1 0.00000 0.67747 12. RY*( 5) N 1 0.00000 3.30620 13. RY*( 6) N 1 0.00000 1.68524 14. RY*( 7) N 1 0.00000 1.99017 15. RY*( 8) N 1 0.00000 1.99017 16. RY*( 9) N 1 0.00000 1.68524 17. RY*( 10) N 1 0.00001 2.49919 18. RY*( 1) N 2 0.00429 0.71032 19. RY*( 2) N 2 0.00001 0.80540 20. RY*( 3) N 2 0.00000 0.67747 21. RY*( 4) N 2 0.00000 0.67747 22. RY*( 5) N 2 0.00000 3.30620 23. RY*( 6) N 2 0.00000 1.68524 24. RY*( 7) N 2 0.00000 1.99017 25. RY*( 8) N 2 0.00000 1.99017 26. RY*( 9) N 2 0.00000 1.68524 27. RY*( 10) N 2 0.00001 2.49919 28. BD*( 1) N 1 - N 2 0.00000 0.70047 29. BD*( 2) N 1 - N 2 0.00000 -0.02211 30. BD*( 3) N 1 - N 2 0.00000 -0.02211 ------------------------------- Total Lewis 13.99137 ( 99.9384%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00863 ( 0.0616%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.168320552 0.006787098 -0.020499663 2 7 -0.168320552 -0.006787098 0.020499663 ------------------------------------------------------------------- Cartesian Forces: Max 0.168320552 RMS 0.097976373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.169700057 RMS 0.169700057 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 1.16646 ITU= 0 Eigenvalues --- 1.16646 RFO step: Lambda=-2.41870417D-02 EMin= 1.16645502D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10078265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.99D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22628 -0.16970 0.00000 -0.14253 -0.14253 2.08376 Item Value Threshold Converged? Maximum Force 0.169700 0.000450 NO RMS Force 0.169700 0.000300 NO Maximum Displacement 0.070685 0.001800 NO RMS Displacement 0.100783 0.001200 NO Predicted change in Energy=-1.233919D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.938030 0.373235 -0.131112 2 7 0 0.155682 0.417336 -0.264315 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 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 7 0 0.000000 0.000000 0.551338 2 7 0 0.000000 0.000000 -0.551338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.3646525 59.3646525 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.5152322497 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.27D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_n2_optf_pop.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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.524105781 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.008547093 -0.000344640 0.001040946 2 7 0.008547093 0.000344640 -0.001040946 ------------------------------------------------------------------- Cartesian Forces: Max 0.008547093 RMS 0.004975110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008617143 RMS 0.008617143 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-02 DEPred=-1.23D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D-01 4.2758D-01 Trust test= 1.03D+00 RLast= 1.43D-01 DXMaxT set to 4.28D-01 The second derivative matrix: R1 R1 1.25110 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.25110 RFO step: Lambda= 0.00000000D+00 EMin= 1.25110128D+00 Quartic linear search produced a step of -0.03762. Iteration 1 RMS(Cart)= 0.00379190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.90D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08376 0.00862 0.00536 0.00000 0.00536 2.08912 Item Value Threshold Converged? Maximum Force 0.008617 0.000450 NO RMS Force 0.008617 0.000300 NO Maximum Displacement 0.002659 0.001800 NO RMS Displacement 0.003792 0.001200 NO Predicted change in Energy=-2.822095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.939438 0.373178 -0.130941 2 7 0 0.157089 0.417393 -0.264486 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 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 7 0 0.000000 0.000000 0.552757 2 7 0 0.000000 0.000000 -0.552757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0602775 59.0602775 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4548710055 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_n2_optf_pop.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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -109.524128675 A.U. after 6 cycles NFock= 6 Conv=0.10D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000049014 0.000001976 -0.000005969 2 7 -0.000049014 -0.000001976 0.000005969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049014 RMS 0.000028530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000049416 RMS 0.000049416 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.29D-05 DEPred=-2.82D-05 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 5.36D-03 DXNew= 7.1911D-01 1.6088D-02 Trust test= 8.11D-01 RLast= 5.36D-03 DXMaxT set to 4.28D-01 The second derivative matrix: R1 R1 1.61612 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.61612 RFO step: Lambda= 0.00000000D+00 EMin= 1.61612422D+00 Quartic linear search produced a step of -0.00576. Iteration 1 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.83D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08912 -0.00005 -0.00003 0.00000 -0.00003 2.08909 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-7.554111D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.939438 0.373178 -0.130941 2 7 0 0.157089 0.417393 -0.264486 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 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 7 0 0.000000 0.000000 0.552757 2 7 0 0.000000 0.000000 -0.552757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0602775 59.0602775 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44677 -14.44512 -1.12383 -0.55343 -0.46239 Alpha occ. eigenvalues -- -0.46239 -0.42687 Alpha virt. eigenvalues -- -0.02413 -0.02413 0.41365 0.59106 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75115 0.75115 0.78519 Alpha virt. eigenvalues -- 1.23889 1.44992 1.44992 1.54799 1.54799 Alpha virt. eigenvalues -- 1.93900 1.93900 2.40432 2.59368 2.59368 Alpha virt. eigenvalues -- 2.81670 3.28940 3.58817 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44677 -14.44512 -1.12383 -0.55343 -0.46239 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33497 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00120 -0.00217 -0.22970 0.21418 0.00000 6 3S 0.00196 0.00542 0.19062 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00123 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00123 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03878 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33497 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00120 -0.00217 0.22970 0.21418 0.00000 21 3S 0.00196 -0.00542 0.19062 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00123 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00123 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03878 30 4YZ 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01990 -0.00139 21 3S -0.16830 0.00000 0.00000 -0.03236 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03236 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00139 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47982 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61855 21 3S -0.04368 0.43437 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87710 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88935 3 2PX 0.63573 4 2PY 0.63573 5 2PZ 0.96485 6 3S 0.98352 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01850 15 4YZ 0.01850 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63573 19 2PY 0.63573 20 2PZ 0.96485 21 3S 0.98352 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01850 30 4YZ 0.01850 Condensed to atoms (all electrons): 1 2 1 N 6.450392 0.549608 2 N 0.549608 6.450392 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.8473 Charge= 0.0000 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= -10.0490 YY= -10.0490 ZZ= -11.6070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5194 YY= 0.5194 ZZ= -1.0387 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= -8.0063 YYYY= -8.0063 ZZZZ= -30.5676 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0688 YYZZ= -6.0688 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345487100549D+01 E-N=-3.026339224821D+02 KE= 1.084739800818D+02 Symmetry AG KE= 5.302680605952D+01 Symmetry B1G KE= 3.872357973183D-34 Symmetry B2G KE= 1.273006389566D-31 Symmetry B3G KE= 8.329715257743D-33 Symmetry AU KE= 7.048445619369D-34 Symmetry B1U KE= 4.865765157678D+01 Symmetry B2U KE= 3.394761222737D+00 Symmetry B3U KE= 3.394761222737D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446768 21.954602 2 (SGU)--O -14.445122 21.970867 3 (SGG)--O -1.123825 2.539882 4 (SGU)--O -0.553427 2.357959 5 (PIU)--O -0.462395 1.697381 6 (PIU)--O -0.462395 1.697381 7 (SGG)--O -0.426874 2.018918 8 (PIG)--V -0.024127 2.078645 9 (PIG)--V -0.024127 2.078645 10 (SGU)--V 0.413654 1.621643 11 (SGG)--V 0.591056 1.502006 12 (PIU)--V 0.605903 2.341468 13 (PIU)--V 0.605903 2.341468 14 (SGG)--V 0.640051 2.074490 15 (PIG)--V 0.751152 2.680763 16 (PIG)--V 0.751152 2.680763 17 (SGU)--V 0.785186 3.559776 18 (SGU)--V 1.238894 2.872783 19 (DLTG)--V 1.449916 2.592488 20 (DLTG)--V 1.449916 2.592488 21 (PIU)--V 1.547987 2.994369 22 (PIU)--V 1.547987 2.994369 23 (DLTU)--V 1.939004 3.095249 24 (DLTU)--V 1.939004 3.095249 25 (SGG)--V 2.404325 4.077992 26 (PIG)--V 2.593679 3.925253 27 (PIG)--V 2.593679 3.925253 28 (SGU)--V 2.816703 5.872650 29 (SGG)--V 3.289397 8.512796 30 (SGU)--V 3.588166 9.618802 Total kinetic energy from orbitals= 1.084739800818D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: cg1417_n2_optf_pop Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23056 2 N 1 S Val( 2S) 1.62482 -0.66455 3 N 1 S Ryd( 3S) 0.02193 0.91130 4 N 1 S Ryd( 4S) 0.00002 3.37466 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34166 -0.18558 10 N 1 pz Ryd( 3p) 0.00667 0.62727 11 N 1 dxy Ryd( 3d) 0.00000 1.69446 12 N 1 dxz Ryd( 3d) 0.00455 2.05437 13 N 1 dyz Ryd( 3d) 0.00455 2.05437 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55317 16 N 2 S Cor( 1S) 1.99975 -14.23056 17 N 2 S Val( 2S) 1.62482 -0.66455 18 N 2 S Ryd( 3S) 0.02193 0.91130 19 N 2 S Ryd( 4S) 0.00002 3.37466 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34166 -0.18558 25 N 2 pz Ryd( 3p) 0.00667 0.62727 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05437 28 N 2 dyz Ryd( 3d) 0.00455 2.05437 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55317 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04294 7.00000 N 2 0.00000 1.99975 4.95730 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91461 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91461 ( 99.1461% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 0.6135% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98685 0.01315 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.874% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01315 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99368) LP ( 1) N 1 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99368) LP ( 1) N 2 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.98 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.98 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24058 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46239 3. BD ( 3) N 1 - N 2 2.00000 -0.46239 4. CR ( 1) N 1 1.99975 -14.23125 18(v) 5. CR ( 1) N 2 1.99975 -14.23125 8(v) 6. LP ( 1) N 1 1.99368 -0.63887 18(v) 7. LP ( 1) N 2 1.99368 -0.63887 8(v) 8. RY*( 1) N 1 0.00653 0.73201 9. RY*( 2) N 1 0.00004 1.44196 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33419 13. RY*( 6) N 1 0.00000 1.69446 14. RY*( 7) N 1 0.00000 2.05052 15. RY*( 8) N 1 0.00000 2.05052 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91880 18. RY*( 1) N 2 0.00653 0.73201 19. RY*( 2) N 2 0.00004 1.44196 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33419 23. RY*( 6) N 2 0.00000 1.69446 24. RY*( 7) N 2 0.00000 2.05052 25. RY*( 8) N 2 0.00000 2.05052 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91880 28. BD*( 1) N 1 - N 2 0.00000 0.89830 29. BD*( 2) N 1 - N 2 0.00000 0.02501 30. BD*( 3) N 1 - N 2 0.00000 0.02501 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-116|FOpt|RB3LYP|6-31G(d,p)|N2|CG1417|19-Feb -2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||cg1417_n2_optf_pop||0,1|N,-0.9394376711,0.373 1780951,-0.1309409872|N,0.1570893111,0.4173927549,-0.2644863728||Versi on=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241287|RMSD=9.995e-010|RMSF=2 .853e-005|Dipole=0.,0.,0.|Quadrupole=-0.7535005,0.3842756,0.3692248,-0 .0459526,0.1387948,0.0055965|PG=D*H [C*(N1.N1)]||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 2 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 11:26:26 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_n2_optf_pop.chk" ------------------ cg1417_n2_optf_pop ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.9394376711,0.3731780951,-0.1309409872 N,0,0.1570893111,0.4173927549,-0.2644863728 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.939438 0.373178 -0.130941 2 7 0 0.157089 0.417393 -0.264486 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 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 7 0 0.000000 0.000000 0.552757 2 7 0 0.000000 0.000000 -0.552757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0602775 59.0602775 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4548710055 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cg1417\1st Year IMM2\cg1417_n2_optf_pop.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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -109.524128675 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971140. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.68D-15 1.67D-08 XBig12= 1.39D+01 2.49D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.68D-15 1.67D-08 XBig12= 8.93D+00 1.64D+00. 6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 3.81D-02 8.14D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.35D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.55D-07 2.03D-04. 4 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.85D-10 6.60D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.37D-13 3.13D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44677 -14.44512 -1.12383 -0.55343 -0.46239 Alpha occ. eigenvalues -- -0.46239 -0.42687 Alpha virt. eigenvalues -- -0.02413 -0.02413 0.41365 0.59106 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75115 0.75115 0.78519 Alpha virt. eigenvalues -- 1.23889 1.44992 1.44992 1.54799 1.54799 Alpha virt. eigenvalues -- 1.93900 1.93900 2.40432 2.59368 2.59368 Alpha virt. eigenvalues -- 2.81670 3.28940 3.58817 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44677 -14.44512 -1.12383 -0.55343 -0.46239 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33497 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00120 -0.00217 -0.22970 0.21418 0.00000 6 3S 0.00196 0.00542 0.19062 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00123 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00123 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03878 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33497 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00120 -0.00217 0.22970 0.21418 0.00000 21 3S 0.00196 -0.00542 0.19062 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00123 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00123 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03878 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46239 -0.42687 -0.02413 -0.02413 0.41365 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.00000 0.00000 0.50483 0.00000 0.00000 4 2PY 0.45359 0.00000 0.00000 0.50483 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12331 6 3S 0.00000 0.34074 0.00000 0.00000 3.85282 7 3PX 0.00000 0.00000 0.55954 0.00000 0.00000 8 3PY 0.23422 0.00000 0.00000 0.55954 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58348 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04682 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000 15 4YZ -0.03878 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.00000 0.00000 -0.50483 0.00000 0.00000 19 2PY 0.45359 0.00000 0.00000 -0.50483 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12331 21 3S 0.00000 0.34074 0.00000 0.00000 -3.85282 22 3PX 0.00000 0.00000 -0.55954 0.00000 0.00000 23 3PY 0.23422 0.00000 0.00000 -0.55954 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58348 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04682 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000 30 4YZ 0.03878 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59106 0.60590 0.60590 0.64005 0.75115 1 1 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 2 2S 0.45992 0.00000 0.00000 -0.73278 0.00000 3 2PX 0.00000 0.63285 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.63285 0.00000 -0.68548 5 2PZ -0.36274 0.00000 0.00000 -0.37661 0.00000 6 3S -0.31155 0.00000 0.00000 1.03741 0.00000 7 3PX 0.00000 -0.62768 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.62768 0.00000 1.21682 9 3PZ 0.89040 0.00000 0.00000 0.38364 0.00000 10 4XX 0.04743 0.00000 0.00000 -0.14906 0.00000 11 4YY 0.04743 0.00000 0.00000 -0.14906 0.00000 12 4ZZ 0.15521 0.00000 0.00000 -0.17384 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08311 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.08311 0.00000 -0.04693 16 2 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 17 2S 0.45992 0.00000 0.00000 -0.73278 0.00000 18 2PX 0.00000 0.63285 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.63285 0.00000 0.68548 20 2PZ 0.36274 0.00000 0.00000 0.37661 0.00000 21 3S -0.31155 0.00000 0.00000 1.03741 0.00000 22 3PX 0.00000 -0.62768 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.62768 0.00000 -1.21682 24 3PZ -0.89040 0.00000 0.00000 -0.38364 0.00000 25 4XX 0.04743 0.00000 0.00000 -0.14906 0.00000 26 4YY 0.04743 0.00000 0.00000 -0.14906 0.00000 27 4ZZ 0.15521 0.00000 0.00000 -0.17384 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08311 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.08311 0.00000 -0.04693 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75115 0.78519 1.23889 1.44992 1.44992 1 1 N 1S 0.00000 -0.06537 -0.02257 0.00000 0.00000 2 2S 0.00000 -0.24424 -1.27264 0.00000 0.00000 3 2PX -0.68548 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72859 0.28305 0.00000 0.00000 6 3S 0.00000 1.24251 6.89694 0.00000 0.00000 7 3PX 1.21682 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01577 -3.12448 0.00000 0.00000 10 4XX 0.00000 -0.01368 -0.23158 0.00000 0.56505 11 4YY 0.00000 -0.01368 -0.23158 0.00000 -0.56505 12 4ZZ 0.00000 -0.31292 0.01059 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 14 4XZ -0.04693 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06537 0.02257 0.00000 0.00000 17 2S 0.00000 0.24424 1.27264 0.00000 0.00000 18 2PX 0.68548 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72859 0.28305 0.00000 0.00000 21 3S 0.00000 -1.24251 -6.89694 0.00000 0.00000 22 3PX -1.21682 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01577 -3.12448 0.00000 0.00000 25 4XX 0.00000 0.01368 0.23158 0.00000 0.56505 26 4YY 0.00000 0.01368 0.23158 0.00000 -0.56505 27 4ZZ 0.00000 0.31292 -0.01059 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 29 4XZ -0.04693 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54799 1.54799 1.93900 1.93900 2.40432 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12547 2 2S 0.00000 0.00000 0.00000 0.00000 0.34620 3 2PX 0.26228 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.26228 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33726 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52843 7 3PX -0.05546 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.05546 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56336 10 4XX 0.00000 0.00000 0.00000 0.67400 0.66676 11 4YY 0.00000 0.00000 0.00000 -0.67400 0.66676 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77827 0.00000 0.00000 14 4XZ 0.59916 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.59916 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12547 17 2S 0.00000 0.00000 0.00000 0.00000 0.34620 18 2PX 0.26228 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.26228 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33726 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52843 22 3PX -0.05546 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.05546 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56336 25 4XX 0.00000 0.00000 0.00000 -0.67400 0.66676 26 4YY 0.00000 0.00000 0.00000 0.67400 0.66676 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77827 0.00000 0.00000 29 4XZ -0.59916 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.59916 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59368 2.59368 2.81670 3.28940 3.58817 1 1 N 1S 0.00000 0.00000 0.00112 -0.24613 -0.35227 2 2S 0.00000 0.00000 0.43790 1.27465 0.54799 3 2PX -0.23454 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.23454 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08738 -0.13975 0.41625 6 3S 0.00000 0.00000 3.22493 0.81713 3.95493 7 3PX -0.48347 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.48347 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72697 0.05300 -1.23977 10 4XX 0.00000 0.00000 -0.49823 -0.79687 -1.08154 11 4YY 0.00000 0.00000 -0.49823 -0.79687 -1.08154 12 4ZZ 0.00000 0.00000 1.34846 -1.09204 -1.19450 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.10797 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.10797 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00112 -0.24613 0.35227 17 2S 0.00000 0.00000 -0.43790 1.27465 -0.54799 18 2PX 0.23454 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.23454 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08738 0.13975 0.41625 21 3S 0.00000 0.00000 -3.22493 0.81713 -3.95493 22 3PX 0.48347 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.48347 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72697 -0.05300 -1.23977 25 4XX 0.00000 0.00000 0.49823 -0.79687 1.08154 26 4YY 0.00000 0.00000 0.49823 -0.79687 1.08154 27 4ZZ 0.00000 0.00000 -1.34846 -1.09204 1.19450 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.10797 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.10797 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15415 0.47982 3 2PX 0.00000 0.00000 0.41149 4 2PY 0.00000 0.00000 0.00000 0.41149 5 2PZ -0.05092 0.08421 0.00000 0.00000 0.61855 6 3S -0.25414 0.56011 0.00000 0.00000 0.45428 7 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 9 3PZ -0.03323 0.06062 0.00000 0.00000 0.22041 10 4XX -0.01204 -0.01007 0.00000 0.00000 0.00803 11 4YY -0.01204 -0.01007 0.00000 0.00000 0.00803 12 4ZZ -0.00698 -0.01465 0.00000 0.00000 -0.05050 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03518 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03518 0.00000 16 2 N 1S 0.01150 -0.01901 0.00000 0.00000 0.08568 17 2S -0.01901 0.02858 0.00000 0.00000 -0.20255 18 2PX 0.00000 0.00000 0.41149 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41149 0.00000 20 2PZ -0.08568 0.20255 0.00000 0.00000 -0.43505 21 3S 0.05658 -0.15707 0.00000 0.00000 -0.00389 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ -0.00917 0.02284 0.00000 0.00000 -0.16694 25 4XX 0.00417 -0.00783 0.00000 0.00000 0.00903 26 4YY 0.00417 -0.00783 0.00000 0.00000 0.00903 27 4ZZ -0.01590 0.03072 0.00000 0.00000 -0.02178 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 6 7 8 9 10 6 3S 0.87710 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.18689 0.00000 0.00000 0.08569 10 4XX -0.00486 0.00000 0.00000 0.00172 0.00052 11 4YY -0.00486 0.00000 0.00000 0.00172 0.00052 12 4ZZ -0.04749 0.00000 0.00000 -0.01677 -0.00052 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01817 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01817 0.00000 0.00000 16 2 N 1S 0.05658 0.00000 0.00000 0.00917 0.00417 17 2S -0.15707 0.00000 0.00000 -0.02284 -0.00783 18 2PX 0.00000 0.21248 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21248 0.00000 0.00000 20 2PZ 0.00389 0.00000 0.00000 -0.16694 -0.00903 21 3S -0.26732 0.00000 0.00000 0.05342 -0.00209 22 3PX 0.00000 0.10972 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10972 0.00000 0.00000 24 3PZ -0.05342 0.00000 0.00000 -0.07010 -0.00199 25 4XX -0.00209 0.00000 0.00000 0.00199 0.00037 26 4YY -0.00209 0.00000 0.00000 0.00199 0.00037 27 4ZZ 0.02439 0.00000 0.00000 -0.00842 -0.00079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00052 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00417 -0.01590 0.00000 0.00000 0.00000 17 2S -0.00783 0.03072 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03518 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03518 20 2PZ -0.00903 0.02178 0.00000 0.00000 0.00000 21 3S -0.00209 0.02439 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01817 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01817 24 3PZ -0.00199 0.00842 0.00000 0.00000 0.00000 25 4XX 0.00037 -0.00079 0.00000 0.00000 0.00000 26 4YY 0.00037 -0.00079 0.00000 0.00000 0.00000 27 4ZZ -0.00079 0.00034 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15415 0.47982 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.05092 -0.08421 0.00000 0.00000 0.61855 21 3S -0.25414 0.56011 0.00000 0.00000 -0.45428 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ 0.03323 -0.06062 0.00000 0.00000 0.22041 25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803 26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803 27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05050 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 21 22 23 24 25 21 3S 0.87710 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ -0.18689 0.00000 0.00000 0.08569 25 4XX -0.00486 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00486 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04749 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47982 3 2PX 0.00000 0.00000 0.41149 4 2PY 0.00000 0.00000 0.00000 0.41149 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61855 6 3S -0.04368 0.43437 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00625 0.00000 0.00000 0.06009 18 2PX 0.00000 0.00000 0.05128 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05128 0.00000 20 2PZ -0.00414 0.06009 0.00000 0.00000 0.14829 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00093 22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000 24 3PZ -0.00120 0.01289 0.00000 0.00000 0.01990 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00139 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00139 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87710 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01990 -0.00139 21 3S -0.16830 0.00000 0.00000 -0.03236 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03236 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00139 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47982 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61855 21 3S -0.04368 0.43437 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87710 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88935 3 2PX 0.63573 4 2PY 0.63573 5 2PZ 0.96485 6 3S 0.98352 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01850 15 4YZ 0.01850 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63573 19 2PY 0.63573 20 2PZ 0.96485 21 3S 0.98352 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01850 30 4YZ 0.01850 Condensed to atoms (all electrons): 1 2 1 N 6.450392 0.549608 2 N 0.549608 6.450392 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 APT charges: 1 1 N 0.000000 2 N 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.8473 Charge= 0.0000 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= -10.0490 YY= -10.0490 ZZ= -11.6070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5194 YY= 0.5194 ZZ= -1.0387 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= -8.0063 YYYY= -8.0063 ZZZZ= -30.5676 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0688 YYZZ= -6.0688 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345487100549D+01 E-N=-3.026339224821D+02 KE= 1.084739800818D+02 Symmetry AG KE= 5.302680605952D+01 Symmetry B1G KE= 5.061458668342D-34 Symmetry B2G KE= 7.426917926301D-32 Symmetry B3G KE= 4.248742372300D-32 Symmetry AU KE= 1.214255806668D-33 Symmetry B1U KE= 4.865765157678D+01 Symmetry B2U KE= 3.394761222737D+00 Symmetry B3U KE= 3.394761222737D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446768 21.954602 2 (SGU)--O -14.445122 21.970867 3 (SGG)--O -1.123825 2.539882 4 (SGU)--O -0.553427 2.357959 5 (PIU)--O -0.462395 1.697381 6 (PIU)--O -0.462395 1.697381 7 (SGG)--O -0.426874 2.018918 8 (PIG)--V -0.024127 2.078645 9 (PIG)--V -0.024127 2.078645 10 (SGU)--V 0.413654 1.621643 11 (SGG)--V 0.591056 1.502006 12 (PIU)--V 0.605903 2.341468 13 (PIU)--V 0.605903 2.341468 14 (SGG)--V 0.640051 2.074490 15 (PIG)--V 0.751152 2.680763 16 (PIG)--V 0.751152 2.680763 17 (SGU)--V 0.785186 3.559776 18 (SGU)--V 1.238894 2.872783 19 (DLTG)--V 1.449916 2.592488 20 (DLTG)--V 1.449916 2.592488 21 (PIU)--V 1.547987 2.994369 22 (PIU)--V 1.547987 2.994369 23 (DLTU)--V 1.939004 3.095249 24 (DLTU)--V 1.939004 3.095249 25 (SGG)--V 2.404325 4.077992 26 (PIG)--V 2.593679 3.925253 27 (PIG)--V 2.593679 3.925253 28 (SGU)--V 2.816703 5.872650 29 (SGG)--V 3.289397 8.512796 30 (SGU)--V 3.588166 9.618802 Total kinetic energy from orbitals= 1.084739800818D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.334 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.341 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: cg1417_n2_optf_pop Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23056 2 N 1 S Val( 2S) 1.62482 -0.66455 3 N 1 S Ryd( 3S) 0.02193 0.91130 4 N 1 S Ryd( 4S) 0.00002 3.37466 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34166 -0.18558 10 N 1 pz Ryd( 3p) 0.00667 0.62727 11 N 1 dxy Ryd( 3d) 0.00000 1.69446 12 N 1 dxz Ryd( 3d) 0.00455 2.05437 13 N 1 dyz Ryd( 3d) 0.00455 2.05437 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55317 16 N 2 S Cor( 1S) 1.99975 -14.23056 17 N 2 S Val( 2S) 1.62482 -0.66455 18 N 2 S Ryd( 3S) 0.02193 0.91130 19 N 2 S Ryd( 4S) 0.00002 3.37466 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34166 -0.18558 25 N 2 pz Ryd( 3p) 0.00667 0.62727 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05437 28 N 2 dyz Ryd( 3d) 0.00455 2.05437 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55317 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04294 7.00000 N 2 0.00000 1.99975 4.95730 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91461 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91461 ( 99.1461% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 0.6135% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98685 0.01315 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.874% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01315 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99368) LP ( 1) N 1 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99368) LP ( 1) N 2 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.98 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.98 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24058 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46239 3. BD ( 3) N 1 - N 2 2.00000 -0.46239 4. CR ( 1) N 1 1.99975 -14.23125 18(v) 5. CR ( 1) N 2 1.99975 -14.23125 8(v) 6. LP ( 1) N 1 1.99368 -0.63887 18(v) 7. LP ( 1) N 2 1.99368 -0.63887 8(v) 8. RY*( 1) N 1 0.00653 0.73201 9. RY*( 2) N 1 0.00004 1.44196 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33419 13. RY*( 6) N 1 0.00000 1.69446 14. RY*( 7) N 1 0.00000 2.05052 15. RY*( 8) N 1 0.00000 2.05052 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91880 18. RY*( 1) N 2 0.00653 0.73201 19. RY*( 2) N 2 0.00004 1.44196 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33419 23. RY*( 6) N 2 0.00000 1.69446 24. RY*( 7) N 2 0.00000 2.05052 25. RY*( 8) N 2 0.00000 2.05052 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91880 28. BD*( 1) N 1 - N 2 0.00000 0.89830 29. BD*( 2) N 1 - N 2 0.00000 0.02501 30. BD*( 3) N 1 - N 2 0.00000 0.02501 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0015 -0.0015 -0.0008 10.4876 10.4876 2457.1875 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 2457.1875 Red. masses -- 14.0031 Frc consts -- 49.8139 IR Inten -- 0.0000 Atom AN X Y Z 1 7 0.00 0.00 0.71 2 7 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Molecular mass: 28.00615 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 30.55761 30.55761 X 0.00000 0.73417 0.67897 Y 0.00000 -0.67897 0.73417 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.83444 Rotational constant (GHZ): 59.060277 Zero-point vibrational energy 14697.2 (Joules/Mol) 3.51273 (Kcal/Mol) Vibrational temperatures: 3535.34 (Kelvin) Zero-point correction= 0.005598 (Hartree/Particle) Thermal correction to Energy= 0.007958 Thermal correction to Enthalpy= 0.008903 Thermal correction to Gibbs Free Energy= -0.012852 Sum of electronic and zero-point Energies= -109.518531 Sum of electronic and thermal Energies= -109.516170 Sum of electronic and thermal Enthalpies= -109.515226 Sum of electronic and thermal Free Energies= -109.536981 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.994 4.970 45.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.862 Vibrational 3.513 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.815516D+06 5.911433 13.611577 Total V=0 0.306391D+09 8.486275 19.540371 Vib (Bot) 0.266171D-02 -2.574840 -5.928788 Vib (V=0) 0.100001D+01 0.000003 0.000007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582553D+07 6.765335 15.577760 Rotational 0.525941D+02 1.720937 3.962604 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000049015 0.000001976 -0.000005969 2 7 -0.000049015 -0.000001976 0.000005969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049015 RMS 0.000028531 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049417 RMS 0.000049417 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. The second derivative matrix: R1 R1 1.59978 ITU= 0 Eigenvalues --- 1.59978 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.55D-17 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08912 -0.00005 0.00000 -0.00003 -0.00003 2.08909 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-7.632275D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-116|Freq|RB3LYP|6-31G(d,p)|N2|CG1417|19-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||cg1417_n2_optf_pop||0,1|N,-0.9394376711,0.3731780951,-0.130 9409872|N,0.1570893111,0.4173927549,-0.2644863728||Version=EM64W-G09Re vD.01|State=1-SGG|HF=-109.5241287|RMSD=0.000e+000|RMSF=2.853e-005|Zero Point=0.0055979|Thermal=0.0079584|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=13.2175571,0.28546 88,6.1494194,-0.8622263,-0.0347671,6.2429187|PG=D*H [C*(N1.N1)]|NImag= 0||1.57388096,0.06346157,0.00258807,-0.19167850,-0.00772895,0.02337356 ,-1.57388096,-0.06346157,0.19167850,1.57388096,-0.06346157,-0.00258807 ,0.00772895,0.06346157,0.00258807,0.19167850,0.00772895,-0.02337356,-0 .19167850,-0.00772895,0.02337356||-0.00004901,-0.00000198,0.00000597,0 .00004901,0.00000198,-0.00000597|||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 11:27:26 2018.