Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3872. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Feb-2019 ****************************************** %chk=H:\Chemistry Year 1\Introduction to Molecular Modelling 2\CBodhidatta_n2_op tf_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; --------------- N2 Optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -3.57724 1.99187 0. N -4.56595 3.89326 1.57166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.6576 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 -3.577236 1.991870 0.000000 2 7 0 -4.565954 3.893258 1.571662 --------------------------------------------------------------------- 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 1.328812 2 7 0 0.000000 0.000000 -1.328812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.2196679 10.2196679 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 9.7567168117 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=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -108.925034125 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 -- -14.51845 -14.51842 -0.76377 -0.74086 -0.31056 Alpha occ. eigenvalues -- -0.28779 -0.28779 Alpha virt. eigenvalues -- -0.23461 -0.23461 -0.20286 0.55449 0.60651 Alpha virt. eigenvalues -- 0.60651 0.63606 0.65337 0.69314 0.69314 Alpha virt. eigenvalues -- 0.94858 1.66430 1.67252 1.67252 1.67481 Alpha virt. eigenvalues -- 1.67481 1.67636 1.67637 1.68527 1.68527 Alpha virt. eigenvalues -- 1.76795 3.17204 3.27349 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.51845 -14.51842 -0.76377 -0.74086 -0.31056 1 1 N 1S 0.70221 0.70219 -0.16243 -0.16641 -0.01123 2 2S 0.02360 0.02354 0.37669 0.38880 0.03432 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 -0.01219 0.01383 0.45143 6 3S 0.00184 0.00205 0.39193 0.40327 0.02416 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 -0.00579 0.00767 0.31830 10 4XX -0.00542 -0.00548 -0.00615 -0.00599 0.00278 11 4YY -0.00542 -0.00548 -0.00615 -0.00599 0.00278 12 4ZZ -0.00545 -0.00544 -0.00511 -0.00779 -0.00355 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 -0.16243 0.16641 -0.01123 17 2S 0.02360 -0.02354 0.37669 -0.38880 0.03432 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 0.01219 0.01383 -0.45143 21 3S 0.00184 -0.00205 0.39193 -0.40327 0.02416 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 0.00579 0.00767 -0.31830 25 4XX -0.00542 0.00548 -0.00615 0.00599 0.00278 26 4YY -0.00542 0.00548 -0.00615 0.00599 0.00278 27 4ZZ -0.00545 0.00544 -0.00511 0.00779 -0.00355 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 -- -0.28779 -0.28779 -0.23461 -0.23461 -0.20286 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.01308 2 2S 0.00000 0.00000 0.00000 0.00000 -0.04619 3 2PX 0.00000 0.46576 0.00000 0.48237 0.00000 4 2PY 0.46576 0.00000 0.48237 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.50292 6 3S 0.00000 0.00000 0.00000 0.00000 -0.01749 7 3PX 0.00000 0.33395 0.00000 0.33261 0.00000 8 3PY 0.33395 0.00000 0.33261 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.34744 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 0.00271 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00257 0.00000 0.00244 0.00000 15 4YZ -0.00257 0.00000 0.00244 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.01308 17 2S 0.00000 0.00000 0.00000 0.00000 0.04619 18 2PX 0.00000 0.46576 0.00000 -0.48237 0.00000 19 2PY 0.46576 0.00000 -0.48237 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.50292 21 3S 0.00000 0.00000 0.00000 0.00000 0.01749 22 3PX 0.00000 0.33395 0.00000 -0.33261 0.00000 23 3PY 0.33395 0.00000 -0.33261 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.34744 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 -0.00271 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00257 0.00000 0.00244 0.00000 30 4YZ 0.00257 0.00000 0.00244 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGU)--V (SGG)--V Eigenvalues -- 0.55449 0.60651 0.60651 0.63606 0.65337 1 1 N 1S 0.02063 0.00000 0.00000 0.01193 0.00113 2 2S -0.67237 0.00000 0.00000 -0.64681 -0.52876 3 2PX 0.00000 0.00000 -0.67666 0.00000 0.00000 4 2PY 0.00000 -0.67666 0.00000 0.00000 0.00000 5 2PZ 0.40993 0.00000 0.00000 -0.45477 -0.54700 6 3S 0.88469 0.00000 0.00000 0.90242 0.81346 7 3PX 0.00000 0.00000 0.72067 0.00000 0.00000 8 3PY 0.00000 0.72067 0.00000 0.00000 0.00000 9 3PZ -0.32963 0.00000 0.00000 0.53788 0.56755 10 4XX -0.14533 0.00000 0.00000 -0.13233 -0.11231 11 4YY -0.14533 0.00000 0.00000 -0.13233 -0.11231 12 4ZZ -0.09745 0.00000 0.00000 -0.12150 -0.12669 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01370 0.00000 0.00000 15 4YZ 0.00000 -0.01370 0.00000 0.00000 0.00000 16 2 N 1S 0.02063 0.00000 0.00000 -0.01193 0.00113 17 2S -0.67237 0.00000 0.00000 0.64681 -0.52876 18 2PX 0.00000 0.00000 -0.67666 0.00000 0.00000 19 2PY 0.00000 -0.67666 0.00000 0.00000 0.00000 20 2PZ -0.40993 0.00000 0.00000 -0.45477 0.54700 21 3S 0.88469 0.00000 0.00000 -0.90242 0.81346 22 3PX 0.00000 0.00000 0.72067 0.00000 0.00000 23 3PY 0.00000 0.72067 0.00000 0.00000 0.00000 24 3PZ 0.32963 0.00000 0.00000 0.53788 -0.56755 25 4XX -0.14533 0.00000 0.00000 0.13233 -0.11231 26 4YY -0.14533 0.00000 0.00000 0.13233 -0.11231 27 4ZZ -0.09745 0.00000 0.00000 0.12150 -0.12669 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01370 0.00000 0.00000 30 4YZ 0.00000 0.01370 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V Eigenvalues -- 0.69314 0.69314 0.94858 1.66430 1.67252 1 1 N 1S 0.00000 0.00000 -0.00773 -0.00596 0.00000 2 2S 0.00000 0.00000 -0.68065 0.06573 0.00000 3 2PX 0.00000 -0.68024 0.00000 0.00000 0.00000 4 2PY -0.68024 0.00000 0.00000 0.00000 -0.01898 5 2PZ 0.00000 0.00000 0.51210 -0.04585 0.00000 6 3S 0.00000 0.00000 1.08962 -0.04129 0.00000 7 3PX 0.00000 0.79723 0.00000 0.00000 0.00000 8 3PY 0.79723 0.00000 0.00000 0.00000 0.02976 9 3PZ 0.00000 0.00000 -0.82089 0.06571 0.00000 10 4XX 0.00000 0.00000 -0.06305 -0.36376 0.00000 11 4YY 0.00000 0.00000 -0.06305 -0.36376 0.00000 12 4ZZ 0.00000 0.00000 -0.25428 0.69491 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01947 0.00000 0.00000 0.00000 15 4YZ 0.01947 0.00000 0.00000 0.00000 0.70681 16 2 N 1S 0.00000 0.00000 0.00773 -0.00596 0.00000 17 2S 0.00000 0.00000 0.68065 0.06573 0.00000 18 2PX 0.00000 0.68024 0.00000 0.00000 0.00000 19 2PY 0.68024 0.00000 0.00000 0.00000 -0.01898 20 2PZ 0.00000 0.00000 0.51210 0.04585 0.00000 21 3S 0.00000 0.00000 -1.08962 -0.04129 0.00000 22 3PX 0.00000 -0.79723 0.00000 0.00000 0.00000 23 3PY -0.79723 0.00000 0.00000 0.00000 0.02976 24 3PZ 0.00000 0.00000 -0.82089 -0.06571 0.00000 25 4XX 0.00000 0.00000 0.06305 -0.36376 0.00000 26 4YY 0.00000 0.00000 0.06305 -0.36376 0.00000 27 4ZZ 0.00000 0.00000 0.25428 0.69491 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01947 0.00000 0.00000 0.00000 30 4YZ 0.01947 0.00000 0.00000 0.00000 -0.70681 21 22 23 24 25 (PIU)--V (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- Eigenvalues -- 1.67252 1.67481 1.67481 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 -0.01898 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 0.02976 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 0.70681 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 -0.01898 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 0.02976 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 -0.70681 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 -- 1.68527 1.68527 1.76795 3.17204 3.27349 1 1 N 1S 0.00000 0.00000 0.01149 -0.27379 -0.29065 2 2S 0.00000 0.00000 -0.23113 1.08324 0.98257 3 2PX 0.02580 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.02580 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.14099 -0.00348 0.06769 6 3S 0.00000 0.00000 0.22734 0.95363 1.24315 7 3PX -0.04037 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.04037 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.26207 0.03412 -0.17665 10 4XX 0.00000 0.00000 -0.32671 -0.89197 -0.99283 11 4YY 0.00000 0.00000 -0.32671 -0.89197 -0.99283 12 4ZZ 0.00000 0.00000 0.72131 -0.93630 -0.88278 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.70726 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.70726 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.01149 -0.27379 0.29065 17 2S 0.00000 0.00000 0.23113 1.08324 -0.98257 18 2PX -0.02580 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.02580 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.14099 0.00348 0.06769 21 3S 0.00000 0.00000 -0.22734 0.95363 -1.24315 22 3PX 0.04037 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.04037 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.26207 -0.03412 -0.17665 25 4XX 0.00000 0.00000 0.32671 -0.89197 0.99283 26 4YY 0.00000 0.00000 0.32671 -0.89197 0.99283 27 4ZZ 0.00000 0.00000 -0.72131 -0.93630 0.88278 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.70726 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.70726 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.08074 2 2S -0.18632 0.59069 3 2PX 0.00000 0.00000 0.43386 4 2PY 0.00000 0.00000 0.00000 0.43386 5 2PZ -0.01113 0.03254 0.00000 0.00000 0.40825 6 3S -0.25661 0.61069 0.00000 0.00000 0.02341 7 3PX 0.00000 0.00000 0.31108 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31108 0.00000 9 3PZ -0.00779 0.02345 0.00000 0.00000 0.28773 10 4XX -0.01138 -0.00961 0.00000 0.00000 0.00250 11 4YY -0.01138 -0.00961 0.00000 0.00000 0.00250 12 4ZZ -0.01096 -0.01067 0.00000 0.00000 -0.00329 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00239 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00239 0.00000 16 2 N 1S -0.00233 0.00634 0.00000 0.00000 -0.00165 17 2S 0.00634 -0.01618 0.00000 0.00000 0.01105 18 2PX 0.00000 0.00000 0.43386 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.43386 0.00000 20 2PZ 0.00165 -0.01105 0.00000 0.00000 -0.40749 21 3S 0.00606 -0.01667 0.00000 0.00000 0.00110 22 3PX 0.00000 0.00000 0.31108 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31108 0.00000 24 3PZ 0.00252 -0.01153 0.00000 0.00000 -0.28731 25 4XX 0.00002 0.00022 0.00000 0.00000 0.00283 26 4YY 0.00002 0.00022 0.00000 0.00000 0.00283 27 4ZZ -0.00087 0.00196 0.00000 0.00000 -0.00286 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0.00000 0.00193 0.00002 26 4YY 0.00015 0.00000 0.00000 0.00193 0.00002 27 4ZZ 0.00211 0.00000 0.00000 -0.00208 -0.00005 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00172 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00172 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 0.00022 0.00196 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.00239 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.00239 20 2PZ -0.00283 0.00286 0.00000 0.00000 0.00000 21 3S 0.00015 0.00211 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00172 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00172 24 3PZ -0.00193 0.00208 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 2.08074 17 2S -0.18632 0.59069 18 2PX 0.00000 0.00000 0.43386 19 2PY 0.00000 0.00000 0.00000 0.43386 20 2PZ 0.01113 -0.03254 0.00000 0.00000 0.40825 21 3S -0.25661 0.61069 0.00000 0.00000 -0.02341 22 3PX 0.00000 0.00000 0.31108 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31108 0.00000 24 3PZ 0.00779 -0.02345 0.00000 0.00000 0.28773 25 4XX -0.01138 -0.00961 0.00000 0.00000 -0.00250 26 4YY -0.01138 -0.00961 0.00000 0.00000 -0.00250 27 4ZZ -0.01096 -0.01067 0.00000 0.00000 0.00329 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00239 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00239 0.00000 21 22 23 24 25 21 3S 0.63366 22 3PX 0.00000 0.22305 23 3PY 0.00000 0.00000 0.22305 24 3PZ -0.01702 0.00000 0.00000 0.20282 25 4XX -0.00956 0.00000 0.00000 -0.00175 0.00028 26 4YY -0.00956 0.00000 0.00000 -0.00175 0.00028 27 4ZZ -0.01050 0.00000 0.00000 0.00232 0.00026 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00172 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00172 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 2.08074 2 2S -0.04140 0.59069 3 2PX 0.00000 0.00000 0.43386 4 2PY 0.00000 0.00000 0.00000 0.43386 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40825 6 3S -0.04410 0.47360 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.16154 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.16154 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14942 10 4XX -0.00057 -0.00611 0.00000 0.00000 0.00000 11 4YY -0.00057 -0.00611 0.00000 0.00000 0.00000 12 4ZZ -0.00055 -0.00678 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 0.00024 21 3S 0.00001 -0.00021 0.00000 0.00000 -0.00002 22 3PX 0.00000 0.00000 0.00227 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00227 0.00000 24 3PZ 0.00001 -0.00051 0.00000 0.00000 0.01568 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 0.63366 7 3PX 0.00000 0.22305 8 3PY 0.00000 0.00000 0.22305 9 3PZ 0.00000 0.00000 0.00000 0.20282 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 -0.00704 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 -0.00051 0.00000 18 2PX 0.00000 0.00227 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00227 0.00000 0.00000 20 2PZ -0.00002 0.00000 0.00000 0.01568 0.00000 21 3S -0.00116 0.00000 0.00000 -0.00074 0.00000 22 3PX 0.00000 0.01539 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.01539 0.00000 0.00000 24 3PZ -0.00074 0.00000 0.00000 0.06076 -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 0.00020 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 0.00020 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 2.08074 17 2S -0.04140 0.59069 18 2PX 0.00000 0.00000 0.43386 19 2PY 0.00000 0.00000 0.00000 0.43386 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40825 21 3S -0.04410 0.47360 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.16154 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.16154 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14942 25 4XX -0.00057 -0.00611 0.00000 0.00000 0.00000 26 4YY -0.00057 -0.00611 0.00000 0.00000 0.00000 27 4ZZ -0.00055 -0.00678 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 0.63366 22 3PX 0.00000 0.22305 23 3PY 0.00000 0.00000 0.22305 24 3PZ 0.00000 0.00000 0.00000 0.20282 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 -0.00704 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 1.00315 3 2PX 0.59769 4 2PY 0.59769 5 2PZ 0.57358 6 3S 1.04124 7 3PX 0.40227 8 3PY 0.40227 9 3PZ 0.42749 10 4XX -0.01270 11 4YY -0.01270 12 4ZZ -0.01362 13 4XY 0.00000 14 4XZ 0.00004 15 4YZ 0.00004 16 2 N 1S 1.99355 17 2S 1.00315 18 2PX 0.59769 19 2PY 0.59769 20 2PZ 0.57358 21 3S 1.04124 22 3PX 0.40227 23 3PY 0.40227 24 3PZ 0.42749 25 4XX -0.01270 26 4YY -0.01270 27 4ZZ -0.01362 28 4XY 0.00000 29 4XZ 0.00004 30 4YZ 0.00004 Condensed to atoms (all electrons): 1 2 1 N 6.871460 0.128540 2 N 0.128540 6.871460 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): = 112.4555 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= -11.1986 YY= -11.1986 ZZ= -10.1224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3587 YY= -0.3587 ZZ= 0.7175 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= -9.6453 YYYY= -9.6453 ZZZZ= -123.2512 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2151 XXZZ= -22.3773 YYZZ= -22.3773 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.756716811746D+00 E-N=-2.743318228919D+02 KE= 1.075286870996D+02 Symmetry AG KE= 5.178040947330D+01 Symmetry B1G KE= 3.108471504897D-33 Symmetry B2G KE= 4.570536861181D-32 Symmetry B3G KE= 2.610847225627D-32 Symmetry AU KE= 3.105932652149D-33 Symmetry B1U KE= 4.875272426584D+01 Symmetry B2U KE= 3.497776680219D+00 Symmetry B3U KE= 3.497776680219D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.518452 21.978360 2 (SGU)--O -14.518423 21.978073 3 (SGG)--O -0.763765 2.252967 4 (SGU)--O -0.740857 2.398290 5 (SGG)--O -0.310559 1.658878 6 (PIU)--O -0.287793 1.748888 7 (PIU)--O -0.287793 1.748888 8 (PIG)--V -0.234614 1.862000 9 (PIG)--V -0.234614 1.862000 10 (SGU)--V -0.202860 2.036806 11 (SGG)--V 0.554492 2.142622 12 (PIU)--V 0.606506 2.563414 13 (PIU)--V 0.606506 2.563414 14 (SGU)--V 0.636062 2.156783 15 (SGG)--V 0.653372 2.313424 16 (PIG)--V 0.693143 2.609930 17 (PIG)--V 0.693143 2.609930 18 (SGU)--V 0.948577 2.449498 19 (SGG)--V 1.664302 2.796004 20 (PIU)--V 1.672519 2.796595 21 (PIU)--V 1.672519 2.796595 22 (DLTG)--V 1.674807 2.799665 23 (DLTG)--V 1.674815 2.799665 24 (DLTU)--V 1.676363 2.800335 25 (DLTU)--V 1.676371 2.800335 26 (PIG)--V 1.685273 2.809168 27 (PIG)--V 1.685273 2.809168 28 (SGU)--V 1.767949 2.971941 29 (SGG)--V 3.172038 8.535603 30 (SGU)--V 3.273489 8.747527 Total kinetic energy from orbitals= 1.075286870996D+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: N2 Optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 2.00000 -14.51468 2 N 1 S Val( 2S) 1.99749 -0.75491 3 N 1 S Ryd( 4S) 0.00000 2.58019 4 N 1 S Ryd( 3S) 0.00000 1.32362 5 N 1 px Val( 2p) 0.99999 -0.26117 6 N 1 px Ryd( 3p) 0.00000 0.65086 7 N 1 py Val( 2p) 0.99999 -0.26117 8 N 1 py Ryd( 3p) 0.00000 0.65086 9 N 1 pz Val( 2p) 1.00247 -0.25779 10 N 1 pz Ryd( 3p) 0.00001 0.73600 11 N 1 dxy Ryd( 3d) 0.00000 1.67558 12 N 1 dxz Ryd( 3d) 0.00001 1.67783 13 N 1 dyz Ryd( 3d) 0.00001 1.67783 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.67559 15 N 1 dz2 Ryd( 3d) 0.00002 1.69525 16 N 2 S Cor( 1S) 2.00000 -14.51468 17 N 2 S Val( 2S) 1.99749 -0.75491 18 N 2 S Ryd( 4S) 0.00000 2.58019 19 N 2 S Ryd( 3S) 0.00000 1.32362 20 N 2 px Val( 2p) 0.99999 -0.26117 21 N 2 px Ryd( 3p) 0.00000 0.65086 22 N 2 py Val( 2p) 0.99999 -0.26117 23 N 2 py Ryd( 3p) 0.00000 0.65086 24 N 2 pz Val( 2p) 1.00247 -0.25779 25 N 2 pz Ryd( 3p) 0.00001 0.73600 26 N 2 dxy Ryd( 3d) 0.00000 1.67558 27 N 2 dxz Ryd( 3d) 0.00001 1.67783 28 N 2 dyz Ryd( 3d) 0.00001 1.67783 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.67559 30 N 2 dz2 Ryd( 3d) 0.00002 1.69525 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 ( 99.9992% of 14) Natural Rydberg Basis 0.00012 ( 0.0008% 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 0.0017 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 0.0017 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 0.0017 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 0.0017 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( 0.25%)p99.99( 99.75%)d 0.01( 0.00%) 0.0000 0.0500 0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.9987 0.0035 0.0000 0.0000 0.0000 0.0000 0.0041 ( 50.00%) 0.7071* N 2 s( 0.25%)p99.99( 99.75%)d 0.01( 0.00%) 0.0000 0.0500 0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0035 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( 99.75%)p 0.00( 0.25%)d 0.00( 0.00%) 0.0000 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0500 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0007 7. (2.00000) LP ( 1) N 2 s( 99.75%)p 0.00( 0.25%)d 0.00( 0.00%) 0.0000 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0500 -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( 0.25%)p99.99( 99.75%)d 0.01( 0.00%) ( 50.00%) -0.7071* N 2 s( 0.25%)p99.99( 99.75%)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 -0.28779 2. BD ( 2) N 1 - N 2 2.00000 -0.28779 3. BD ( 3) N 1 - N 2 2.00000 -0.31474 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 -0.75398 7. LP ( 1) N 2 2.00000 -0.75398 8. RY*( 1) N 1 0.00000 2.58018 9. RY*( 2) N 1 0.00000 1.32362 10. RY*( 3) N 1 0.00000 0.65085 11. RY*( 4) N 1 0.00000 0.65085 12. RY*( 5) N 1 0.00000 0.73599 13. RY*( 6) N 1 0.00000 1.67558 14. RY*( 7) N 1 0.00000 1.67781 15. RY*( 8) N 1 0.00000 1.67781 16. RY*( 9) N 1 0.00000 1.67559 17. RY*( 10) N 1 0.00000 1.69523 18. RY*( 1) N 2 0.00000 2.58018 19. RY*( 2) N 2 0.00000 1.32362 20. RY*( 3) N 2 0.00000 0.65085 21. RY*( 4) N 2 0.00000 0.65085 22. RY*( 5) N 2 0.00000 0.73599 23. RY*( 6) N 2 0.00000 1.67558 24. RY*( 7) N 2 0.00000 1.67781 25. RY*( 8) N 2 0.00000 1.67781 26. RY*( 9) N 2 0.00000 1.67559 27. RY*( 10) N 2 0.00000 1.69523 28. BD*( 1) N 1 - N 2 0.00000 -0.23450 29. BD*( 2) N 1 - N 2 0.00000 -0.23450 30. BD*( 3) N 1 - N 2 0.00000 -0.20262 ------------------------------- 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 -0.030669745 0.058980500 0.048752497 2 7 0.030669745 -0.058980500 -0.048752497 ------------------------------------------------------------------- Cartesian Forces: Max 0.058980500 RMS 0.047596003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082438696 RMS 0.082438696 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 0.02841 ITU= 0 Eigenvalues --- 0.02841 RFO step: Lambda=-6.94479872D-02 EMin= 2.84114158D-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 2.84D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.02218 -0.08244 0.00000 -0.30000 -0.30000 4.72218 Item Value Threshold Converged? Maximum Force 0.082439 0.000450 NO RMS Force 0.082439 0.000300 NO Maximum Displacement 0.107317 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-2.345310D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.606766 2.048660 0.046942 2 7 0 -4.536424 3.836469 1.524721 --------------------------------------------------------------------- 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 1.249435 2 7 0 0.000000 0.000000 -1.249435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5594254 11.5594254 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 10.3765606727 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= 1.06D-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: "H:\Chemistry Year 1\Introduction to Molecular Modelling 2\CBodhidatta_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=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -108.952494903 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0136 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 -0.037687678 0.072476574 0.059908172 2 7 0.037687678 -0.072476574 -0.059908172 ------------------------------------------------------------------- Cartesian Forces: Max 0.072476574 RMS 0.058487047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.101302537 RMS 0.101302537 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= -2.75D-02 DEPred=-2.35D-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 -0.06288 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06288 RFO step: Lambda=-1.37508868D-01 EMin=-6.28794700D-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 4.19D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72218 -0.10130 0.00000 -0.50454 -0.50454 4.21764 Item Value Threshold Converged? Maximum Force 0.101303 0.000450 NO RMS Force 0.101303 0.000300 NO Maximum Displacement 0.180485 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-5.911421D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.656431 2.144168 0.125888 2 7 0 -4.486759 3.740960 1.445775 --------------------------------------------------------------------- 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 1.115940 2 7 0 0.000000 0.000000 -1.115940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.4904487 14.4904487 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 11.6178623039 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= 8.81D-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: "H:\Chemistry Year 1\Introduction to Molecular Modelling 2\CBodhidatta_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=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.013658273 A.U. after 9 cycles NFock= 9 Conv=0.96D-09 -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 -0.053438367 0.102766474 0.084945401 2 7 0.053438367 -0.102766474 -0.084945401 ------------------------------------------------------------------- Cartesian Forces: Max 0.102766474 RMS 0.082930349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.143639578 RMS 0.143639578 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= -6.12D-02 DEPred=-5.91D-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 -0.08391 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.08391 RFO step: Lambda=-1.91598017D-01 EMin=-8.39125168D-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 2.66D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21764 -0.14364 0.00000 -0.84853 -0.84853 3.36912 Item Value Threshold Converged? Maximum Force 0.143640 0.000450 NO RMS Force 0.143640 0.000300 NO Maximum Displacement 0.303538 0.001800 NO RMS Displacement 0.600000 0.001200 NO Predicted change in Energy=-1.520907D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.739956 2.304794 0.258659 2 7 0 -4.403234 3.580334 1.313004 --------------------------------------------------------------------- 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 0.891429 2 7 0 0.000000 0.000000 -0.891429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 22.7085714 22.7085714 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 14.5438776999 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= 4.66D-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: "H:\Chemistry Year 1\Introduction to Molecular Modelling 2\CBodhidatta_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=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.178219300 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0169 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 -0.093539082 0.179883522 0.148689327 2 7 0.093539082 -0.179883522 -0.148689327 ------------------------------------------------------------------- Cartesian Forces: Max 0.179883522 RMS 0.145162159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.251428235 RMS 0.251428235 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= -1.65D-01 DEPred=-1.52D-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 -0.12703 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.12703 RFO step: Lambda=-3.22841746D-01 EMin=-1.27030151D-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 1.11D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36912 -0.25143 0.00000 -1.00000 -1.00000 2.36912 Item Value Threshold Converged? Maximum Force 0.251428 0.000450 NO RMS Force 0.251428 0.000300 NO Maximum Displacement 0.357723 0.001800 NO RMS Displacement 0.707107 0.001200 NO Predicted change in Energy=-3.149433D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.838391 2.494093 0.415131 2 7 0 -4.304799 3.391035 1.156532 --------------------------------------------------------------------- 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 0.626841 2 7 0 0.000000 0.000000 -0.626841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.9250008 45.9250008 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 20.6828267292 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-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: "H:\Chemistry Year 1\Introduction to Molecular Modelling 2\CBodhidatta_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=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.479491671 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0150 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 -0.099260263 0.190885834 0.157783692 2 7 0.099260263 -0.190885834 -0.157783692 ------------------------------------------------------------------- Cartesian Forces: Max 0.190885834 RMS 0.154040790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.266806475 RMS 0.266806475 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=-3.15D-01 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.4000D+00 3.0000D+00 Trust test= 9.57D-01 RLast= 1.00D+00 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R1 -0.01538 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.01538 RFO step: Lambda=-2.74606369D-01 EMin=-1.53782402D-02 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 1.90D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36912 -0.26681 0.00000 -1.00000 -1.00000 1.36912 Item Value Threshold Converged? Maximum Force 0.266806 0.000450 NO RMS Force 0.266806 0.000300 NO Maximum Displacement 0.357723 0.001800 NO RMS Displacement 0.707107 0.001200 NO Predicted change in Energy=-2.744956D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.936826 2.683392 0.571603 2 7 0 -4.206364 3.201736 1.000060 --------------------------------------------------------------------- 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 0.362252 2 7 0 0.000000 0.000000 -0.362252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 137.5122969 137.5122969 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 35.7895366195 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= 7.07D-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: "H:\Chemistry Year 1\Introduction to Molecular Modelling 2\CBodhidatta_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=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -108.388647026 A.U. after 10 cycles NFock= 10 Conv=0.28D-09 -V/T= 1.9535 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 1.832152240 -3.523382856 -2.912381412 2 7 -1.832152240 3.523382856 2.912381412 ------------------------------------------------------------------- Cartesian Forces: Max 3.523382856 RMS 2.843294689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 4.924730862 RMS 4.924730862 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= 1.09D+00 DEPred=-2.74D-01 R=-3.97D+00 Trust test=-3.97D+00 RLast= 1.00D+00 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R1 5.19154 ITU= -1 1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65709. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.45709253 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.25709253 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.05709253 Iteration 4 RMS(Cart)= 0.04037051 RMS(Int)= 0.00000000 Iteration 5 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 1.36912 4.92473 0.65709 0.00000 0.65709 2.02621 Item Value Threshold Converged? Maximum Force 4.924731 0.000450 NO RMS Force 4.924731 0.000300 NO Maximum Displacement 0.235057 0.001800 NO RMS Displacement 0.464635 0.001200 NO Predicted change in Energy=-1.024383D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.872145 2.559005 0.468786 2 7 0 -4.271045 3.326123 1.102876 --------------------------------------------------------------------- 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 0.536111 2 7 0 0.000000 0.000000 -0.536111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 62.7846668 62.7846668 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 24.1831073843 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= 5.48D-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: "H:\Chemistry Year 1\Introduction to Molecular Modelling 2\CBodhidatta_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) (?B) (?B) (DLTU) (?B) (?B) (?B) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 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) = -109.520701678 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 0.042191884 -0.081138541 -0.067068039 2 7 -0.042191884 0.081138541 0.067068039 ------------------------------------------------------------------- Cartesian Forces: Max 0.081138541 RMS 0.065477069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.113409611 RMS 0.113409611 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 7.32214 ITU= 0 -1 Use linear search instead of GDIIS. Eigenvalues --- 7.32214 RFO step: Lambda= 0.00000000D+00 EMin= 7.32213661D+00 Quartic linear search produced a step of 0.22655. Iteration 1 RMS(Cart)= 0.10526455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02621 0.11341 0.14887 0.00000 0.14887 2.17507 Item Value Threshold Converged? Maximum Force 0.113410 0.000450 NO RMS Force 0.113410 0.000300 NO Maximum Displacement 0.053253 0.001800 NO RMS Displacement 0.105265 0.001200 NO Predicted change in Energy=-6.425095D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.857491 2.530825 0.445493 2 7 0 -4.285699 3.354304 1.126170 --------------------------------------------------------------------- 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 0.575500 2 7 0 0.000000 0.000000 -0.575500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 54.4845471 54.4845471 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 22.5279658895 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= 7.66D-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: "H:\Chemistry Year 1\Introduction to Molecular Modelling 2\CBodhidatta_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 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) = -109.518816211 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0118 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 -0.043529244 0.083710397 0.069193901 2 7 0.043529244 -0.083710397 -0.069193901 ------------------------------------------------------------------- Cartesian Forces: Max 0.083710397 RMS 0.067552502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.117004365 RMS 0.117004365 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= 1.89D-03 DEPred=-6.43D-02 R=-2.93D-02 Trust test=-2.93D-02 RLast= 1.49D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R1 1.54779 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57737. Iteration 1 RMS(Cart)= 0.06077614 RMS(Int)= 0.00000000 Iteration 2 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 2.17507 -0.11700 -0.08595 0.00000 -0.08595 2.08912 Item Value Threshold Converged? Maximum Force 0.117004 0.000450 NO RMS Force 0.117004 0.000300 NO Maximum Displacement 0.030746 0.001800 NO RMS Displacement 0.060776 0.001200 NO Predicted change in Energy=-2.453982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.865952 2.547095 0.458942 2 7 0 -4.277238 3.338033 1.112721 --------------------------------------------------------------------- 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 0.552758 2 7 0 0.000000 0.000000 -0.552758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0599620 59.0599620 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 23.4548083549 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: "H:\Chemistry Year 1\Introduction to Molecular Modelling 2\CBodhidatta_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=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 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) = -109.524128675 A.U. after 7 cycles NFock= 7 Conv=0.84D-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 -0.000021706 0.000041742 0.000034504 2 7 0.000021706 -0.000041742 -0.000034504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041742 RMS 0.000033685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058344 RMS 0.000058344 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 1.36062 ITU= 0 -1 Use linear search instead of GDIIS. Eigenvalues --- 1.36062 RFO step: Lambda= 0.00000000D+00 EMin= 1.36062145D+00 Quartic linear search produced a step of 0.00043. Iteration 1 RMS(Cart)= 0.00002585 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 2.08912 -0.00006 -0.00004 0.00000 -0.00004 2.08909 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-1.223723D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.865952 2.547095 0.458942 2 7 0 -4.277238 3.338033 1.112721 --------------------------------------------------------------------- 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 0.552758 2 7 0 0.000000 0.000000 -0.552758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0599620 59.0599620 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44677 -14.44512 -1.12382 -0.55343 -0.46239 Alpha occ. eigenvalues -- -0.46239 -0.42687 Alpha virt. eigenvalues -- -0.02413 -0.02413 0.41365 0.59106 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75115 0.75115 0.78518 Alpha virt. eigenvalues -- 1.23889 1.44992 1.44992 1.54798 1.54798 Alpha virt. eigenvalues -- 1.93900 1.93900 2.40432 2.59368 2.59368 Alpha virt. eigenvalues -- 2.81670 3.28940 3.58816 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44677 -14.44512 -1.12382 -0.55343 -0.46239 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33497 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.31359 4 2PY 0.00000 0.00000 0.00000 0.00000 0.32772 5 2PZ -0.00120 -0.00217 -0.22969 0.21418 0.00000 6 3S 0.00196 0.00542 0.19062 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.16193 8 3PY 0.00000 0.00000 0.00000 0.00000 0.16923 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 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 0.02681 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02802 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33497 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.31359 19 2PY 0.00000 0.00000 0.00000 0.00000 0.32772 20 2PZ 0.00120 -0.00217 0.22969 0.21418 0.00000 21 3S 0.00196 -0.00542 0.19062 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.16193 23 3PY 0.00000 0.00000 0.00000 0.00000 0.16923 24 3PZ -0.00043 -0.00156 0.03272 0.06240 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 -0.02681 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.02802 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46239 -0.42687 -0.02413 -0.02413 0.41365 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.32772 0.00000 -0.27174 0.42546 0.00000 4 2PY 0.31359 0.00000 0.42546 0.27174 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12332 6 3S 0.00000 0.34074 0.00000 0.00000 3.85278 7 3PX 0.16923 0.00000 -0.30118 0.47156 0.00000 8 3PY 0.16193 0.00000 0.47156 0.30118 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58347 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04682 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02802 0.00000 -0.00712 0.01115 0.00000 15 4YZ -0.02681 0.00000 0.01115 0.00712 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.32772 0.00000 0.27174 -0.42546 0.00000 19 2PY 0.31359 0.00000 -0.42546 -0.27174 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12332 21 3S 0.00000 0.34074 0.00000 0.00000 -3.85278 22 3PX 0.16923 0.00000 0.30118 -0.47156 0.00000 23 3PY 0.16193 0.00000 -0.47156 -0.30118 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58347 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04682 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.02802 0.00000 -0.00712 0.01115 0.00000 30 4YZ 0.02681 0.00000 0.01115 0.00712 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59106 0.60590 0.60590 0.64005 0.75115 1 1 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 2 2S 0.45993 0.00000 0.00000 -0.73278 0.00000 3 2PX 0.00000 -0.07510 0.62838 0.00000 -0.50473 4 2PY 0.00000 0.62838 0.07510 0.00000 0.46382 5 2PZ -0.36274 0.00000 0.00000 -0.37661 0.00000 6 3S -0.31156 0.00000 0.00000 1.03741 0.00000 7 3PX 0.00000 0.07448 -0.62325 0.00000 0.89596 8 3PY 0.00000 -0.62325 -0.07448 0.00000 -0.82334 9 3PZ 0.89039 0.00000 0.00000 0.38364 0.00000 10 4XX 0.04743 0.00000 0.00000 -0.14906 0.00000 11 4YY 0.04743 0.00000 0.00000 -0.14906 0.00000 12 4ZZ 0.15521 0.00000 0.00000 -0.17384 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00986 -0.08252 0.00000 -0.03455 15 4YZ 0.00000 -0.08252 -0.00986 0.00000 0.03175 16 2 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 17 2S 0.45993 0.00000 0.00000 -0.73278 0.00000 18 2PX 0.00000 -0.07510 0.62838 0.00000 0.50473 19 2PY 0.00000 0.62838 0.07510 0.00000 -0.46382 20 2PZ 0.36274 0.00000 0.00000 0.37661 0.00000 21 3S -0.31156 0.00000 0.00000 1.03741 0.00000 22 3PX 0.00000 0.07448 -0.62325 0.00000 -0.89596 23 3PY 0.00000 -0.62325 -0.07448 0.00000 0.82334 24 3PZ -0.89039 0.00000 0.00000 -0.38364 0.00000 25 4XX 0.04743 0.00000 0.00000 -0.14906 0.00000 26 4YY 0.04743 0.00000 0.00000 -0.14906 0.00000 27 4ZZ 0.15521 0.00000 0.00000 -0.17384 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00986 0.08252 0.00000 -0.03455 30 4YZ 0.00000 0.08252 0.00986 0.00000 0.03175 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75115 0.78518 1.23889 1.44992 1.44992 1 1 N 1S 0.00000 -0.06537 -0.02257 0.00000 0.00000 2 2S 0.00000 -0.24423 -1.27264 0.00000 0.00000 3 2PX -0.46382 0.00000 0.00000 0.00000 0.00000 4 2PY -0.50473 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72859 0.28305 0.00000 0.00000 6 3S 0.00000 1.24245 6.89690 0.00000 0.00000 7 3PX 0.82334 0.00000 0.00000 0.00000 0.00000 8 3PY 0.89596 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01581 -3.12446 0.00000 0.00000 10 4XX 0.00000 -0.01368 -0.23158 0.00000 0.56505 11 4YY 0.00000 -0.01368 -0.23158 0.00000 -0.56505 12 4ZZ 0.00000 -0.31292 0.01059 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 14 4XZ -0.03175 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.03455 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06537 0.02257 0.00000 0.00000 17 2S 0.00000 0.24423 1.27264 0.00000 0.00000 18 2PX 0.46382 0.00000 0.00000 0.00000 0.00000 19 2PY 0.50473 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72859 0.28305 0.00000 0.00000 21 3S 0.00000 -1.24245 -6.89690 0.00000 0.00000 22 3PX -0.82334 0.00000 0.00000 0.00000 0.00000 23 3PY -0.89596 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01581 -3.12446 0.00000 0.00000 25 4XX 0.00000 0.01368 0.23158 0.00000 0.56505 26 4YY 0.00000 0.01368 0.23158 0.00000 -0.56505 27 4ZZ 0.00000 0.31292 -0.01059 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 29 4XZ -0.03175 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.03455 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54798 1.54798 1.93900 1.93900 2.40432 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12547 2 2S 0.00000 0.00000 0.00000 0.00000 0.34621 3 2PX 0.25819 -0.04614 0.00000 0.00000 0.00000 4 2PY 0.04614 0.25819 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33726 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52843 7 3PX -0.05459 0.00975 0.00000 0.00000 0.00000 8 3PY -0.00975 -0.05459 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56336 10 4XX 0.00000 0.00000 0.00000 0.67400 0.66676 11 4YY 0.00000 0.00000 0.00000 -0.67400 0.66676 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77827 0.00000 0.00000 14 4XZ 0.58982 -0.10539 0.00000 0.00000 0.00000 15 4YZ 0.10539 0.58982 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12547 17 2S 0.00000 0.00000 0.00000 0.00000 0.34621 18 2PX 0.25819 -0.04614 0.00000 0.00000 0.00000 19 2PY 0.04614 0.25819 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33726 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52843 22 3PX -0.05459 0.00975 0.00000 0.00000 0.00000 23 3PY -0.00975 -0.05459 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56336 25 4XX 0.00000 0.00000 0.00000 -0.67400 0.66676 26 4YY 0.00000 0.00000 0.00000 0.67400 0.66676 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77827 0.00000 0.00000 29 4XZ -0.58982 0.10539 0.00000 0.00000 0.00000 30 4YZ -0.10539 -0.58982 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59368 2.59368 2.81670 3.28940 3.58816 1 1 N 1S 0.00000 0.00000 0.00112 -0.24613 -0.35227 2 2S 0.00000 0.00000 0.43788 1.27465 0.54800 3 2PX -0.09808 -0.21305 0.00000 0.00000 0.00000 4 2PY -0.21305 0.09808 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08737 -0.13975 0.41625 6 3S 0.00000 0.00000 3.22492 0.81714 3.95491 7 3PX -0.20218 -0.43917 0.00000 0.00000 0.00000 8 3PY -0.43917 0.20218 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72697 0.05300 -1.23977 10 4XX 0.00000 0.00000 -0.49823 -0.79687 -1.08154 11 4YY 0.00000 0.00000 -0.49823 -0.79687 -1.08154 12 4ZZ 0.00000 0.00000 1.34846 -1.09204 -1.19450 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.46333 1.00644 0.00000 0.00000 0.00000 15 4YZ 1.00644 -0.46333 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00112 -0.24613 0.35227 17 2S 0.00000 0.00000 -0.43788 1.27465 -0.54800 18 2PX 0.09808 0.21305 0.00000 0.00000 0.00000 19 2PY 0.21305 -0.09808 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08737 0.13975 0.41625 21 3S 0.00000 0.00000 -3.22492 0.81714 -3.95491 22 3PX 0.20218 0.43917 0.00000 0.00000 0.00000 23 3PY 0.43917 -0.20218 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72697 -0.05300 -1.23977 25 4XX 0.00000 0.00000 0.49823 -0.79687 1.08154 26 4YY 0.00000 0.00000 0.49823 -0.79687 1.08154 27 4ZZ 0.00000 0.00000 -1.34846 -1.09204 1.19450 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.46333 1.00644 0.00000 0.00000 0.00000 30 4YZ 1.00644 -0.46333 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15415 0.47982 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ -0.05092 0.08421 0.00000 0.00000 0.61855 6 3S -0.25414 0.56011 0.00000 0.00000 0.45428 7 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 9 3PZ -0.03323 0.06062 0.00000 0.00000 0.22041 10 4XX -0.01204 -0.01007 0.00000 0.00000 0.00803 11 4YY -0.01204 -0.01007 0.00000 0.00000 0.00803 12 4ZZ -0.00698 -0.01465 0.00000 0.00000 -0.05050 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03518 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03518 0.00000 16 2 N 1S 0.01150 -0.01901 0.00000 0.00000 0.08568 17 2S -0.01901 0.02858 0.00000 0.00000 -0.20255 18 2PX 0.00000 0.00000 0.41148 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41148 0.00000 20 2PZ -0.08568 0.20255 0.00000 0.00000 -0.43505 21 3S 0.05658 -0.15707 0.00000 0.00000 -0.00389 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ -0.00916 0.02284 0.00000 0.00000 -0.16694 25 4XX 0.00417 -0.00783 0.00000 0.00000 0.00903 26 4YY 0.00417 -0.00783 0.00000 0.00000 0.00903 27 4ZZ -0.01590 0.03072 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4ZZ -0.00079 0.00034 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15415 0.47982 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.05092 -0.08421 0.00000 0.00000 0.61855 21 3S -0.25414 0.56011 0.00000 0.00000 -0.45428 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ 0.03323 -0.06062 0.00000 0.00000 0.22041 25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803 26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803 27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05050 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 21 22 23 24 25 21 3S 0.87710 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ -0.18689 0.00000 0.00000 0.08569 25 4XX -0.00486 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00486 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04749 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47982 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61855 6 3S -0.04368 0.43437 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00625 0.00000 0.00000 0.06009 18 2PX 0.00000 0.00000 0.05128 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05128 0.00000 20 2PZ -0.00414 0.06009 0.00000 0.00000 0.14829 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00093 22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000 24 3PZ -0.00120 0.01289 0.00000 0.00000 0.01990 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00138 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 0.87710 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01990 -0.00138 21 3S -0.16830 0.00000 0.00000 -0.03236 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03236 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00138 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 0.47982 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 0.61855 21 3S -0.04368 0.43437 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87710 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88935 3 2PX 0.63573 4 2PY 0.63573 5 2PZ 0.96485 6 3S 0.98352 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63573 19 2PY 0.63573 20 2PZ 0.96485 21 3S 0.98352 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450394 0.549606 2 N 0.549606 6.450394 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): = 38.8474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0490 YY= -10.0490 ZZ= -11.6070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5194 YY= 0.5194 ZZ= -1.0387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0063 YYYY= -8.0063 ZZZZ= -30.5677 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0688 YYZZ= -6.0688 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345480835494D+01 E-N=-3.026337852299D+02 KE= 1.084739631944D+02 Symmetry AG KE= 5.302679260706D+01 Symmetry B1G KE= 4.666239674766D-31 Symmetry B2G KE=-2.454422728235D-17 Symmetry B3G KE=-1.277716348675D-16 Symmetry AU KE= 1.518888925448D-30 Symmetry B1U KE= 4.865765391074D+01 Symmetry B2U KE= 3.394758338308D+00 Symmetry B3U KE= 3.394758338308D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446769 21.954603 2 (SGU)--O -14.445122 21.970867 3 (SGG)--O -1.123824 2.539875 4 (SGU)--O -0.553427 2.357960 5 (PIU)--O -0.462394 1.697379 6 (PIU)--O -0.462394 1.697379 7 (SGG)--O -0.426874 2.018919 8 (PIG)--V -0.024129 2.078646 9 (PIG)--V -0.024129 2.078646 10 (SGU)--V 0.413653 1.621654 11 (SGG)--V 0.591056 1.502008 12 (PIU)--V 0.605903 2.341472 13 (PIU)--V 0.605903 2.341472 14 (SGG)--V 0.640051 2.074492 15 (PIG)--V 0.751151 2.680761 16 (PIG)--V 0.751151 2.680761 17 (SGU)--V 0.785182 3.559777 18 (SGU)--V 1.238891 2.872767 19 (DLTG)--V 1.449917 2.592489 20 (DLTG)--V 1.449917 2.592489 21 (PIU)--V 1.547985 2.994364 22 (PIU)--V 1.547985 2.994364 23 (DLTU)--V 1.939003 3.095247 24 (DLTU)--V 1.939003 3.095247 25 (SGG)--V 2.404322 4.077984 26 (PIG)--V 2.593676 3.925248 27 (PIG)--V 2.593676 3.925248 28 (SGU)--V 2.816697 5.872621 29 (SGG)--V 3.289396 8.512810 30 (SGU)--V 3.588163 9.618792 Total kinetic energy from orbitals= 1.084739631944D+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: N2 Optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23056 2 N 1 S Val( 2S) 1.62482 -0.66455 3 N 1 S Ryd( 3S) 0.02193 0.91130 4 N 1 S Ryd( 4S) 0.00002 3.37466 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34166 -0.18558 10 N 1 pz Ryd( 3p) 0.00667 0.62727 11 N 1 dxy Ryd( 3d) 0.00000 1.69446 12 N 1 dxz Ryd( 3d) 0.00455 2.05436 13 N 1 dyz Ryd( 3d) 0.00455 2.05436 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55316 16 N 2 S Cor( 1S) 1.99975 -14.23056 17 N 2 S Val( 2S) 1.62482 -0.66455 18 N 2 S Ryd( 3S) 0.02193 0.91130 19 N 2 S Ryd( 4S) 0.00002 3.37466 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34166 -0.18558 25 N 2 pz Ryd( 3p) 0.00667 0.62727 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05436 28 N 2 dyz Ryd( 3d) 0.00455 2.05436 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55316 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04294 7.00000 N 2 0.00000 1.99975 4.95730 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91461 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91461 ( 99.1461% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 0.6135% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98686 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( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99368) LP ( 1) N 1 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99368) LP ( 1) N 2 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.98 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.98 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24058 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46239 3. BD ( 3) N 1 - N 2 2.00000 -0.46239 4. CR ( 1) N 1 1.99975 -14.23125 18(v) 5. CR ( 1) N 2 1.99975 -14.23125 8(v) 6. LP ( 1) N 1 1.99368 -0.63887 18(v) 7. LP ( 1) N 2 1.99368 -0.63887 8(v) 8. RY*( 1) N 1 0.00653 0.73201 9. RY*( 2) N 1 0.00004 1.44196 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33419 13. RY*( 6) N 1 0.00000 1.69446 14. RY*( 7) N 1 0.00000 2.05052 15. RY*( 8) N 1 0.00000 2.05052 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91880 18. RY*( 1) N 2 0.00653 0.73201 19. RY*( 2) N 2 0.00004 1.44196 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33419 23. RY*( 6) N 2 0.00000 1.69446 24. RY*( 7) N 2 0.00000 2.05052 25. RY*( 8) N 2 0.00000 2.05052 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91880 28. BD*( 1) N 1 - N 2 0.00000 0.89829 29. BD*( 2) N 1 - N 2 0.00000 0.02501 30. BD*( 3) N 1 - N 2 0.00000 0.02501 ------------------------------- Total Lewis 13.98686 ( 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-SKLB-L1WOLF-016|FOpt|RB3LYP|6-31G(d,p)|N2|CB5418 |21-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine pop=(full,nbo)||N2 Optimisation||0,1|N,-3.8659516907,2 .5470949078,0.4589416159|N,-4.2772381193,3.3380333022,1.1127207741||Ve rsion=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241287|RMSD=8.417e-010|RMS F=3.369e-005|Dipole=0.,0.,0.|Quadrupole=0.225799,-0.2068067,-0.0189923 ,0.3083244,0.2548568,-0.4901111|PG=D*H [C*(N1.N1)]||@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 01:03:07 2019. 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: "H:\Chemistry Year 1\Introduction to Molecular Modelling 2\CBodhidatta_n2_optf_pop.chk" --------------- N2 Optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-3.8659516907,2.5470949078,0.4589416159 N,0,-4.2772381193,3.3380333022,1.1127207741 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.865952 2.547095 0.458942 2 7 0 -4.277238 3.338033 1.112721 --------------------------------------------------------------------- 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 0.552758 2 7 0 0.000000 0.000000 -0.552758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0599620 59.0599620 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 23.4548083549 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: "H:\Chemistry Year 1\Introduction to Molecular Modelling 2\CBodhidatta_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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) = -109.524128675 A.U. after 1 cycles NFock= 1 Conv=0.22D-31 -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 2.44D+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 8.12D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.35D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.55D-07 2.03D-04. 4 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.85D-10 6.60D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.37D-13 3.13D-07. InvSVY: IOpt=1 It= 1 EMax= 2.76D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44677 -14.44512 -1.12382 -0.55343 -0.46239 Alpha occ. eigenvalues -- -0.46239 -0.42687 Alpha virt. eigenvalues -- -0.02413 -0.02413 0.41365 0.59106 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75115 0.75115 0.78518 Alpha virt. eigenvalues -- 1.23889 1.44992 1.44992 1.54798 1.54798 Alpha virt. eigenvalues -- 1.93900 1.93900 2.40432 2.59368 2.59368 Alpha virt. eigenvalues -- 2.81670 3.28940 3.58816 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44677 -14.44512 -1.12382 -0.55343 -0.46239 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33497 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.32772 4 2PY 0.00000 0.00000 0.00000 0.00000 0.31359 5 2PZ -0.00120 -0.00217 -0.22969 0.21418 0.00000 6 3S 0.00196 0.00542 0.19062 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.16923 8 3PY 0.00000 0.00000 0.00000 0.00000 0.16193 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 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 -0.02802 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02681 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33497 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.32772 19 2PY 0.00000 0.00000 0.00000 0.00000 0.31359 20 2PZ 0.00120 -0.00217 0.22969 0.21418 0.00000 21 3S 0.00196 -0.00542 0.19062 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.16923 23 3PY 0.00000 0.00000 0.00000 0.00000 0.16193 24 3PZ -0.00043 -0.00156 0.03272 0.06240 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 0.02802 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.02681 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46239 -0.42687 -0.02413 -0.02413 0.41365 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX -0.31359 0.00000 0.42546 -0.27174 0.00000 4 2PY 0.32772 0.00000 0.27174 0.42546 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12332 6 3S 0.00000 0.34074 0.00000 0.00000 3.85278 7 3PX -0.16193 0.00000 0.47156 -0.30118 0.00000 8 3PY 0.16923 0.00000 0.30118 0.47156 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58347 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04682 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.02681 0.00000 0.01115 -0.00712 0.00000 15 4YZ -0.02802 0.00000 0.00712 0.01115 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX -0.31359 0.00000 -0.42546 0.27174 0.00000 19 2PY 0.32772 0.00000 -0.27174 -0.42546 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12332 21 3S 0.00000 0.34074 0.00000 0.00000 -3.85278 22 3PX -0.16193 0.00000 -0.47156 0.30118 0.00000 23 3PY 0.16923 0.00000 -0.30118 -0.47156 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58347 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04682 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02681 0.00000 0.01115 -0.00712 0.00000 30 4YZ 0.02802 0.00000 0.00712 0.01115 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59106 0.60590 0.60590 0.64005 0.75115 1 1 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 2 2S 0.45993 0.00000 0.00000 -0.73278 0.00000 3 2PX 0.00000 0.62838 -0.07510 0.00000 -0.46382 4 2PY 0.00000 0.07510 0.62838 0.00000 -0.50473 5 2PZ -0.36274 0.00000 0.00000 -0.37661 0.00000 6 3S -0.31156 0.00000 0.00000 1.03741 0.00000 7 3PX 0.00000 -0.62325 0.07448 0.00000 0.82334 8 3PY 0.00000 -0.07448 -0.62325 0.00000 0.89596 9 3PZ 0.89039 0.00000 0.00000 0.38364 0.00000 10 4XX 0.04743 0.00000 0.00000 -0.14906 0.00000 11 4YY 0.04743 0.00000 0.00000 -0.14906 0.00000 12 4ZZ 0.15521 0.00000 0.00000 -0.17384 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08252 0.00986 0.00000 -0.03175 15 4YZ 0.00000 -0.00986 -0.08252 0.00000 -0.03455 16 2 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 17 2S 0.45993 0.00000 0.00000 -0.73278 0.00000 18 2PX 0.00000 0.62838 -0.07510 0.00000 0.46382 19 2PY 0.00000 0.07510 0.62838 0.00000 0.50473 20 2PZ 0.36274 0.00000 0.00000 0.37661 0.00000 21 3S -0.31156 0.00000 0.00000 1.03741 0.00000 22 3PX 0.00000 -0.62325 0.07448 0.00000 -0.82334 23 3PY 0.00000 -0.07448 -0.62325 0.00000 -0.89596 24 3PZ -0.89039 0.00000 0.00000 -0.38364 0.00000 25 4XX 0.04743 0.00000 0.00000 -0.14906 0.00000 26 4YY 0.04743 0.00000 0.00000 -0.14906 0.00000 27 4ZZ 0.15521 0.00000 0.00000 -0.17384 0.00000 28 4XY 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88935 3 2PX 0.63573 4 2PY 0.63573 5 2PZ 0.96485 6 3S 0.98352 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63573 19 2PY 0.63573 20 2PZ 0.96485 21 3S 0.98352 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450394 0.549606 2 N 0.549606 6.450394 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): = 38.8474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0490 YY= -10.0490 ZZ= -11.6070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5194 YY= 0.5194 ZZ= -1.0387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0063 YYYY= -8.0063 ZZZZ= -30.5677 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0688 YYZZ= -6.0688 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345480835494D+01 E-N=-3.026337852299D+02 KE= 1.084739631944D+02 Symmetry AG KE= 5.302679260706D+01 Symmetry B1G KE= 7.794648044473D-31 Symmetry B2G KE=-8.798762326574D-17 Symmetry B3G KE= 1.006475446800D-16 Symmetry AU KE= 1.745077625195D-30 Symmetry B1U KE= 4.865765391074D+01 Symmetry B2U KE= 3.394758338308D+00 Symmetry B3U KE= 3.394758338308D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446769 21.954603 2 (SGU)--O -14.445122 21.970867 3 (SGG)--O -1.123824 2.539875 4 (SGU)--O -0.553427 2.357960 5 (PIU)--O -0.462394 1.697379 6 (PIU)--O -0.462394 1.697379 7 (SGG)--O -0.426874 2.018919 8 (PIG)--V -0.024129 2.078646 9 (PIG)--V -0.024129 2.078646 10 (SGU)--V 0.413653 1.621654 11 (SGG)--V 0.591056 1.502008 12 (PIU)--V 0.605903 2.341472 13 (PIU)--V 0.605903 2.341472 14 (SGG)--V 0.640051 2.074492 15 (PIG)--V 0.751151 2.680761 16 (PIG)--V 0.751151 2.680761 17 (SGU)--V 0.785182 3.559777 18 (SGU)--V 1.238891 2.872767 19 (DLTG)--V 1.449917 2.592489 20 (DLTG)--V 1.449917 2.592489 21 (PIU)--V 1.547985 2.994364 22 (PIU)--V 1.547985 2.994364 23 (DLTU)--V 1.939003 3.095247 24 (DLTU)--V 1.939003 3.095247 25 (SGG)--V 2.404322 4.077984 26 (PIG)--V 2.593676 3.925248 27 (PIG)--V 2.593676 3.925248 28 (SGU)--V 2.816697 5.872621 29 (SGG)--V 3.289396 8.512810 30 (SGU)--V 3.588163 9.618792 Total kinetic energy from orbitals= 1.084739631944D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.334 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.342 ******************************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: N2 Optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23056 2 N 1 S Val( 2S) 1.62482 -0.66455 3 N 1 S Ryd( 3S) 0.02193 0.91130 4 N 1 S Ryd( 4S) 0.00002 3.37466 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34166 -0.18558 10 N 1 pz Ryd( 3p) 0.00667 0.62727 11 N 1 dxy Ryd( 3d) 0.00000 1.69446 12 N 1 dxz Ryd( 3d) 0.00455 2.05436 13 N 1 dyz Ryd( 3d) 0.00455 2.05436 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55316 16 N 2 S Cor( 1S) 1.99975 -14.23056 17 N 2 S Val( 2S) 1.62482 -0.66455 18 N 2 S Ryd( 3S) 0.02193 0.91130 19 N 2 S Ryd( 4S) 0.00002 3.37466 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34166 -0.18558 25 N 2 pz Ryd( 3p) 0.00667 0.62727 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05436 28 N 2 dyz Ryd( 3d) 0.00455 2.05436 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55316 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04294 7.00000 N 2 0.00000 1.99975 4.95730 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91461 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91461 ( 99.1461% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 0.6135% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98686 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( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99368) LP ( 1) N 1 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99368) LP ( 1) N 2 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.98 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.98 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24058 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46239 3. BD ( 3) N 1 - N 2 2.00000 -0.46239 4. CR ( 1) N 1 1.99975 -14.23125 18(v) 5. CR ( 1) N 2 1.99975 -14.23125 8(v) 6. LP ( 1) N 1 1.99368 -0.63887 18(v) 7. LP ( 1) N 2 1.99368 -0.63887 8(v) 8. RY*( 1) N 1 0.00653 0.73201 9. RY*( 2) N 1 0.00004 1.44196 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33419 13. RY*( 6) N 1 0.00000 1.69446 14. RY*( 7) N 1 0.00000 2.05052 15. RY*( 8) N 1 0.00000 2.05052 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91880 18. RY*( 1) N 2 0.00653 0.73201 19. RY*( 2) N 2 0.00004 1.44196 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33419 23. RY*( 6) N 2 0.00000 1.69446 24. RY*( 7) N 2 0.00000 2.05052 25. RY*( 8) N 2 0.00000 2.05052 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91880 28. BD*( 1) N 1 - N 2 0.00000 0.89829 29. BD*( 2) N 1 - N 2 0.00000 0.02501 30. BD*( 3) N 1 - N 2 0.00000 0.02501 ------------------------------- Total Lewis 13.98686 ( 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 --- 0.0012 0.0019 0.0019 11.2302 11.2302 2457.1615 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 2457.1615 Red. masses -- 14.0031 Frc consts -- 49.8128 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 30.55778 30.55778 X 0.00000 -0.61782 0.78632 Y 0.00000 0.78632 0.61782 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.83443 Rotational constant (GHZ): 59.059962 Zero-point vibrational energy 14697.1 (Joules/Mol) 3.51269 (Kcal/Mol) Vibrational temperatures: 3535.30 (Kelvin) Zero-point correction= 0.005598 (Hartree/Particle) Thermal correction to Energy= 0.007958 Thermal correction to Enthalpy= 0.008903 Thermal correction to Gibbs Free Energy= -0.012852 Sum of electronic and zero-point Energies= -109.518531 Sum of electronic and thermal Energies= -109.516170 Sum of electronic and thermal Enthalpies= -109.515226 Sum of electronic and thermal Free Energies= -109.536981 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.994 4.970 45.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.862 Vibrational 3.513 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.815572D+06 5.911462 13.611645 Total V=0 0.306392D+09 8.486278 19.540377 Vib (Bot) 0.266187D-02 -2.574813 -5.928725 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 0.525944D+02 1.720939 3.962609 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000021706 0.000041742 0.000034503 2 7 0.000021706 -0.000041742 -0.000034503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041742 RMS 0.000033685 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058343 RMS 0.000058343 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 1.59975 ITU= 0 Eigenvalues --- 1.59975 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08912 -0.00006 0.00000 -0.00004 -0.00004 2.08909 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-1.063903D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-016|Freq|RB3LYP|6-31G(d,p)|N2|CB5418 |21-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||N2 Optimisation||0,1|N,-3.8659516907,2.5470949078,0. 4589416159|N,-4.2772381193,3.3380333022,1.1127207741||Version=EM64W-G0 9RevD.01|State=1-SGG|HF=-109.5241287|RMSD=2.193e-032|RMSF=3.368e-005|Z eroPoint=0.0055978|Thermal=0.0079584|Dipole=0.,0.,0.|DipoleDeriv=0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=7.1339198,-1.91 54065,9.8213999,-1.5832495,3.044722,8.6546389|PG=D*H [C*(N1.N1)]|NImag =0||0.22144548,-0.42579402,0.81887114,-0.35195568,0.67684037,0.5595006 7,-0.22144548,0.42579402,0.35195568,0.22144548,0.42579402,-0.81887114, -0.67684037,-0.42579402,0.81887114,0.35195568,-0.67684037,-0.55950067, -0.35195568,0.67684037,0.55950067||0.00002171,-0.00004174,-0.00003450, -0.00002171,0.00004174,0.00003450|||@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 01:03:34 2019.