Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4216. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 29-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\IMM2\JField_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; ------------------ JFIELD_N2_OPTF_POP ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -2.35727 1.44567 0. N 0.29467 1.4293 0.00023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.652 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 -2.357274 1.445672 0.000000 2 7 0 0.294671 1.429301 0.000226 --------------------------------------------------------------------- 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 1.325998 2 7 0 0.000000 0.000000 -1.325998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.2630912 10.2630912 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 9.7774229079 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= 1.13D-01 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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (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=995001. 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) = -108.925914116 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0130 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.51856 -14.51853 -0.76394 -0.74077 -0.31085 Alpha occ. eigenvalues -- -0.28794 -0.28794 Alpha virt. eigenvalues -- -0.23452 -0.23452 -0.20251 0.55533 0.60630 Alpha virt. eigenvalues -- 0.60630 0.63599 0.65358 0.69340 0.69340 Alpha virt. eigenvalues -- 0.94919 1.66376 1.67236 1.67236 1.67477 Alpha virt. eigenvalues -- 1.67478 1.67636 1.67637 1.68550 1.68550 Alpha virt. eigenvalues -- 1.77006 3.17268 3.27363 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.51856 -14.51853 -0.76394 -0.74077 -0.31085 1 1 N 1S 0.70221 0.70219 -0.16241 -0.16643 -0.01133 2 2S 0.02360 0.02354 0.37665 0.38884 0.03453 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00015 -0.00010 -0.01233 0.01396 0.45140 6 3S 0.00184 0.00205 0.39181 0.40338 0.02460 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00008 -0.00006 -0.00585 0.00768 0.31805 10 4XX -0.00542 -0.00548 -0.00615 -0.00600 0.00277 11 4YY -0.00542 -0.00548 -0.00615 -0.00600 0.00277 12 4ZZ -0.00545 -0.00544 -0.00511 -0.00780 -0.00358 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 0.70221 -0.70219 -0.16241 0.16643 -0.01133 17 2S 0.02360 -0.02354 0.37665 -0.38884 0.03453 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00015 -0.00010 0.01233 0.01396 -0.45140 21 3S 0.00184 -0.00205 0.39181 -0.40338 0.02460 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00008 -0.00006 0.00585 0.00768 -0.31805 25 4XX -0.00542 0.00548 -0.00615 0.00600 0.00277 26 4YY -0.00542 0.00548 -0.00615 0.00600 0.00277 27 4ZZ -0.00545 0.00544 -0.00511 0.00780 -0.00358 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 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.28794 -0.28794 -0.23452 -0.23452 -0.20251 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.01320 2 2S 0.00000 0.00000 0.00000 0.00000 -0.04652 3 2PX 0.00000 0.46571 0.00000 0.48245 0.00000 4 2PY 0.46571 0.00000 0.48245 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.50311 6 3S 0.00000 0.00000 0.00000 0.00000 -0.01791 7 3PX 0.00000 0.33390 0.00000 0.33263 0.00000 8 3PY 0.33390 0.00000 0.33263 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.34770 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00422 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00422 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00273 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00259 0.00000 0.00245 0.00000 15 4YZ -0.00259 0.00000 0.00245 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.01320 17 2S 0.00000 0.00000 0.00000 0.00000 0.04652 18 2PX 0.00000 0.46571 0.00000 -0.48245 0.00000 19 2PY 0.46571 0.00000 -0.48245 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.50311 21 3S 0.00000 0.00000 0.00000 0.00000 0.01791 22 3PX 0.00000 0.33390 0.00000 -0.33263 0.00000 23 3PY 0.33390 0.00000 -0.33263 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.34770 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00422 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00422 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00273 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00259 0.00000 0.00245 0.00000 30 4YZ 0.00259 0.00000 0.00245 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGU)--V (SGG)--V Eigenvalues -- 0.55533 0.60630 0.60630 0.63599 0.65358 1 1 N 1S 0.02076 0.00000 0.00000 0.01197 0.00099 2 2S -0.67536 0.00000 0.00000 -0.64591 -0.52504 3 2PX 0.00000 0.00000 -0.67665 0.00000 0.00000 4 2PY 0.00000 -0.67665 0.00000 0.00000 0.00000 5 2PZ 0.40720 0.00000 0.00000 -0.45543 -0.54927 6 3S 0.88812 0.00000 0.00000 0.90059 0.80897 7 3PX 0.00000 0.00000 0.72032 0.00000 0.00000 8 3PY 0.00000 0.72032 0.00000 0.00000 0.00000 9 3PZ -0.32629 0.00000 0.00000 0.53917 0.56931 10 4XX -0.14576 0.00000 0.00000 -0.13212 -0.11160 11 4YY -0.14576 0.00000 0.00000 -0.13212 -0.11160 12 4ZZ -0.09782 0.00000 0.00000 -0.12122 -0.12618 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01384 0.00000 0.00000 15 4YZ 0.00000 -0.01384 0.00000 0.00000 0.00000 16 2 N 1S 0.02076 0.00000 0.00000 -0.01197 0.00099 17 2S -0.67536 0.00000 0.00000 0.64591 -0.52504 18 2PX 0.00000 0.00000 -0.67665 0.00000 0.00000 19 2PY 0.00000 -0.67665 0.00000 0.00000 0.00000 20 2PZ -0.40720 0.00000 0.00000 -0.45543 0.54927 21 3S 0.88812 0.00000 0.00000 -0.90059 0.80897 22 3PX 0.00000 0.00000 0.72032 0.00000 0.00000 23 3PY 0.00000 0.72032 0.00000 0.00000 0.00000 24 3PZ 0.32629 0.00000 0.00000 0.53917 -0.56931 25 4XX -0.14576 0.00000 0.00000 0.13212 -0.11160 26 4YY -0.14576 0.00000 0.00000 0.13212 -0.11160 27 4ZZ -0.09782 0.00000 0.00000 0.12122 -0.12618 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01384 0.00000 0.00000 30 4YZ 0.00000 0.01384 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V Eigenvalues -- 0.69340 0.69340 0.94919 1.66376 1.67236 1 1 N 1S 0.00000 0.00000 -0.00796 -0.00593 0.00000 2 2S 0.00000 0.00000 -0.68181 0.06598 0.00000 3 2PX 0.00000 -0.68023 0.00000 0.00000 0.00000 4 2PY -0.68023 0.00000 0.00000 0.00000 -0.01922 5 2PZ 0.00000 0.00000 0.51119 -0.04606 0.00000 6 3S 0.00000 0.00000 1.09354 -0.04185 0.00000 7 3PX 0.00000 0.79766 0.00000 0.00000 0.00000 8 3PY 0.79766 0.00000 0.00000 0.00000 0.03013 9 3PZ 0.00000 0.00000 -0.82217 0.06604 0.00000 10 4XX 0.00000 0.00000 -0.06303 -0.36360 0.00000 11 4YY 0.00000 0.00000 -0.06303 -0.36360 0.00000 12 4ZZ 0.00000 0.00000 -0.25578 0.69503 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01970 0.00000 0.00000 0.00000 15 4YZ 0.01970 0.00000 0.00000 0.00000 0.70680 16 2 N 1S 0.00000 0.00000 0.00796 -0.00593 0.00000 17 2S 0.00000 0.00000 0.68181 0.06598 0.00000 18 2PX 0.00000 0.68023 0.00000 0.00000 0.00000 19 2PY 0.68023 0.00000 0.00000 0.00000 -0.01922 20 2PZ 0.00000 0.00000 0.51119 0.04606 0.00000 21 3S 0.00000 0.00000 -1.09354 -0.04185 0.00000 22 3PX 0.00000 -0.79766 0.00000 0.00000 0.00000 23 3PY -0.79766 0.00000 0.00000 0.00000 0.03013 24 3PZ 0.00000 0.00000 -0.82217 -0.06604 0.00000 25 4XX 0.00000 0.00000 0.06303 -0.36360 0.00000 26 4YY 0.00000 0.00000 0.06303 -0.36360 0.00000 27 4ZZ 0.00000 0.00000 0.25578 0.69503 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01970 0.00000 0.00000 0.00000 30 4YZ 0.01970 0.00000 0.00000 0.00000 -0.70680 21 22 23 24 25 (PIU)--V (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- Eigenvalues -- 1.67236 1.67477 1.67478 1.67636 1.67637 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.01922 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.03013 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.61236 0.00000 0.61239 11 4YY 0.00000 0.00000 -0.61236 0.00000 -0.61239 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.70709 0.00000 0.70712 0.00000 14 4XZ 0.70680 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX -0.01922 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.03013 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.61236 0.00000 -0.61239 26 4YY 0.00000 0.00000 -0.61236 0.00000 0.61239 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.70709 0.00000 -0.70712 0.00000 29 4XZ -0.70680 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 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 1.68550 1.68550 1.77006 3.17268 3.27363 1 1 N 1S 0.00000 0.00000 0.01151 -0.27380 -0.29075 2 2S 0.00000 0.00000 -0.23377 1.08318 0.98184 3 2PX 0.00000 0.02614 0.00000 0.00000 0.00000 4 2PY 0.02614 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.14223 -0.00312 0.06790 6 3S 0.00000 0.00000 0.23097 0.95380 1.24513 7 3PX 0.00000 -0.04094 0.00000 0.00000 0.00000 8 3PY -0.04094 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.26529 0.03387 -0.17806 10 4XX 0.00000 0.00000 -0.32666 -0.89209 -0.99341 11 4YY 0.00000 0.00000 -0.32666 -0.89209 -0.99341 12 4ZZ 0.00000 0.00000 0.72127 -0.93652 -0.88217 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.70727 0.00000 0.00000 0.00000 15 4YZ 0.70727 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.01151 -0.27380 0.29075 17 2S 0.00000 0.00000 0.23377 1.08318 -0.98184 18 2PX 0.00000 -0.02614 0.00000 0.00000 0.00000 19 2PY -0.02614 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.14223 0.00312 0.06790 21 3S 0.00000 0.00000 -0.23097 0.95380 -1.24513 22 3PX 0.00000 0.04094 0.00000 0.00000 0.00000 23 3PY 0.04094 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.26529 -0.03387 -0.17806 25 4XX 0.00000 0.00000 0.32666 -0.89209 0.99341 26 4YY 0.00000 0.00000 0.32666 -0.89209 0.99341 27 4ZZ 0.00000 0.00000 -0.72127 -0.93652 0.88217 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.70727 0.00000 0.00000 0.00000 30 4YZ 0.70727 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.08075 2 2S -0.18634 0.59073 3 2PX 0.00000 0.00000 0.43376 4 2PY 0.00000 0.00000 0.00000 0.43376 5 2PZ -0.01123 0.03273 0.00000 0.00000 0.40822 6 3S -0.25662 0.61074 0.00000 0.00000 0.02381 7 3PX 0.00000 0.00000 0.31100 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31100 0.00000 9 3PZ -0.00784 0.02353 0.00000 0.00000 0.28750 10 4XX -0.01137 -0.00962 0.00000 0.00000 0.00249 11 4YY -0.01137 -0.00962 0.00000 0.00000 0.00249 12 4ZZ -0.01096 -0.01068 0.00000 0.00000 -0.00332 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00241 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00241 0.00000 16 2 N 1S -0.00235 0.00639 0.00000 0.00000 -0.00164 17 2S 0.00639 -0.01629 0.00000 0.00000 0.01102 18 2PX 0.00000 0.00000 0.43376 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.43376 0.00000 20 2PZ 0.00164 -0.01102 0.00000 0.00000 -0.40744 21 3S 0.00615 -0.01687 0.00000 0.00000 0.00128 22 3PX 0.00000 0.00000 0.31100 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31100 0.00000 24 3PZ 0.00256 -0.01159 0.00000 0.00000 -0.28707 25 4XX 0.00002 0.00023 0.00000 0.00000 0.00282 26 4YY 0.00002 0.00023 0.00000 0.00000 0.00282 27 4ZZ -0.00087 0.00197 0.00000 0.00000 -0.00289 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00241 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00241 0.00000 6 7 8 9 10 6 3S 0.63370 7 3PX 0.00000 0.22298 8 3PY 0.00000 0.00000 0.22298 9 3PZ 0.01726 0.00000 0.00000 0.20250 10 4XX -0.00957 0.00000 0.00000 0.00174 0.00028 11 4YY -0.00957 0.00000 0.00000 0.00174 0.00028 12 4ZZ -0.01052 0.00000 0.00000 -0.00234 0.00026 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00173 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00173 0.00000 0.00000 16 2 N 1S 0.00615 0.00000 0.00000 -0.00256 0.00002 17 2S -0.01687 0.00000 0.00000 0.01159 0.00023 18 2PX 0.00000 0.31100 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.31100 0.00000 0.00000 20 2PZ -0.00128 0.00000 0.00000 -0.28707 -0.00282 21 3S -0.01719 0.00000 0.00000 0.00487 0.00016 22 3PX 0.00000 0.22298 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.22298 0.00000 0.00000 24 3PZ -0.00487 0.00000 0.00000 -0.20226 -0.00192 25 4XX 0.00016 0.00000 0.00000 0.00192 0.00002 26 4YY 0.00016 0.00000 0.00000 0.00192 0.00002 27 4ZZ 0.00212 0.00000 0.00000 -0.00210 -0.00005 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00173 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00173 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00026 0.00032 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 2 N 1S 0.00002 -0.00087 0.00000 0.00000 0.00000 17 2S 0.00023 0.00197 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.00241 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.00241 20 2PZ -0.00282 0.00289 0.00000 0.00000 0.00000 21 3S 0.00016 0.00212 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00173 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00173 24 3PZ -0.00192 0.00210 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00005 0.00000 0.00000 0.00000 26 4YY 0.00002 -0.00005 0.00000 0.00000 0.00000 27 4ZZ -0.00005 -0.00004 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 -0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 17 18 19 20 16 2 N 1S 2.08075 17 2S -0.18634 0.59073 18 2PX 0.00000 0.00000 0.43376 19 2PY 0.00000 0.00000 0.00000 0.43376 20 2PZ 0.01123 -0.03273 0.00000 0.00000 0.40822 21 3S -0.25662 0.61074 0.00000 0.00000 -0.02381 22 3PX 0.00000 0.00000 0.31100 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31100 0.00000 24 3PZ 0.00784 -0.02353 0.00000 0.00000 0.28750 25 4XX -0.01137 -0.00962 0.00000 0.00000 -0.00249 26 4YY -0.01137 -0.00962 0.00000 0.00000 -0.00249 27 4ZZ -0.01096 -0.01068 0.00000 0.00000 0.00332 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00241 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00241 0.00000 21 22 23 24 25 21 3S 0.63370 22 3PX 0.00000 0.22298 23 3PY 0.00000 0.00000 0.22298 24 3PZ -0.01726 0.00000 0.00000 0.20250 25 4XX -0.00957 0.00000 0.00000 -0.00174 0.00028 26 4YY -0.00957 0.00000 0.00000 -0.00174 0.00028 27 4ZZ -0.01052 0.00000 0.00000 0.00234 0.00026 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00173 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00173 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00026 0.00032 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08075 2 2S -0.04141 0.59073 3 2PX 0.00000 0.00000 0.43376 4 2PY 0.00000 0.00000 0.00000 0.43376 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40822 6 3S -0.04411 0.47363 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.16150 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.16150 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14930 10 4XX -0.00057 -0.00612 0.00000 0.00000 0.00000 11 4YY -0.00057 -0.00612 0.00000 0.00000 0.00000 12 4ZZ -0.00055 -0.00679 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00025 21 3S 0.00001 -0.00021 0.00000 0.00000 -0.00002 22 3PX 0.00000 0.00000 0.00231 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00231 0.00000 24 3PZ 0.00001 -0.00052 0.00000 0.00000 0.01588 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 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 6 7 8 9 10 6 3S 0.63370 7 3PX 0.00000 0.22298 8 3PY 0.00000 0.00000 0.22298 9 3PZ 0.00000 0.00000 0.00000 0.20250 10 4XX -0.00641 0.00000 0.00000 0.00000 0.00028 11 4YY -0.00641 0.00000 0.00000 0.00000 0.00009 12 4ZZ -0.00705 0.00000 0.00000 0.00000 0.00009 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 0.00001 0.00000 0.00000 0.00001 0.00000 17 2S -0.00021 0.00000 0.00000 -0.00052 0.00000 18 2PX 0.00000 0.00231 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00231 0.00000 0.00000 20 2PZ -0.00002 0.00000 0.00000 0.01588 0.00000 21 3S -0.00120 0.00000 0.00000 -0.00078 0.00000 22 3PX 0.00000 0.01556 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.01556 0.00000 0.00000 24 3PZ -0.00078 0.00000 0.00000 0.06103 -0.00007 25 4XX 0.00000 0.00000 0.00000 -0.00007 0.00000 26 4YY 0.00000 0.00000 0.00000 -0.00007 0.00000 27 4ZZ 0.00007 0.00000 0.00000 0.00021 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00003 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00009 0.00032 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 21 3S 0.00000 0.00007 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00003 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00003 24 3PZ -0.00007 0.00021 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 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 16 17 18 19 20 16 2 N 1S 2.08075 17 2S -0.04141 0.59073 18 2PX 0.00000 0.00000 0.43376 19 2PY 0.00000 0.00000 0.00000 0.43376 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40822 21 3S -0.04411 0.47363 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.16150 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.16150 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14930 25 4XX -0.00057 -0.00612 0.00000 0.00000 0.00000 26 4YY -0.00057 -0.00612 0.00000 0.00000 0.00000 27 4ZZ -0.00055 -0.00679 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 0.63370 22 3PX 0.00000 0.22298 23 3PY 0.00000 0.00000 0.22298 24 3PZ 0.00000 0.00000 0.00000 0.20250 25 4XX -0.00641 0.00000 0.00000 0.00000 0.00028 26 4YY -0.00641 0.00000 0.00000 0.00000 0.00009 27 4ZZ -0.00705 0.00000 0.00000 0.00000 0.00009 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 0.00028 27 4ZZ 0.00009 0.00032 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 Gross orbital populations: 1 1 1 N 1S 1.99355 2 2S 1.00318 3 2PX 0.59759 4 2PY 0.59759 5 2PZ 0.57363 6 3S 1.04121 7 3PX 0.40237 8 3PY 0.40237 9 3PZ 0.42748 10 4XX -0.01271 11 4YY -0.01271 12 4ZZ -0.01363 13 4XY 0.00000 14 4XZ 0.00004 15 4YZ 0.00004 16 2 N 1S 1.99355 17 2S 1.00318 18 2PX 0.59759 19 2PY 0.59759 20 2PZ 0.57363 21 3S 1.04121 22 3PX 0.40237 23 3PY 0.40237 24 3PZ 0.42748 25 4XX -0.01271 26 4YY -0.01271 27 4ZZ -0.01363 28 4XY 0.00000 29 4XZ 0.00004 30 4YZ 0.00004 Condensed to atoms (all electrons): 1 2 1 N 6.870427 0.129573 2 N 0.129573 6.870427 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): = 112.0836 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= -11.1993 YY= -11.1993 ZZ= -10.1229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3588 YY= -0.3588 ZZ= 0.7176 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= -9.6467 YYYY= -9.6467 ZZZZ= -122.7601 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2156 XXZZ= -22.2940 YYZZ= -22.2940 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.777422907908D+00 E-N=-2.743717339656D+02 KE= 1.075271965044D+02 Symmetry AG KE= 5.177912487329D+01 Symmetry B1G KE= 2.490945008079D-34 Symmetry B2G KE= 1.023660830827D-31 Symmetry B3G KE= 2.160860340685D-32 Symmetry AU KE= 2.555989854460D-34 Symmetry B1U KE= 4.875413387046D+01 Symmetry B2U KE= 3.496968880319D+00 Symmetry B3U KE= 3.496968880319D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.518563 21.978369 2 (SGU)--O -14.518534 21.978089 3 (SGG)--O -0.763943 2.252303 4 (SGU)--O -0.740765 2.398978 5 (SGG)--O -0.310851 1.658890 6 (PIU)--O -0.287944 1.748484 7 (PIU)--O -0.287944 1.748484 8 (PIG)--V -0.234522 1.862584 9 (PIG)--V -0.234522 1.862584 10 (SGU)--V -0.202511 2.038541 11 (SGG)--V 0.555327 2.140926 12 (PIU)--V 0.606298 2.563443 13 (PIU)--V 0.606298 2.563443 14 (SGU)--V 0.635989 2.157842 15 (SGG)--V 0.653575 2.318278 16 (PIG)--V 0.693398 2.609909 17 (PIG)--V 0.693398 2.609909 18 (SGU)--V 0.949192 2.446720 19 (SGG)--V 1.663764 2.795448 20 (PIU)--V 1.672363 2.796460 21 (PIU)--V 1.672363 2.796460 22 (DLTG)--V 1.674772 2.799652 23 (DLTG)--V 1.674780 2.799652 24 (DLTU)--V 1.676357 2.800348 25 (DLTU)--V 1.676365 2.800348 26 (PIG)--V 1.685496 2.809460 27 (PIG)--V 1.685496 2.809460 28 (SGU)--V 1.770064 2.975522 29 (SGG)--V 3.172682 8.536175 30 (SGU)--V 3.273634 8.748211 Total kinetic energy from orbitals= 1.075271965044D+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: JFIELD_N2_OPTF_POP Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 2.00000 -14.51468 2 N 1 S Val( 2S) 1.99744 -0.75503 3 N 1 S Ryd( 4S) 0.00000 2.61465 4 N 1 S Ryd( 3S) 0.00000 1.29008 5 N 1 px Val( 2p) 0.99999 -0.26120 6 N 1 px Ryd( 3p) 0.00000 0.65091 7 N 1 py Val( 2p) 0.99999 -0.26120 8 N 1 py Ryd( 3p) 0.00000 0.65091 9 N 1 pz Val( 2p) 1.00252 -0.25779 10 N 1 pz Ryd( 3p) 0.00001 0.73669 11 N 1 dxy Ryd( 3d) 0.00000 1.67556 12 N 1 dxz Ryd( 3d) 0.00001 1.67784 13 N 1 dyz Ryd( 3d) 0.00001 1.67784 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.67557 15 N 1 dz2 Ryd( 3d) 0.00002 1.69561 16 N 2 S Cor( 1S) 2.00000 -14.51468 17 N 2 S Val( 2S) 1.99744 -0.75503 18 N 2 S Ryd( 4S) 0.00000 2.61465 19 N 2 S Ryd( 3S) 0.00000 1.29008 20 N 2 px Val( 2p) 0.99999 -0.26120 21 N 2 px Ryd( 3p) 0.00000 0.65091 22 N 2 py Val( 2p) 0.99999 -0.26120 23 N 2 py Ryd( 3p) 0.00000 0.65091 24 N 2 pz Val( 2p) 1.00252 -0.25779 25 N 2 pz Ryd( 3p) 0.00001 0.73669 26 N 2 dxy Ryd( 3d) 0.00000 1.67556 27 N 2 dxz Ryd( 3d) 0.00001 1.67784 28 N 2 dyz Ryd( 3d) 0.00001 1.67784 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.67557 30 N 2 dz2 Ryd( 3d) 0.00002 1.69561 WARNING: Population inversion found on atom N 1 Population inversion found on atom N 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 2.00000 4.99994 0.00006 7.00000 N 2 0.00000 2.00000 4.99994 0.00006 7.00000 ======================================================================= * Total * 0.00000 4.00000 9.99988 0.00012 14.00000 Natural Population -------------------------------------------------------- Core 4.00000 (100.0000% of 4) Valence 9.99988 ( 99.9988% of 10) Natural Minimal Basis 13.99988 ( 99.9991% of 14) Natural Rydberg Basis 0.00012 ( 0.0009% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 2.00)2p( 3.00) N 2 [core]2S( 2.00)2p( 3.00) 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 13.99999 0.00001 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.00000 (100.000% of 4) Valence Lewis 9.99999 (100.000% of 10) ================== ============================ Total Lewis 13.99999 (100.000% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00001 ( 0.000% of 14) ================== ============================ Total non-Lewis 0.00001 ( 0.000% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0018 0.0000 0.0000 0.0000 0.0000 0.0030 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.26%)p99.99( 99.74%)d 0.01( 0.00%) 0.0000 0.0505 0.0012 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9987 0.0036 0.0000 0.0000 0.0000 0.0000 0.0041 ( 50.00%) 0.7071* N 2 s( 0.26%)p99.99( 99.74%)d 0.01( 0.00%) 0.0000 0.0505 0.0012 -0.0003 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0041 4. (2.00000) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) LP ( 1) N 1 s( 99.74%)p 0.00( 0.26%)d 0.00( 0.00%) 0.0000 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0505 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0007 7. (2.00000) LP ( 1) N 2 s( 99.74%)p 0.00( 0.26%)d 0.00( 0.00%) 0.0000 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0505 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0007 8. (0.00000) RY*( 1) N 1 s(100.00%)p 0.00( 0.00%) 9. (0.00000) RY*( 2) N 1 s(100.00%)p 0.00( 0.00%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%) 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 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 1) N 2 s(100.00%)p 0.00( 0.00%) 19. (0.00000) RY*( 2) N 2 s(100.00%)p 0.00( 0.00%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 5) N 2 s( 0.00%)p 1.00(100.00%) 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 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.26%)p99.99( 99.74%)d 0.01( 0.00%) ( 50.00%) -0.7071* N 2 s( 0.26%)p99.99( 99.74%)d 0.01( 0.00%) 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 ======================================================================================== 1. BD ( 1) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 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 None above threshold 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 -0.28794 2. BD ( 2) N 1 - N 2 2.00000 -0.28794 3. BD ( 3) N 1 - N 2 2.00000 -0.31512 4. CR ( 1) N 1 2.00000 -14.51468 5. CR ( 1) N 2 2.00000 -14.51468 6. LP ( 1) N 1 2.00000 -0.75408 7. LP ( 1) N 2 2.00000 -0.75408 8. RY*( 1) N 1 0.00000 2.61463 9. RY*( 2) N 1 0.00000 1.29008 10. RY*( 3) N 1 0.00000 0.65090 11. RY*( 4) N 1 0.00000 0.65090 12. RY*( 5) N 1 0.00000 0.73668 13. RY*( 6) N 1 0.00000 1.67556 14. RY*( 7) N 1 0.00000 1.67782 15. RY*( 8) N 1 0.00000 1.67782 16. RY*( 9) N 1 0.00000 1.67557 17. RY*( 10) N 1 0.00000 1.69560 18. RY*( 1) N 2 0.00000 2.61463 19. RY*( 2) N 2 0.00000 1.29008 20. RY*( 3) N 2 0.00000 0.65090 21. RY*( 4) N 2 0.00000 0.65090 22. RY*( 5) N 2 0.00000 0.73668 23. RY*( 6) N 2 0.00000 1.67556 24. RY*( 7) N 2 0.00000 1.67782 25. RY*( 8) N 2 0.00000 1.67782 26. RY*( 9) N 2 0.00000 1.67557 27. RY*( 10) N 2 0.00000 1.69560 28. BD*( 1) N 1 - N 2 0.00000 -0.23441 29. BD*( 2) N 1 - N 2 0.00000 -0.23441 30. BD*( 3) N 1 - N 2 0.00000 -0.20227 ------------------------------- Total Lewis 13.99999 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00001 ( 0.0000%) ------------------------------- 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 0.083039319 -0.000512622 0.000007083 2 7 -0.083039319 0.000512622 -0.000007083 ------------------------------------------------------------------- Cartesian Forces: Max 0.083039319 RMS 0.047943687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083040902 RMS 0.083040902 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 0.02864 ITU= 0 Eigenvalues --- 0.02864 RFO step: Lambda=-6.99453549D-02 EMin= 2.86429129D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.01155 -0.08304 0.00000 -0.30000 -0.30000 4.71155 Item Value Threshold Converged? Maximum Force 0.083041 0.000450 NO RMS Force 0.083041 0.000300 NO Maximum Displacement 0.149997 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-2.362334D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.277899 1.445182 0.000007 2 7 0 0.215296 1.429791 0.000219 --------------------------------------------------------------------- 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 1.246621 2 7 0 0.000000 0.000000 -1.246621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.6116721 11.6116721 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 10.3999844131 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= 1.05D-01 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\jef15\IMM2\JField_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) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (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=995001. 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) = -108.953576286 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0137 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 0.102046069 -0.000629955 0.000008704 2 7 -0.102046069 0.000629955 -0.000008704 ------------------------------------------------------------------- Cartesian Forces: Max 0.102046069 RMS 0.058917448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.102048013 RMS 0.102048013 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= -2.77D-02 DEPred=-2.36D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.17D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 -0.06336 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06336 RFO step: Lambda=-1.38530406D-01 EMin=-6.33570386D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.30453785 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.10453785 Iteration 3 RMS(Cart)= 0.07391942 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71155 -0.10205 0.00000 -0.50454 -0.50454 4.20701 Item Value Threshold Converged? Maximum Force 0.102048 0.000450 NO RMS Force 0.102048 0.000300 NO Maximum Displacement 0.252264 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-5.955112D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.144407 1.444358 0.000018 2 7 0 0.081803 1.430615 0.000208 --------------------------------------------------------------------- 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 1.113126 2 7 0 0.000000 0.000000 -1.113126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.5638077 14.5638077 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 11.6472333305 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= 8.77D-02 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\jef15\IMM2\JField_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) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (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=995001. 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) = -109.015191620 A.U. after 9 cycles NFock= 9 Conv=0.10D-08 -V/T= 2.0149 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 0.144698407 -0.000893258 0.000012343 2 7 -0.144698407 0.000893258 -0.000012343 ------------------------------------------------------------------- Cartesian Forces: Max 0.144698407 RMS 0.083543256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.144701164 RMS 0.144701164 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.16D-02 DEPred=-5.96D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 1.03D+00 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 -0.08454 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.08454 RFO step: Lambda=-1.93018123D-01 EMin=-8.45390509D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.64852814 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.44852814 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.24852814 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.04852814 Iteration 5 RMS(Cart)= 0.03431458 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.45D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20701 -0.14470 0.00000 -0.84853 -0.84853 3.35848 Item Value Threshold Converged? Maximum Force 0.144701 0.000450 NO RMS Force 0.144701 0.000300 NO Maximum Displacement 0.424256 0.001800 NO RMS Displacement 0.600000 0.001200 NO Predicted change in Energy=-1.532171D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.919900 1.442972 0.000037 2 7 0 -0.142703 1.432001 0.000189 --------------------------------------------------------------------- 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 0.888615 2 7 0 0.000000 0.000000 -0.888615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 22.8526271 22.8526271 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 14.5899355555 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= 4.61D-02 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\jef15\IMM2\JField_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) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (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=995001. 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) = -109.180901769 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0170 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 0.252994464 -0.001561796 0.000021580 2 7 -0.252994464 0.001561796 -0.000021580 ------------------------------------------------------------------- Cartesian Forces: Max 0.252994464 RMS 0.146069206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.252999285 RMS 0.252999285 Search for a local minimum. Step number 4 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 3 4 DE= -1.66D-01 DEPred=-1.53D-01 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 1.08D+00 RLast= 8.49D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R1 -0.12763 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.12763 RFO step: Lambda=-3.24738695D-01 EMin=-1.27630560D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80000000 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60000000 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40000000 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20000000 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.29D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35848 -0.25300 0.00000 -1.00000 -1.00000 2.35848 Item Value Threshold Converged? Maximum Force 0.252999 0.000450 NO RMS Force 0.252999 0.000300 NO Maximum Displacement 0.499990 0.001800 NO RMS Displacement 0.707107 0.001200 NO Predicted change in Energy=-3.168146D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.655317 1.441339 0.000060 2 7 0 -0.407287 1.433634 0.000166 --------------------------------------------------------------------- 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 0.624027 2 7 0 0.000000 0.000000 -0.624027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 46.3401378 46.3401378 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 20.7760971611 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= 1.11D-02 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\jef15\IMM2\JField_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) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (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=995001. 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) = -109.482302123 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0149 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 0.261635253 -0.001615138 0.000022317 2 7 -0.261635253 0.001615138 -0.000022317 ------------------------------------------------------------------- Cartesian Forces: Max 0.261635253 RMS 0.151058063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.261640239 RMS 0.261640239 Search for a local minimum. Step number 5 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 4 5 DE= -3.01D-01 DEPred=-3.17D-01 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.4000D+00 3.0000D+00 Trust test= 9.51D-01 RLast= 1.00D+00 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R1 -0.00864 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.00864 RFO step: Lambda=-2.65996386D-01 EMin=-8.64095407D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80000000 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60000000 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40000000 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20000000 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.45D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35848 -0.26164 0.00000 -1.00000 -1.00000 1.35848 Item Value Threshold Converged? Maximum Force 0.261640 0.000450 NO RMS Force 0.261640 0.000300 NO Maximum Displacement 0.499990 0.001800 NO RMS Displacement 0.707107 0.001200 NO Predicted change in Energy=-2.659607D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.390733 1.439705 0.000082 2 7 0 -0.671870 1.435268 0.000144 --------------------------------------------------------------------- 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 0.359438 2 7 0 0.000000 0.000000 -0.359438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 139.6739271 139.6739271 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 36.0697372970 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= 6.77D-04 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\jef15\IMM2\JField_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) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (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=995001. 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) = -108.335261010 A.U. after 10 cycles NFock= 10 Conv=0.29D-09 -V/T= 1.9518 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 -5.115285348 0.031577896 -0.000436332 2 7 5.115285348 -0.031577896 0.000436332 ------------------------------------------------------------------- Cartesian Forces: Max 5.115285348 RMS 2.953367657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 5.115382835 RMS 5.115382835 Search for a local minimum. Step number 6 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 6 5 DE= 1.15D+00 DEPred=-2.66D-01 R=-4.31D+00 Trust test=-4.31D+00 RLast= 1.00D+00 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R1 5.37702 ITU= -1 1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66529. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.46529280 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.26529280 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.06529280 Iteration 4 RMS(Cart)= 0.04616898 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.01D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.35848 5.11538 0.66529 0.00000 0.66529 2.02377 Item Value Threshold Converged? Maximum Force 5.115383 0.000450 NO RMS Force 5.115383 0.000300 NO Maximum Displacement 0.332640 0.001800 NO RMS Displacement 0.470433 0.001200 NO Predicted change in Energy=-1.066212D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.566759 1.440792 0.000067 2 7 0 -0.495845 1.434181 0.000159 --------------------------------------------------------------------- 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 0.535467 2 7 0 0.000000 0.000000 -0.535467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 62.9358693 62.9358693 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 24.2122095957 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= 5.45D-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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\IMM2\JField_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. 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 (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (SGG) Virtual (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (SGG) (PIG) (PIG) (?A) (PIG) (PIG) (DLTU) (?A) (?A) (DLTU) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.520419466 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0077 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 -0.118350822 0.000730608 -0.000010095 2 7 0.118350822 -0.000730608 0.000010095 ------------------------------------------------------------------- Cartesian Forces: Max 0.118350822 RMS 0.068331181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.118353078 RMS 0.118353078 Search for a local minimum. Step number 7 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 6 7 The second derivative matrix: R1 R1 7.51102 ITU= 0 -1 Use linear search instead of GDIIS. Eigenvalues --- 7.51102 RFO step: Lambda= 0.00000000D+00 EMin= 7.51102334D+00 Quartic linear search produced a step of 0.27419. Iteration 1 RMS(Cart)= 0.12898939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.99D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02377 0.11835 0.18242 0.00000 0.18242 2.20619 Item Value Threshold Converged? Maximum Force 0.118353 0.000450 NO RMS Force 0.118353 0.000300 NO Maximum Displacement 0.091208 0.001800 NO RMS Displacement 0.128989 0.001200 NO Predicted change in Energy=-1.033806D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.615024 1.441090 0.000063 2 7 0 -0.447580 1.433883 0.000163 --------------------------------------------------------------------- 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 0.583733 2 7 0 0.000000 0.000000 -0.583733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 52.9584632 52.9584632 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 22.2102268408 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= 8.18D-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\jef15\IMM2\JField_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=995001. 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) = -109.514645454 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0125 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 0.150352168 -0.000928160 0.000012825 2 7 -0.150352168 0.000928160 -0.000012825 ------------------------------------------------------------------- Cartesian Forces: Max 0.150352168 RMS 0.086807519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.150355034 RMS 0.150355034 Search for a local minimum. Step number 8 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 8 7 DE= 5.77D-03 DEPred=-1.03D-01 R=-5.59D-02 Trust test=-5.59D-02 RLast= 1.82D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R1 1.47303 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64128. Iteration 1 RMS(Cart)= 0.08271834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20619 -0.15036 -0.11698 0.00000 -0.11698 2.08921 Item Value Threshold Converged? Maximum Force 0.150355 0.000450 NO RMS Force 0.150355 0.000300 NO Maximum Displacement 0.058490 0.001800 NO RMS Displacement 0.082718 0.001200 NO Predicted change in Energy=-1.735778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.584072 1.440899 0.000066 2 7 0 -0.478531 1.434074 0.000160 --------------------------------------------------------------------- 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 0.552781 2 7 0 0.000000 0.000000 -0.552781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0551217 59.0551217 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 23.4538472228 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\IMM2\JField_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. 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 (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (SGG) Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (?A) (PIG) (PIG) (DLTU) (?A) (?A) (DLTU) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.524128664 A.U. after 7 cycles NFock= 7 Conv=0.92D-09 -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 0.000195275 -0.000001205 0.000000017 2 7 -0.000195275 0.000001205 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195275 RMS 0.000112744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000195279 RMS 0.000195279 Search for a local minimum. Step number 9 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 8 9 The second derivative matrix: R1 R1 1.28362 ITU= 0 -1 Use linear search instead of GDIIS. Eigenvalues --- 1.28362 RFO step: Lambda= 0.00000000D+00 EMin= 1.28362074D+00 Quartic linear search produced a step of 0.00105. Iteration 1 RMS(Cart)= 0.00008671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.33D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08921 -0.00020 -0.00012 0.00000 -0.00012 2.08909 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000195 0.000300 YES Maximum Displacement 0.000061 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.429529D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1056 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.584072 1.440899 0.000066 2 7 0 -0.478531 1.434074 0.000160 --------------------------------------------------------------------- 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 0.552781 2 7 0 0.000000 0.000000 -0.552781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0551217 59.0551217 ********************************************************************** 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 -- -14.44678 -14.44513 -1.12380 -0.55344 -0.46238 Alpha occ. eigenvalues -- -0.46238 -0.42687 Alpha virt. eigenvalues -- -0.02415 -0.02415 0.41363 0.59107 0.60591 Alpha virt. eigenvalues -- 0.60591 0.64005 0.75114 0.75114 0.78512 Alpha virt. eigenvalues -- 1.23885 1.44993 1.44993 1.54794 1.54794 Alpha virt. eigenvalues -- 1.93897 1.93897 2.40428 2.59363 2.59363 Alpha virt. eigenvalues -- 2.81661 3.28939 3.58813 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44678 -14.44513 -1.12380 -0.55344 -0.46238 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15235 0.00000 2 2S 0.02476 0.02456 0.33962 0.33498 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.07892 4 2PY 0.00000 0.00000 0.00000 0.00000 0.44667 5 2PZ -0.00120 -0.00217 -0.22969 0.21416 0.00000 6 3S 0.00196 0.00542 0.19063 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.04076 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23066 9 3PZ 0.00043 -0.00156 -0.03272 0.06239 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00124 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00124 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 0.00675 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03819 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15235 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33498 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.07892 19 2PY 0.00000 0.00000 0.00000 0.00000 0.44667 20 2PZ 0.00120 -0.00217 0.22969 0.21416 0.00000 21 3S 0.00196 -0.00542 0.19063 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.04076 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23066 24 3PZ -0.00043 -0.00156 0.03272 0.06239 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00124 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00124 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 -0.00675 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03819 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46238 -0.42687 -0.02415 -0.02415 0.41363 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24495 3 2PX 0.44667 0.00000 0.34092 0.37233 0.00000 4 2PY 0.07892 0.00000 0.37233 -0.34092 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12338 6 3S 0.00000 0.34073 0.00000 0.00000 3.85217 7 3PX 0.23066 0.00000 0.37784 0.41265 0.00000 8 3PY 0.04076 0.00000 0.41265 -0.37784 0.00000 9 3PZ 0.00000 0.19463 0.00000 0.00000 -2.58321 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 0.04680 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03819 0.00000 0.00894 0.00976 0.00000 15 4YZ -0.00675 0.00000 0.00976 -0.00894 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 -0.24495 18 2PX 0.44667 0.00000 -0.34092 -0.37233 0.00000 19 2PY 0.07892 0.00000 -0.37233 0.34092 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12338 21 3S 0.00000 0.34073 0.00000 0.00000 -3.85217 22 3PX 0.23066 0.00000 -0.37784 -0.41265 0.00000 23 3PY 0.04076 0.00000 -0.41265 0.37784 0.00000 24 3PZ 0.00000 -0.19463 0.00000 0.00000 -2.58321 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 -0.04680 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03819 0.00000 0.00894 0.00976 0.00000 30 4YZ 0.00675 0.00000 0.00976 -0.00894 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59107 0.60591 0.60591 0.64005 0.75114 1 1 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 2 2S 0.45998 0.00000 0.00000 -0.73275 0.00000 3 2PX 0.00000 0.30482 0.55462 0.00000 0.19652 4 2PY 0.00000 0.55462 -0.30482 0.00000 -0.65670 5 2PZ -0.36274 0.00000 0.00000 -0.37663 0.00000 6 3S -0.31165 0.00000 0.00000 1.03739 0.00000 7 3PX 0.00000 -0.30233 -0.55008 0.00000 -0.34885 8 3PY 0.00000 -0.55008 0.30233 0.00000 1.16570 9 3PZ 0.89033 0.00000 0.00000 0.38371 0.00000 10 4XX 0.04743 0.00000 0.00000 -0.14905 0.00000 11 4YY 0.04743 0.00000 0.00000 -0.14905 0.00000 12 4ZZ 0.15523 0.00000 0.00000 -0.17382 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.04003 -0.07283 0.00000 0.01345 15 4YZ 0.00000 -0.07283 0.04003 0.00000 -0.04495 16 2 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 17 2S 0.45998 0.00000 0.00000 -0.73275 0.00000 18 2PX 0.00000 0.30482 0.55462 0.00000 -0.19652 19 2PY 0.00000 0.55462 -0.30482 0.00000 0.65670 20 2PZ 0.36274 0.00000 0.00000 0.37663 0.00000 21 3S -0.31165 0.00000 0.00000 1.03739 0.00000 22 3PX 0.00000 -0.30233 -0.55008 0.00000 0.34885 23 3PY 0.00000 -0.55008 0.30233 0.00000 -1.16570 24 3PZ -0.89033 0.00000 0.00000 -0.38371 0.00000 25 4XX 0.04743 0.00000 0.00000 -0.14905 0.00000 26 4YY 0.04743 0.00000 0.00000 -0.14905 0.00000 27 4ZZ 0.15523 0.00000 0.00000 -0.17382 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.04003 0.07283 0.00000 0.01345 30 4YZ 0.00000 0.07283 -0.04003 0.00000 -0.04495 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75114 0.78512 1.23885 1.44993 1.44993 1 1 N 1S 0.00000 -0.06535 -0.02258 0.00000 0.00000 2 2S 0.00000 -0.24416 -1.27264 0.00000 0.00000 3 2PX -0.65670 0.00000 0.00000 0.00000 0.00000 4 2PY -0.19652 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72861 0.28302 0.00000 0.00000 6 3S 0.00000 1.24150 6.89631 0.00000 0.00000 7 3PX 1.16570 0.00000 0.00000 0.00000 0.00000 8 3PY 0.34885 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01630 -3.12426 0.00000 0.00000 10 4XX 0.00000 -0.01367 -0.23156 0.00000 0.56506 11 4YY 0.00000 -0.01367 -0.23156 0.00000 -0.56506 12 4ZZ 0.00000 -0.31290 0.01052 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 14 4XZ -0.04495 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.01345 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06535 0.02258 0.00000 0.00000 17 2S 0.00000 0.24416 1.27264 0.00000 0.00000 18 2PX 0.65670 0.00000 0.00000 0.00000 0.00000 19 2PY 0.19652 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72861 0.28302 0.00000 0.00000 21 3S 0.00000 -1.24150 -6.89631 0.00000 0.00000 22 3PX -1.16570 0.00000 0.00000 0.00000 0.00000 23 3PY -0.34885 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01630 -3.12426 0.00000 0.00000 25 4XX 0.00000 0.01367 0.23156 0.00000 0.56506 26 4YY 0.00000 0.01367 0.23156 0.00000 -0.56506 27 4ZZ 0.00000 0.31290 -0.01052 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 29 4XZ -0.04495 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.01345 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54794 1.54794 1.93897 1.93897 2.40428 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12544 2 2S 0.00000 0.00000 0.00000 0.00000 0.34621 3 2PX 0.09397 0.24485 0.00000 0.00000 0.00000 4 2PY 0.24485 -0.09397 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33728 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52839 7 3PX -0.01987 -0.05176 0.00000 0.00000 0.00000 8 3PY -0.05176 0.01987 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56332 10 4XX 0.00000 0.00000 0.00000 0.67399 0.66672 11 4YY 0.00000 0.00000 0.00000 -0.67399 0.66672 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77826 0.00000 0.00000 14 4XZ 0.21468 0.55938 0.00000 0.00000 0.00000 15 4YZ 0.55938 -0.21468 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12544 17 2S 0.00000 0.00000 0.00000 0.00000 0.34621 18 2PX 0.09397 0.24485 0.00000 0.00000 0.00000 19 2PY 0.24485 -0.09397 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33728 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52839 22 3PX -0.01987 -0.05176 0.00000 0.00000 0.00000 23 3PY -0.05176 0.01987 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56332 25 4XX 0.00000 0.00000 0.00000 -0.67399 0.66672 26 4YY 0.00000 0.00000 0.00000 0.67399 0.66672 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77826 0.00000 0.00000 29 4XZ -0.21468 -0.55938 0.00000 0.00000 0.00000 30 4YZ -0.55938 0.21468 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59363 2.59363 2.81661 3.28939 3.58813 1 1 N 1S 0.00000 0.00000 0.00111 -0.24615 -0.35226 2 2S 0.00000 0.00000 0.43767 1.27459 0.54807 3 2PX 0.10661 -0.20884 0.00000 0.00000 0.00000 4 2PY -0.20884 -0.10661 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08724 -0.13974 0.41621 6 3S 0.00000 0.00000 3.22484 0.81716 3.95453 7 3PX 0.21981 -0.43058 0.00000 0.00000 0.00000 8 3PY -0.43058 -0.21981 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72699 0.05297 -1.23964 10 4XX 0.00000 0.00000 -0.49822 -0.79691 -1.08153 11 4YY 0.00000 0.00000 -0.49822 -0.79691 -1.08153 12 4ZZ 0.00000 0.00000 1.34847 -1.09197 -1.19449 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.50374 0.98678 0.00000 0.00000 0.00000 15 4YZ 0.98678 0.50374 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00111 -0.24615 0.35226 17 2S 0.00000 0.00000 -0.43767 1.27459 -0.54807 18 2PX -0.10661 0.20884 0.00000 0.00000 0.00000 19 2PY 0.20884 0.10661 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08724 0.13974 0.41621 21 3S 0.00000 0.00000 -3.22484 0.81716 -3.95453 22 3PX -0.21981 0.43058 0.00000 0.00000 0.00000 23 3PY 0.43058 0.21981 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72699 -0.05297 -1.23964 25 4XX 0.00000 0.00000 0.49822 -0.79691 1.08153 26 4YY 0.00000 0.00000 0.49822 -0.79691 1.08153 27 4ZZ 0.00000 0.00000 -1.34847 -1.09197 1.19449 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.50374 0.98678 0.00000 0.00000 0.00000 30 4YZ 0.98678 0.50374 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15415 0.47983 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ -0.05092 0.08421 0.00000 0.00000 0.61853 6 3S -0.25414 0.56012 0.00000 0.00000 0.45426 7 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 9 3PZ -0.03323 0.06061 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 -0.05049 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 -0.01900 0.00000 0.00000 0.08567 17 2S -0.01900 0.02857 0.00000 0.00000 -0.20254 18 2PX 0.00000 0.00000 0.41148 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41148 0.00000 20 2PZ -0.08567 0.20254 0.00000 0.00000 -0.43505 21 3S 0.05658 -0.15708 0.00000 0.00000 -0.00388 22 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 24 3PZ -0.00916 0.02284 0.00000 0.00000 -0.16695 25 4XX 0.00417 -0.00782 0.00000 0.00000 0.00903 26 4YY 0.00417 -0.00782 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 0.87709 7 3PX 0.00000 0.10973 8 3PY 0.00000 0.00000 0.10973 9 3PZ 0.18688 0.00000 0.00000 0.08569 10 4XX -0.00487 0.00000 0.00000 0.00172 0.00052 11 4YY -0.00487 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 0.00916 0.00417 17 2S -0.15708 0.00000 0.00000 -0.02284 -0.00782 18 2PX 0.00000 0.21249 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21249 0.00000 0.00000 20 2PZ 0.00388 0.00000 0.00000 -0.16695 -0.00903 21 3S -0.26732 0.00000 0.00000 0.05343 -0.00209 22 3PX 0.00000 0.10973 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10973 0.00000 0.00000 24 3PZ -0.05343 0.00000 0.00000 -0.07011 -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 -0.00782 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 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.05092 -0.08421 0.00000 0.00000 0.61853 21 3S -0.25414 0.56012 0.00000 0.00000 -0.45426 22 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 24 3PZ 0.03323 -0.06061 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 0.05049 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 0.87709 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 24 3PZ -0.18688 0.00000 0.00000 0.08569 25 4XX -0.00487 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00487 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 0.47983 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61853 6 3S -0.04368 0.43438 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 0.00624 0.00000 0.00000 0.06008 18 2PX 0.00000 0.00000 0.05127 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05127 0.00000 20 2PZ -0.00414 0.06008 0.00000 0.00000 0.14828 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00092 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 0.01288 0.00000 0.00000 0.01990 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00138 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00138 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 0.87709 7 3PX 0.00000 0.10973 8 3PY 0.00000 0.00000 0.10973 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 0.01288 -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 0.00092 0.00000 0.00000 0.01990 -0.00138 21 3S -0.16829 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 -0.00138 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 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61853 21 3S -0.04368 0.43438 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 0.87709 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 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 0.88936 3 2PX 0.63572 4 2PY 0.63572 5 2PZ 0.96483 6 3S 0.98352 7 3PX 0.34579 8 3PY 0.34579 9 3PZ 0.19768 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88936 18 2PX 0.63572 19 2PY 0.63572 20 2PZ 0.96483 21 3S 0.98352 22 3PX 0.34579 23 3PY 0.34579 24 3PZ 0.19768 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450424 0.549576 2 N 0.549576 6.450424 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): = 38.8489 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= -10.0491 YY= -10.0491 ZZ= -11.6071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5193 YY= 0.5193 ZZ= -1.0386 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= -8.0065 YYYY= -8.0065 ZZZZ= -30.5695 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0691 YYZZ= -6.0691 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345384722275D+01 E-N=-3.026316797322D+02 KE= 1.084737041806D+02 Symmetry AG KE= 5.302658627059D+01 Symmetry B1G KE= 6.509465217561D-31 Symmetry B2G KE=-1.048059474990D-16 Symmetry B3G KE=-1.941155253069D-16 Symmetry AU KE= 2.673406181050D-30 Symmetry B1U KE= 4.865768973853D+01 Symmetry B2U KE= 3.394714085728D+00 Symmetry B3U KE= 3.394714085728D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446780 21.954610 2 (SGU)--O -14.445134 21.970866 3 (SGG)--O -1.123797 2.539761 4 (SGU)--O -0.553440 2.357978 5 (PIU)--O -0.462380 1.697357 6 (PIU)--O -0.462380 1.697357 7 (SGG)--O -0.426873 2.018922 8 (PIG)--V -0.024150 2.078660 9 (PIG)--V -0.024150 2.078660 10 (SGU)--V 0.413632 1.621821 11 (SGG)--V 0.591068 1.502030 12 (PIU)--V 0.605912 2.341532 13 (PIU)--V 0.605912 2.341532 14 (SGG)--V 0.640049 2.074516 15 (PIG)--V 0.751143 2.680724 16 (PIG)--V 0.751143 2.680724 17 (SGU)--V 0.785125 3.559805 18 (SGU)--V 1.238846 2.872517 19 (DLTG)--V 1.449932 2.592497 20 (DLTG)--V 1.449932 2.592497 21 (PIU)--V 1.547945 2.994286 22 (PIU)--V 1.547945 2.994286 23 (DLTU)--V 1.938974 3.095220 24 (DLTU)--V 1.938975 3.095220 25 (SGG)--V 2.404284 4.077857 26 (PIG)--V 2.593631 3.925162 27 (PIG)--V 2.593631 3.925162 28 (SGU)--V 2.816608 5.872183 29 (SGG)--V 3.289386 8.513030 30 (SGU)--V 3.588127 9.618630 Total kinetic energy from orbitals= 1.084737041806D+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: JFIELD_N2_OPTF_POP Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23060 2 N 1 S Val( 2S) 1.62485 -0.66458 3 N 1 S Ryd( 3S) 0.02193 0.91129 4 N 1 S Ryd( 4S) 0.00002 3.37464 5 N 1 px Val( 2p) 0.99541 -0.22155 6 N 1 px Ryd( 3p) 0.00004 0.67328 7 N 1 py Val( 2p) 0.99541 -0.22155 8 N 1 py Ryd( 3p) 0.00004 0.67328 9 N 1 pz Val( 2p) 1.34163 -0.18559 10 N 1 pz Ryd( 3p) 0.00667 0.62728 11 N 1 dxy Ryd( 3d) 0.00000 1.69445 12 N 1 dxz Ryd( 3d) 0.00455 2.05432 13 N 1 dyz Ryd( 3d) 0.00455 2.05432 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69445 15 N 1 dz2 Ryd( 3d) 0.00514 2.55310 16 N 2 S Cor( 1S) 1.99975 -14.23060 17 N 2 S Val( 2S) 1.62485 -0.66458 18 N 2 S Ryd( 3S) 0.02193 0.91129 19 N 2 S Ryd( 4S) 0.00002 3.37464 20 N 2 px Val( 2p) 0.99541 -0.22155 21 N 2 px Ryd( 3p) 0.00004 0.67328 22 N 2 py Val( 2p) 0.99541 -0.22155 23 N 2 py Ryd( 3p) 0.00004 0.67328 24 N 2 pz Val( 2p) 1.34163 -0.18559 25 N 2 pz Ryd( 3p) 0.00667 0.62728 26 N 2 dxy Ryd( 3d) 0.00000 1.69445 27 N 2 dxz Ryd( 3d) 0.00455 2.05432 28 N 2 dyz Ryd( 3d) 0.00455 2.05432 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69445 30 N 2 dz2 Ryd( 3d) 0.00514 2.55310 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95731 0.04294 7.00000 N 2 0.00000 1.99975 4.95731 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91462 0.08588 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91462 ( 99.1462% of 10) Natural Minimal Basis 13.91412 ( 99.3866% of 14) Natural Rydberg Basis 0.08588 ( 0.6134% 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 13.98686 0.01314 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 13.98686 ( 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 0.01314 ( 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( 61.83%)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( 61.83%)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( 63.50%)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( 63.50%)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( 46.93%)p 1.08( 50.70%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1141 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 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( 69.07%) 18. (0.00653) RY*( 1) N 2 s( 46.93%)p 1.08( 50.70%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1141 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 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( 69.07%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.83%)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 -1.24049 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46238 3. BD ( 3) N 1 - N 2 2.00000 -0.46238 4. CR ( 1) N 1 1.99975 -14.23129 18(v) 5. CR ( 1) N 2 1.99975 -14.23129 8(v) 6. LP ( 1) N 1 1.99368 -0.63888 18(v) 7. LP ( 1) N 2 1.99368 -0.63888 8(v) 8. RY*( 1) N 1 0.00653 0.73199 9. RY*( 2) N 1 0.00004 1.44201 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 3.33418 13. RY*( 6) N 1 0.00000 1.69445 14. RY*( 7) N 1 0.00000 2.05048 15. RY*( 8) N 1 0.00000 2.05048 16. RY*( 9) N 1 0.00000 1.69445 17. RY*( 10) N 1 0.00000 1.91870 18. RY*( 1) N 2 0.00653 0.73199 19. RY*( 2) N 2 0.00004 1.44201 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 3.33418 23. RY*( 6) N 2 0.00000 1.69445 24. RY*( 7) N 2 0.00000 2.05048 25. RY*( 8) N 2 0.00000 2.05048 26. RY*( 9) N 2 0.00000 1.69445 27. RY*( 10) N 2 0.00000 1.91870 28. BD*( 1) N 1 - N 2 0.00000 0.89816 29. BD*( 2) N 1 - N 2 0.00000 0.02497 30. BD*( 3) N 1 - N 2 0.00000 0.02497 ------------------------------- Total Lewis 13.98686 ( 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-148|FOpt|RB3LYP|6-31G(d,p)|N2|JEF15|29-Feb- 2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine pop=(full,nbo)||JFIELD_N2_OPTF_POP||0,1|N,-1.5840723112,1.4408 990062,0.0000659539|N,-0.4785313388,1.4340742338,0.0001602561||Version =EM64W-G09RevD.01|State=1-SGG|HF=-109.5241287|RMSD=9.159e-010|RMSF=1.1 27e-004|Dipole=0.,0.,0.|Quadrupole=-0.7721629,0.3860594,0.3861035,0.00 71503,-0.0000988,0.0000006|PG=D*H [C*(N1.N1)]||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 29 16:31:59 2016. 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\jef15\IMM2\JField_N2_optf_pop.chk" ------------------ JFIELD_N2_OPTF_POP ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-1.5840723112,1.4408990062,0.0000659539 N,0,-0.4785313388,1.4340742338,0.0001602561 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1056 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 -1.584072 1.440899 0.000066 2 7 0 -0.478531 1.434074 0.000160 --------------------------------------------------------------------- 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 0.552781 2 7 0 0.000000 0.000000 -0.552781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0551217 59.0551217 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 23.4538472228 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\jef15\IMM2\JField_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=995001. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -109.524128664 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 canonical form, NReq=968350. 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 1.98D+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 8.08D-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= 5.38D-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 -- -14.44678 -14.44513 -1.12380 -0.55344 -0.46238 Alpha occ. eigenvalues -- -0.46238 -0.42687 Alpha virt. eigenvalues -- -0.02415 -0.02415 0.41363 0.59107 0.60591 Alpha virt. eigenvalues -- 0.60591 0.64005 0.75114 0.75114 0.78512 Alpha virt. eigenvalues -- 1.23885 1.44993 1.44993 1.54794 1.54794 Alpha virt. eigenvalues -- 1.93897 1.93897 2.40428 2.59363 2.59363 Alpha virt. eigenvalues -- 2.81661 3.28939 3.58813 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44678 -14.44513 -1.12380 -0.55344 -0.46238 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15235 0.00000 2 2S 0.02476 0.02456 0.33962 0.33498 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.07892 4 2PY 0.00000 0.00000 0.00000 0.00000 0.44667 5 2PZ -0.00120 -0.00217 -0.22969 0.21416 0.00000 6 3S 0.00196 0.00542 0.19063 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.04076 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23066 9 3PZ 0.00043 -0.00156 -0.03272 0.06239 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00124 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00124 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 0.00675 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03819 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15235 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33498 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.07892 19 2PY 0.00000 0.00000 0.00000 0.00000 0.44667 20 2PZ 0.00120 -0.00217 0.22969 0.21416 0.00000 21 3S 0.00196 -0.00542 0.19063 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.04076 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23066 24 3PZ -0.00043 -0.00156 0.03272 0.06239 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00124 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00124 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 -0.00675 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03819 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46238 -0.42687 -0.02415 -0.02415 0.41363 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24495 3 2PX 0.44667 0.00000 0.34092 0.37233 0.00000 4 2PY 0.07892 0.00000 0.37233 -0.34092 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12338 6 3S 0.00000 0.34073 0.00000 0.00000 3.85217 7 3PX 0.23066 0.00000 0.37784 0.41265 0.00000 8 3PY 0.04076 0.00000 0.41265 -0.37784 0.00000 9 3PZ 0.00000 0.19463 0.00000 0.00000 -2.58321 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 0.04680 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03819 0.00000 0.00894 0.00976 0.00000 15 4YZ -0.00675 0.00000 0.00976 -0.00894 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 -0.24495 18 2PX 0.44667 0.00000 -0.34092 -0.37233 0.00000 19 2PY 0.07892 0.00000 -0.37233 0.34092 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12338 21 3S 0.00000 0.34073 0.00000 0.00000 -3.85217 22 3PX 0.23066 0.00000 -0.37784 -0.41265 0.00000 23 3PY 0.04076 0.00000 -0.41265 0.37784 0.00000 24 3PZ 0.00000 -0.19463 0.00000 0.00000 -2.58321 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 -0.04680 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03819 0.00000 0.00894 0.00976 0.00000 30 4YZ 0.00675 0.00000 0.00976 -0.00894 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59107 0.60591 0.60591 0.64005 0.75114 1 1 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 2 2S 0.45998 0.00000 0.00000 -0.73275 0.00000 3 2PX 0.00000 0.30482 0.55462 0.00000 0.19652 4 2PY 0.00000 0.55462 -0.30482 0.00000 -0.65670 5 2PZ -0.36274 0.00000 0.00000 -0.37663 0.00000 6 3S -0.31165 0.00000 0.00000 1.03739 0.00000 7 3PX 0.00000 -0.30233 -0.55008 0.00000 -0.34885 8 3PY 0.00000 -0.55008 0.30233 0.00000 1.16570 9 3PZ 0.89033 0.00000 0.00000 0.38371 0.00000 10 4XX 0.04743 0.00000 0.00000 -0.14905 0.00000 11 4YY 0.04743 0.00000 0.00000 -0.14905 0.00000 12 4ZZ 0.15523 0.00000 0.00000 -0.17382 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.04003 -0.07283 0.00000 0.01345 15 4YZ 0.00000 -0.07283 0.04003 0.00000 -0.04495 16 2 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 17 2S 0.45998 0.00000 0.00000 -0.73275 0.00000 18 2PX 0.00000 0.30482 0.55462 0.00000 -0.19652 19 2PY 0.00000 0.55462 -0.30482 0.00000 0.65670 20 2PZ 0.36274 0.00000 0.00000 0.37663 0.00000 21 3S -0.31165 0.00000 0.00000 1.03739 0.00000 22 3PX 0.00000 -0.30233 -0.55008 0.00000 0.34885 23 3PY 0.00000 -0.55008 0.30233 0.00000 -1.16570 24 3PZ -0.89033 0.00000 0.00000 -0.38371 0.00000 25 4XX 0.04743 0.00000 0.00000 -0.14905 0.00000 26 4YY 0.04743 0.00000 0.00000 -0.14905 0.00000 27 4ZZ 0.15523 0.00000 0.00000 -0.17382 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.04003 0.07283 0.00000 0.01345 30 4YZ 0.00000 0.07283 -0.04003 0.00000 -0.04495 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75114 0.78512 1.23885 1.44993 1.44993 1 1 N 1S 0.00000 -0.06535 -0.02258 0.00000 0.00000 2 2S 0.00000 -0.24416 -1.27264 0.00000 0.00000 3 2PX -0.65670 0.00000 0.00000 0.00000 0.00000 4 2PY -0.19652 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72861 0.28302 0.00000 0.00000 6 3S 0.00000 1.24150 6.89631 0.00000 0.00000 7 3PX 1.16570 0.00000 0.00000 0.00000 0.00000 8 3PY 0.34885 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01630 -3.12426 0.00000 0.00000 10 4XX 0.00000 -0.01367 -0.23156 0.00000 0.56506 11 4YY 0.00000 -0.01367 -0.23156 0.00000 -0.56506 12 4ZZ 0.00000 -0.31290 0.01052 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 14 4XZ -0.04495 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.01345 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06535 0.02258 0.00000 0.00000 17 2S 0.00000 0.24416 1.27264 0.00000 0.00000 18 2PX 0.65670 0.00000 0.00000 0.00000 0.00000 19 2PY 0.19652 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72861 0.28302 0.00000 0.00000 21 3S 0.00000 -1.24150 -6.89631 0.00000 0.00000 22 3PX -1.16570 0.00000 0.00000 0.00000 0.00000 23 3PY -0.34885 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01630 -3.12426 0.00000 0.00000 25 4XX 0.00000 0.01367 0.23156 0.00000 0.56506 26 4YY 0.00000 0.01367 0.23156 0.00000 -0.56506 27 4ZZ 0.00000 0.31290 -0.01052 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 29 4XZ -0.04495 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.01345 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54794 1.54794 1.93897 1.93897 2.40428 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12544 2 2S 0.00000 0.00000 0.00000 0.00000 0.34621 3 2PX 0.09397 0.24485 0.00000 0.00000 0.00000 4 2PY 0.24485 -0.09397 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33728 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52839 7 3PX -0.01987 -0.05176 0.00000 0.00000 0.00000 8 3PY -0.05176 0.01987 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56332 10 4XX 0.00000 0.00000 0.00000 0.67399 0.66672 11 4YY 0.00000 0.00000 0.00000 -0.67399 0.66672 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77826 0.00000 0.00000 14 4XZ 0.21468 0.55938 0.00000 0.00000 0.00000 15 4YZ 0.55938 -0.21468 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12544 17 2S 0.00000 0.00000 0.00000 0.00000 0.34621 18 2PX 0.09397 0.24485 0.00000 0.00000 0.00000 19 2PY 0.24485 -0.09397 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33728 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52839 22 3PX -0.01987 -0.05176 0.00000 0.00000 0.00000 23 3PY -0.05176 0.01987 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56332 25 4XX 0.00000 0.00000 0.00000 -0.67399 0.66672 26 4YY 0.00000 0.00000 0.00000 0.67399 0.66672 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77826 0.00000 0.00000 29 4XZ -0.21468 -0.55938 0.00000 0.00000 0.00000 30 4YZ -0.55938 0.21468 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59363 2.59363 2.81661 3.28939 3.58813 1 1 N 1S 0.00000 0.00000 0.00111 -0.24615 -0.35226 2 2S 0.00000 0.00000 0.43767 1.27459 0.54807 3 2PX 0.10661 -0.20884 0.00000 0.00000 0.00000 4 2PY -0.20884 -0.10661 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08724 -0.13974 0.41621 6 3S 0.00000 0.00000 3.22484 0.81716 3.95453 7 3PX 0.21981 -0.43058 0.00000 0.00000 0.00000 8 3PY -0.43058 -0.21981 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72699 0.05297 -1.23964 10 4XX 0.00000 0.00000 -0.49822 -0.79691 -1.08153 11 4YY 0.00000 0.00000 -0.49822 -0.79691 -1.08153 12 4ZZ 0.00000 0.00000 1.34847 -1.09197 -1.19449 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.50374 0.98678 0.00000 0.00000 0.00000 15 4YZ 0.98678 0.50374 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00111 -0.24615 0.35226 17 2S 0.00000 0.00000 -0.43767 1.27459 -0.54807 18 2PX -0.10661 0.20884 0.00000 0.00000 0.00000 19 2PY 0.20884 0.10661 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08724 0.13974 0.41621 21 3S 0.00000 0.00000 -3.22484 0.81716 -3.95453 22 3PX -0.21981 0.43058 0.00000 0.00000 0.00000 23 3PY 0.43058 0.21981 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72699 -0.05297 -1.23964 25 4XX 0.00000 0.00000 0.49822 -0.79691 1.08153 26 4YY 0.00000 0.00000 0.49822 -0.79691 1.08153 27 4ZZ 0.00000 0.00000 -1.34847 -1.09197 1.19449 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.50374 0.98678 0.00000 0.00000 0.00000 30 4YZ 0.98678 0.50374 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15415 0.47983 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ -0.05092 0.08421 0.00000 0.00000 0.61853 6 3S -0.25414 0.56012 0.00000 0.00000 0.45426 7 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 9 3PZ -0.03323 0.06061 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 -0.05049 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 -0.01900 0.00000 0.00000 0.08567 17 2S -0.01900 0.02857 0.00000 0.00000 -0.20254 18 2PX 0.00000 0.00000 0.41148 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41148 0.00000 20 2PZ -0.08567 0.20254 0.00000 0.00000 -0.43505 21 3S 0.05658 -0.15708 0.00000 0.00000 -0.00388 22 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 24 3PZ -0.00916 0.02284 0.00000 0.00000 -0.16695 25 4XX 0.00417 -0.00782 0.00000 0.00000 0.00903 26 4YY 0.00417 -0.00782 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 0.87709 7 3PX 0.00000 0.10973 8 3PY 0.00000 0.00000 0.10973 9 3PZ 0.18688 0.00000 0.00000 0.08569 10 4XX -0.00487 0.00000 0.00000 0.00172 0.00052 11 4YY -0.00487 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 0.00916 0.00417 17 2S -0.15708 0.00000 0.00000 -0.02284 -0.00782 18 2PX 0.00000 0.21249 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21249 0.00000 0.00000 20 2PZ 0.00388 0.00000 0.00000 -0.16695 -0.00903 21 3S -0.26732 0.00000 0.00000 0.05343 -0.00209 22 3PX 0.00000 0.10973 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10973 0.00000 0.00000 24 3PZ -0.05343 0.00000 0.00000 -0.07011 -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 -0.00782 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 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.05092 -0.08421 0.00000 0.00000 0.61853 21 3S -0.25414 0.56012 0.00000 0.00000 -0.45426 22 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 24 3PZ 0.03323 -0.06061 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 0.05049 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 0.87709 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 24 3PZ -0.18688 0.00000 0.00000 0.08569 25 4XX -0.00487 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00487 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 0.47983 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61853 6 3S -0.04368 0.43438 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 0.00624 0.00000 0.00000 0.06008 18 2PX 0.00000 0.00000 0.05127 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05127 0.00000 20 2PZ -0.00414 0.06008 0.00000 0.00000 0.14828 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00092 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 0.01288 0.00000 0.00000 0.01990 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00138 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00138 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 0.87709 7 3PX 0.00000 0.10973 8 3PY 0.00000 0.00000 0.10973 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 0.01288 -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 0.00092 0.00000 0.00000 0.01990 -0.00138 21 3S -0.16829 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 -0.00138 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 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61853 21 3S -0.04368 0.43438 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 0.87709 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 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 0.88936 3 2PX 0.63572 4 2PY 0.63572 5 2PZ 0.96483 6 3S 0.98352 7 3PX 0.34579 8 3PY 0.34579 9 3PZ 0.19768 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88936 18 2PX 0.63572 19 2PY 0.63572 20 2PZ 0.96483 21 3S 0.98352 22 3PX 0.34579 23 3PY 0.34579 24 3PZ 0.19768 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450424 0.549576 2 N 0.549576 6.450424 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): = 38.8489 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= -10.0491 YY= -10.0491 ZZ= -11.6071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5193 YY= 0.5193 ZZ= -1.0386 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= -8.0065 YYYY= -8.0065 ZZZZ= -30.5695 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0691 YYZZ= -6.0691 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345384722275D+01 E-N=-3.026316797322D+02 KE= 1.084737041806D+02 Symmetry AG KE= 5.302658627059D+01 Symmetry B1G KE= 6.547706871707D-31 Symmetry B2G KE= 2.357982249161D-16 Symmetry B3G KE= 1.935427887427D-16 Symmetry AU KE= 2.657071740875D-30 Symmetry B1U KE= 4.865768973853D+01 Symmetry B2U KE= 3.394714085728D+00 Symmetry B3U KE= 3.394714085728D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446780 21.954610 2 (SGU)--O -14.445134 21.970866 3 (SGG)--O -1.123797 2.539761 4 (SGU)--O -0.553440 2.357978 5 (PIU)--O -0.462380 1.697357 6 (PIU)--O -0.462380 1.697357 7 (SGG)--O -0.426873 2.018922 8 (PIG)--V -0.024150 2.078660 9 (PIG)--V -0.024150 2.078660 10 (SGU)--V 0.413632 1.621821 11 (SGG)--V 0.591068 1.502030 12 (PIU)--V 0.605912 2.341532 13 (PIU)--V 0.605912 2.341532 14 (SGG)--V 0.640049 2.074516 15 (PIG)--V 0.751143 2.680724 16 (PIG)--V 0.751143 2.680724 17 (SGU)--V 0.785125 3.559805 18 (SGU)--V 1.238846 2.872517 19 (DLTG)--V 1.449932 2.592497 20 (DLTG)--V 1.449932 2.592497 21 (PIU)--V 1.547945 2.994286 22 (PIU)--V 1.547945 2.994286 23 (DLTU)--V 1.938974 3.095220 24 (DLTU)--V 1.938975 3.095220 25 (SGG)--V 2.404284 4.077857 26 (PIG)--V 2.593631 3.925162 27 (PIG)--V 2.593631 3.925162 28 (SGU)--V 2.816608 5.872183 29 (SGG)--V 3.289386 8.513030 30 (SGU)--V 3.588127 9.618630 Total kinetic energy from orbitals= 1.084737041806D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.335 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.345 ******************************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: JFIELD_N2_OPTF_POP Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23060 2 N 1 S Val( 2S) 1.62485 -0.66458 3 N 1 S Ryd( 3S) 0.02193 0.91129 4 N 1 S Ryd( 4S) 0.00002 3.37464 5 N 1 px Val( 2p) 0.99541 -0.22155 6 N 1 px Ryd( 3p) 0.00004 0.67328 7 N 1 py Val( 2p) 0.99541 -0.22155 8 N 1 py Ryd( 3p) 0.00004 0.67328 9 N 1 pz Val( 2p) 1.34163 -0.18559 10 N 1 pz Ryd( 3p) 0.00667 0.62728 11 N 1 dxy Ryd( 3d) 0.00000 1.69445 12 N 1 dxz Ryd( 3d) 0.00455 2.05432 13 N 1 dyz Ryd( 3d) 0.00455 2.05432 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69445 15 N 1 dz2 Ryd( 3d) 0.00514 2.55310 16 N 2 S Cor( 1S) 1.99975 -14.23060 17 N 2 S Val( 2S) 1.62485 -0.66458 18 N 2 S Ryd( 3S) 0.02193 0.91129 19 N 2 S Ryd( 4S) 0.00002 3.37464 20 N 2 px Val( 2p) 0.99541 -0.22155 21 N 2 px Ryd( 3p) 0.00004 0.67328 22 N 2 py Val( 2p) 0.99541 -0.22155 23 N 2 py Ryd( 3p) 0.00004 0.67328 24 N 2 pz Val( 2p) 1.34163 -0.18559 25 N 2 pz Ryd( 3p) 0.00667 0.62728 26 N 2 dxy Ryd( 3d) 0.00000 1.69445 27 N 2 dxz Ryd( 3d) 0.00455 2.05432 28 N 2 dyz Ryd( 3d) 0.00455 2.05432 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69445 30 N 2 dz2 Ryd( 3d) 0.00514 2.55310 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95731 0.04294 7.00000 N 2 0.00000 1.99975 4.95731 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91462 0.08588 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91462 ( 99.1462% of 10) Natural Minimal Basis 13.91412 ( 99.3866% of 14) Natural Rydberg Basis 0.08588 ( 0.6134% 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 13.98686 0.01314 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 13.98686 ( 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 0.01314 ( 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( 61.83%)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( 61.83%)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( 63.50%)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( 63.50%)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( 46.93%)p 1.08( 50.70%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1141 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 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( 69.07%) 18. (0.00653) RY*( 1) N 2 s( 46.93%)p 1.08( 50.70%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1141 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 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( 69.07%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.83%)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 -1.24049 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46238 3. BD ( 3) N 1 - N 2 2.00000 -0.46238 4. CR ( 1) N 1 1.99975 -14.23129 18(v) 5. CR ( 1) N 2 1.99975 -14.23129 8(v) 6. LP ( 1) N 1 1.99368 -0.63888 18(v) 7. LP ( 1) N 2 1.99368 -0.63888 8(v) 8. RY*( 1) N 1 0.00653 0.73199 9. RY*( 2) N 1 0.00004 1.44201 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 3.33418 13. RY*( 6) N 1 0.00000 1.69445 14. RY*( 7) N 1 0.00000 2.05048 15. RY*( 8) N 1 0.00000 2.05048 16. RY*( 9) N 1 0.00000 1.69445 17. RY*( 10) N 1 0.00000 1.91870 18. RY*( 1) N 2 0.00653 0.73199 19. RY*( 2) N 2 0.00004 1.44201 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 3.33418 23. RY*( 6) N 2 0.00000 1.69445 24. RY*( 7) N 2 0.00000 2.05048 25. RY*( 8) N 2 0.00000 2.05048 26. RY*( 9) N 2 0.00000 1.69445 27. RY*( 10) N 2 0.00000 1.91870 28. BD*( 1) N 1 - N 2 0.00000 0.89816 29. BD*( 2) N 1 - N 2 0.00000 0.02497 30. BD*( 3) N 1 - N 2 0.00000 0.02497 ------------------------------- Total Lewis 13.98686 ( 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 --- 0.0020 0.0020 0.0023 19.3277 19.3277 2456.7628 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 -- 2456.7628 Red. masses -- 14.0031 Frc consts -- 49.7966 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 30.56028 30.56028 X 0.00000 0.34743 0.93771 Y 0.00000 0.93771 -0.34743 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.83420 Rotational constant (GHZ): 59.055122 Zero-point vibrational energy 14694.7 (Joules/Mol) 3.51212 (Kcal/Mol) Vibrational temperatures: 3534.73 (Kelvin) Zero-point correction= 0.005597 (Hartree/Particle) Thermal correction to Energy= 0.007957 Thermal correction to Enthalpy= 0.008902 Thermal correction to Gibbs Free Energy= -0.012853 Sum of electronic and zero-point Energies= -109.518532 Sum of electronic and thermal Energies= -109.516171 Sum of electronic and thermal Enthalpies= -109.515227 Sum of electronic and thermal Free Energies= -109.536982 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.993 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 3.512 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.816424D+06 5.911916 13.612689 Total V=0 0.306417D+09 8.486313 19.540459 Vib (Bot) 0.266444D-02 -2.574395 -5.927763 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 0.525987D+02 1.720975 3.962691 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000195275 -0.000001205 0.000000017 2 7 -0.000195275 0.000001205 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195275 RMS 0.000112744 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000195279 RMS 0.000195279 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 1.59923 ITU= 0 Eigenvalues --- 1.59923 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08921 -0.00020 0.00000 -0.00012 -0.00012 2.08909 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000195 0.000300 YES Maximum Displacement 0.000061 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.192252D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1056 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-148|Freq|RB3LYP|6-31G(d,p)|N2|JEF15|29-Feb- 2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ,p) Freq||JFIELD_N2_OPTF_POP||0,1|N,-1.5840723112,1.4408990062,0.00006 59539|N,-0.4785313388,1.4340742338,0.0001602561||Version=EM64W-G09RevD .01|State=1-SGG|HF=-109.5241287|RMSD=0.000e+000|RMSF=1.127e-004|ZeroPo int=0.0055969|Thermal=0.0079575|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=13.3347237,-0.044427 3,6.1382412,0.0006139,-0.0000038,6.137967|PG=D*H [C*(N1.N1)]|NImag=0|| 1.59917037,-0.00987146,0.00015992,0.00013640,-0.00000084,0.00009899,-1 .59917037,0.00987146,-0.00013640,1.59917037,0.00987146,-0.00015992,0.0 0000084,-0.00987146,0.00015992,-0.00013640,0.00000084,-0.00009899,0.00 013640,-0.00000084,0.00009899||-0.00019527,0.00000121,-0.00000002,0.00 019527,-0.00000121,0.00000002|||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 29 16:32:06 2016.