Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3168. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2019 ****************************************** %chk=C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP18_HCN_OPTI MISATION.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.49643 H 0. 0. -1.59643 N 0. 0. 0.65357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1 estimate D2E/DX2 ! ! R2 R(1,3) 1.15 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.496429 2 1 0 0.000000 0.000000 -1.596429 3 7 0 0.000000 0.000000 0.653571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.100000 0.000000 3 N 1.150000 2.250000 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.496429 2 1 0 0.000000 0.000000 -1.596429 3 7 0 0.000000 0.000000 0.653571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.2763572 44.2763572 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8592221971 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+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= 35 RedAO= T EigKep= 5.95D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 ExpMin= 1.61D-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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1086722. 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) = -93.4237928416 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.35818 -10.24633 -0.92206 -0.59837 -0.37939 Alpha occ. eigenvalues -- -0.36037 -0.36037 Alpha virt. eigenvalues -- 0.02273 0.02273 0.07098 0.28080 0.51926 Alpha virt. eigenvalues -- 0.51926 0.63460 0.69678 0.77120 0.77120 Alpha virt. eigenvalues -- 0.79200 1.06739 1.44283 1.44535 1.44535 Alpha virt. eigenvalues -- 1.50486 1.50486 1.95411 1.95411 2.10341 Alpha virt. eigenvalues -- 2.10341 2.35900 2.81962 2.81962 2.85050 Alpha virt. eigenvalues -- 3.48470 3.85288 4.64728 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.35818 -10.24633 -0.92206 -0.59837 -0.37939 1 1 C 1S 0.00004 0.99250 -0.15321 0.12768 0.06915 2 2S 0.00017 0.04917 0.28857 -0.26385 -0.15167 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 -0.00075 0.00002 0.21337 0.34331 -0.24101 6 3S -0.00201 -0.00398 0.08473 -0.26038 -0.09223 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 -0.00146 0.00417 -0.08784 0.09844 0.01847 10 4XX 0.00009 -0.01055 -0.01913 0.00843 0.00350 11 4YY 0.00009 -0.01055 -0.01913 0.00843 0.00350 12 4ZZ -0.00204 -0.00785 0.01209 -0.00691 0.02555 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 H 1S 0.00050 -0.00101 0.03089 -0.30397 0.08480 17 2S -0.00036 0.00320 -0.04324 -0.17443 0.13634 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00056 -0.00081 0.00600 -0.01711 -0.00393 21 3 N 1S 0.99281 -0.00067 -0.18449 -0.06996 -0.11640 22 2S 0.03475 -0.00018 0.36998 0.15235 0.24543 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00245 0.00042 -0.20523 -0.00827 0.51206 26 3S 0.00565 -0.00419 0.39788 0.14951 0.45652 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00092 0.00221 -0.07543 0.01491 0.26833 30 4XX -0.00834 0.00003 -0.01763 -0.00449 0.00401 31 4YY -0.00834 0.00003 -0.01763 -0.00449 0.00401 32 4ZZ -0.00684 -0.00015 0.01134 -0.00381 -0.04858 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.36037 -0.36037 0.02273 0.02273 0.07098 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.12050 2 2S 0.00000 0.00000 0.00000 0.00000 -0.16513 3 2PX 0.41555 0.00000 0.00000 0.43615 0.00000 4 2PY 0.00000 0.41555 0.43615 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.27829 6 3S 0.00000 0.00000 0.00000 0.00000 -1.52428 7 3PX 0.23454 0.00000 0.00000 0.66385 0.00000 8 3PY 0.00000 0.23454 0.66385 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.69713 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00294 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00294 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.03807 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.02382 0.00000 0.00000 -0.03936 0.00000 15 4YZ 0.00000 0.02382 -0.03936 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.19184 17 2S 0.00000 0.00000 0.00000 0.00000 1.82806 18 3PX 0.00987 0.00000 0.00000 0.02749 0.00000 19 3PY 0.00000 0.00987 0.02749 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01517 21 3 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03182 22 2S 0.00000 0.00000 0.00000 0.00000 0.12588 23 2PX 0.45862 0.00000 0.00000 -0.46780 0.00000 24 2PY 0.00000 0.45862 -0.46780 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.18037 26 3S 0.00000 0.00000 0.00000 0.00000 -0.06332 27 3PX 0.25151 0.00000 0.00000 -0.59950 0.00000 28 3PY 0.00000 0.25151 -0.59950 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12762 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00471 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00471 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01293 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ -0.03379 0.00000 0.00000 -0.00375 0.00000 35 4YZ 0.00000 -0.03379 -0.00375 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.28080 0.51926 0.51926 0.63460 0.69678 1 1 C 1S 0.01573 0.00000 0.00000 0.03937 0.04838 2 2S 0.25359 0.00000 0.00000 0.58085 -0.23648 3 2PX 0.00000 0.00000 -0.99739 0.00000 0.00000 4 2PY 0.00000 -0.99739 0.00000 0.00000 0.00000 5 2PZ -0.15044 0.00000 0.00000 0.22922 -0.75440 6 3S -2.91491 0.00000 0.00000 1.18715 -0.35024 7 3PX 0.00000 0.00000 1.11467 0.00000 0.00000 8 3PY 0.00000 1.11467 0.00000 0.00000 0.00000 9 3PZ -3.66798 0.00000 0.00000 1.19446 2.37457 10 4XX 0.00341 0.00000 0.00000 -0.01916 -0.05551 11 4YY 0.00341 0.00000 0.00000 -0.01916 -0.05551 12 4ZZ 0.05354 0.00000 0.00000 0.23385 0.16119 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02737 0.00000 0.00000 15 4YZ 0.00000 -0.02737 0.00000 0.00000 0.00000 16 2 H 1S 0.31281 0.00000 0.00000 0.41055 0.52433 17 2S -2.12365 0.00000 0.00000 0.05767 1.07091 18 3PX 0.00000 0.00000 0.00108 0.00000 0.00000 19 3PY 0.00000 0.00108 0.00000 0.00000 0.00000 20 3PZ -0.00194 0.00000 0.00000 -0.04178 0.01162 21 3 N 1S -0.12347 0.00000 0.00000 0.05704 -0.03056 22 2S 0.11149 0.00000 0.00000 -0.26216 -0.19632 23 2PX 0.00000 0.00000 -0.15558 0.00000 0.00000 24 2PY 0.00000 -0.15558 0.00000 0.00000 0.00000 25 2PZ -0.07914 0.00000 0.00000 -0.54409 -0.15054 26 3S 4.28521 0.00000 0.00000 -1.52868 -0.78978 27 3PX 0.00000 0.00000 0.01624 0.00000 0.00000 28 3PY 0.00000 0.01624 0.00000 0.00000 0.00000 29 3PZ -1.76403 0.00000 0.00000 1.88984 -0.27281 30 4XX -0.05686 0.00000 0.00000 -0.04993 0.01628 31 4YY -0.05686 0.00000 0.00000 -0.04993 0.01628 32 4ZZ 0.01848 0.00000 0.00000 -0.11859 -0.22238 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.08055 0.00000 0.00000 35 4YZ 0.00000 0.08055 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.77120 0.77120 0.79200 1.06739 1.44283 1 1 C 1S 0.00000 0.00000 -0.04173 0.03359 -0.03491 2 2S 0.00000 0.00000 1.49423 -0.21169 -0.10793 3 2PX 0.00000 0.27696 0.00000 0.00000 0.00000 4 2PY 0.27696 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.37901 -0.64783 0.15978 6 3S 0.00000 0.00000 -2.26964 -0.48540 -5.09776 7 3PX 0.00000 -0.73714 0.00000 0.00000 0.00000 8 3PY -0.73714 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 2.11677 -1.11729 -5.60829 10 4XX 0.00000 0.00000 0.13333 -0.05804 0.16116 11 4YY 0.00000 0.00000 0.13333 -0.05804 0.16116 12 4ZZ 0.00000 0.00000 -0.06980 0.01989 -0.29495 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.07209 0.00000 0.00000 0.00000 15 4YZ -0.07209 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 -0.34039 -0.99415 -0.28805 17 2S 0.00000 0.00000 2.38165 0.09437 -1.92155 18 3PX 0.00000 -0.03150 0.00000 0.00000 0.00000 19 3PY -0.03150 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.09868 0.11388 -0.01731 21 3 N 1S 0.00000 0.00000 0.03327 -0.05513 -0.09160 22 2S 0.00000 0.00000 0.04232 0.25838 -1.89736 23 2PX 0.00000 -0.95284 0.00000 0.00000 0.00000 24 2PY -0.95284 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.22155 -0.74116 0.02203 26 3S 0.00000 0.00000 -1.05625 1.21404 9.25377 27 3PX 0.00000 1.35014 0.00000 0.00000 0.00000 28 3PY 1.35014 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.13738 -0.03183 -3.13805 30 4XX 0.00000 0.00000 -0.00379 0.05515 -0.17684 31 4YY 0.00000 0.00000 -0.00379 0.05515 -0.17684 32 4ZZ 0.00000 0.00000 0.11816 -0.16348 -0.27823 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00768 0.00000 0.00000 0.00000 35 4YZ 0.00768 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.44535 1.44535 1.50486 1.50486 1.95411 1 1 C 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 0.00000 -0.17594 0.00000 0.00000 0.00000 4 2PY -0.17594 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 0.00000 0.25668 0.00000 0.00000 0.00000 8 3PY 0.25668 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 0.61528 0.00000 -0.62368 11 4YY 0.00000 0.00000 -0.61528 0.00000 0.62368 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.71047 0.00000 14 4XZ 0.00000 0.61360 0.00000 0.00000 0.00000 15 4YZ 0.61360 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 -0.36100 0.00000 0.00000 0.00000 19 3PY -0.36100 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 -0.19995 0.00000 0.00000 0.00000 24 2PY -0.19995 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PX 0.00000 -0.12600 0.00000 0.00000 0.00000 28 3PY -0.12600 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 0.52347 0.00000 0.70251 31 4YY 0.00000 0.00000 -0.52347 0.00000 -0.70251 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.60445 0.00000 34 4XZ 0.00000 -0.42521 0.00000 0.00000 0.00000 35 4YZ -0.42521 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.95411 2.10341 2.10341 2.35900 2.81962 1 1 C 1S 0.00000 0.00000 0.00000 -0.10417 0.00000 2 2S 0.00000 0.00000 0.00000 -0.23490 0.00000 3 2PX 0.00000 -0.28709 0.00000 0.00000 0.23262 4 2PY 0.00000 0.00000 -0.28709 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.20321 0.00000 6 3S 0.00000 0.00000 0.00000 -1.29873 0.00000 7 3PX 0.00000 -0.35130 0.00000 0.00000 0.11574 8 3PY 0.00000 0.00000 -0.35130 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -1.02952 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.47779 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.47779 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.26693 0.00000 13 4XY -0.72016 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.11822 0.00000 0.00000 1.10060 15 4YZ 0.00000 0.00000 -0.11822 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 -0.22287 0.00000 17 2S 0.00000 0.00000 0.00000 0.04493 0.00000 18 3PX 0.00000 0.79790 0.00000 0.00000 0.62256 19 3PY 0.00000 0.00000 0.79790 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.69797 0.00000 21 3 N 1S 0.00000 0.00000 0.00000 -0.03369 0.00000 22 2S 0.00000 0.00000 0.00000 -0.93703 0.00000 23 2PX 0.00000 -0.06320 0.00000 0.00000 -0.22053 24 2PY 0.00000 0.00000 -0.06320 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.36361 0.00000 26 3S 0.00000 0.00000 0.00000 2.47868 0.00000 27 3PX 0.00000 0.36967 0.00000 0.00000 -0.27692 28 3PY 0.00000 0.00000 0.36967 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 -1.26882 0.00000 30 4XX 0.00000 0.00000 0.00000 -0.26792 0.00000 31 4YY 0.00000 0.00000 0.00000 -0.26792 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.46125 0.00000 33 4XY 0.81119 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 -0.74046 0.00000 0.00000 0.87636 35 4YZ 0.00000 0.00000 -0.74046 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 2.81962 2.85050 3.48470 3.85288 4.64728 1 1 C 1S 0.00000 -0.11280 -0.28433 -0.00233 0.36800 2 2S 0.00000 -1.05010 2.33316 0.08583 -2.13678 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.23262 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -1.41440 0.05146 0.35038 0.22735 6 3S 0.00000 -2.06796 0.95290 -3.41704 -0.20615 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.11574 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -1.91692 -0.73325 -3.22768 0.02578 10 4XX 0.00000 0.10177 -1.48373 -0.02292 0.99717 11 4YY 0.00000 0.10177 -1.48373 -0.02292 0.99717 12 4ZZ 0.00000 -0.51463 0.20196 0.14840 3.25039 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 1.10060 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.14291 -0.61193 -0.18460 -0.95677 17 2S 0.00000 -0.78209 -0.79408 -1.01633 0.02435 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.62256 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.42494 -0.90377 0.02427 -1.02254 21 3 N 1S 0.00000 -0.06301 -0.03414 -0.53888 -0.06034 22 2S 0.00000 -0.35302 -0.40389 0.61245 -0.71108 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY -0.22053 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 -0.61966 0.51468 0.32141 0.98133 26 3S 0.00000 4.00348 0.42125 7.10009 -0.06981 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY -0.27692 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 -1.99171 -0.05308 -2.07802 0.27228 30 4XX 0.00000 -0.64269 0.08678 -1.67278 0.06936 31 4YY 0.00000 -0.64269 0.08678 -1.67278 0.06936 32 4ZZ 0.00000 1.39823 -0.52407 -1.58912 -0.67485 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.87636 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05921 2 2S -0.07917 0.35661 3 2PX 0.00000 0.00000 0.34537 4 2PY 0.00000 0.00000 0.00000 0.34537 5 2PZ -0.01100 0.01508 0.00000 0.00000 0.44294 6 3S -0.11312 0.21389 0.00000 0.00000 -0.09816 7 3PX 0.00000 0.00000 0.19493 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19493 0.00000 9 3PZ 0.06288 -0.10784 0.00000 0.00000 0.02121 10 4XX -0.01245 -0.01759 0.00000 0.00000 -0.00406 11 4YY -0.01245 -0.01759 0.00000 0.00000 -0.00406 12 4ZZ -0.01751 0.00210 0.00000 0.00000 -0.01190 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01980 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01980 0.00000 16 2 H 1S -0.07737 0.15241 0.00000 0.00000 -0.23640 17 2S -0.00609 0.02605 0.00000 0.00000 -0.20394 18 3PX 0.00000 0.00000 0.00821 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00821 0.00000 20 3PZ -0.00837 0.01360 0.00000 0.00000 -0.00730 21 3 N 1S 0.02134 -0.03398 0.00000 0.00000 -0.07215 22 2S -0.04088 0.05867 0.00000 0.00000 0.14413 23 2PX 0.00000 0.00000 0.38116 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.38116 0.00000 25 2PZ 0.13243 -0.26937 0.00000 0.00000 -0.34008 26 3S -0.02893 0.01185 0.00000 0.00000 0.05238 27 3PX 0.00000 0.00000 0.20904 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.20904 0.00000 29 3PZ 0.06842 -0.13258 0.00000 0.00000 -0.15129 30 4XX 0.00486 -0.00902 0.00000 0.00000 -0.01253 31 4YY 0.00486 -0.00902 0.00000 0.00000 -0.01253 32 4ZZ -0.01147 0.02327 0.00000 0.00000 0.02565 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 -0.02809 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.02809 0.00000 6 7 8 9 10 6 3S 0.16700 7 3PX 0.00000 0.11002 8 3PY 0.00000 0.00000 0.11002 9 3PZ -0.06958 0.00000 0.00000 0.03554 10 4XX -0.00819 0.00000 0.00000 0.00506 0.00112 11 4YY -0.00819 0.00000 0.00000 0.00506 0.00112 12 4ZZ 0.00100 0.00000 0.00000 -0.00260 -0.00023 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01117 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01117 0.00000 0.00000 16 2 H 1S 0.14790 0.00000 0.00000 -0.06215 -0.00569 17 2S 0.05834 0.00000 0.00000 -0.02168 -0.00040 18 3PX 0.00000 0.00463 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00463 0.00000 0.00000 20 3PZ 0.01066 0.00000 0.00000 -0.00458 -0.00053 21 3 N 1S 0.02265 0.00000 0.00000 0.01144 0.00526 22 2S -0.06205 0.00000 0.00000 -0.02604 -0.00986 23 2PX 0.00000 0.21513 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.21513 0.00000 0.00000 25 2PZ -0.12492 0.00000 0.00000 0.05335 0.01129 26 3S -0.09462 0.00000 0.00000 -0.02365 -0.00942 27 3PX 0.00000 0.11798 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.11798 0.00000 0.00000 29 3PZ -0.07006 0.00000 0.00000 0.02612 0.00497 30 4XX -0.00136 0.00000 0.00000 0.00239 0.00062 31 4YY -0.00136 0.00000 0.00000 0.00239 0.00062 32 4ZZ 0.01289 0.00000 0.00000 -0.00452 -0.00084 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 -0.01585 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 -0.01585 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00112 12 4ZZ -0.00023 0.00182 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00113 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 16 2 H 1S -0.00569 0.00929 0.00000 0.00000 0.00000 17 2S -0.00040 0.00828 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00047 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00047 20 3PZ -0.00053 0.00019 0.00000 0.00000 0.00000 21 3 N 1S 0.00526 -0.01349 0.00000 0.00000 0.00000 22 2S -0.00986 0.01924 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.02185 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.02185 25 2PZ 0.01129 0.02132 0.00000 0.00000 0.00000 26 3S -0.00942 0.03092 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.01198 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.01198 29 3PZ 0.00497 0.01165 0.00000 0.00000 0.00000 30 4XX 0.00062 -0.00013 0.00000 0.00000 0.00000 31 4YY 0.00062 -0.00013 0.00000 0.00000 0.00000 32 4ZZ -0.00084 -0.00213 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 -0.00161 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00161 16 17 18 19 20 16 2 H 1S 0.20109 17 2S 0.12649 0.10179 18 3PX 0.00000 0.00000 0.00019 19 3PY 0.00000 0.00000 0.00000 0.00019 20 3PZ 0.01011 0.00437 0.00000 0.00000 0.00069 21 3 N 1S 0.01239 0.00790 0.00000 0.00000 0.00221 22 2S -0.02810 -0.01824 0.00000 0.00000 -0.00267 23 2PX 0.00000 0.00000 0.00906 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00906 0.00000 25 2PZ 0.07919 0.16027 0.00000 0.00000 -0.00621 26 3S 0.01113 0.03789 0.00000 0.00000 -0.00392 27 3PX 0.00000 0.00000 0.00497 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00497 0.00000 29 3PZ 0.03178 0.07451 0.00000 0.00000 -0.00353 30 4XX 0.00231 0.00419 0.00000 0.00000 -0.00010 31 4YY 0.00231 0.00419 0.00000 0.00000 -0.00010 32 4ZZ -0.00523 -0.01290 0.00000 0.00000 0.00064 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 -0.00067 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.00067 0.00000 21 22 23 24 25 21 3 N 1S 2.07629 22 2S -0.14597 0.44308 23 2PX 0.00000 0.00000 0.42066 24 2PY 0.00000 0.00000 0.00000 0.42066 25 2PZ -0.04718 0.09680 0.00000 0.00000 0.60881 26 3S -0.26278 0.56445 0.00000 0.00000 0.30172 27 3PX 0.00000 0.00000 0.23070 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.23070 0.00000 29 3PZ -0.03854 0.08038 0.00000 0.00000 0.30552 30 4XX -0.01036 -0.01302 0.00000 0.00000 0.01146 31 4YY -0.01036 -0.01302 0.00000 0.00000 0.01146 32 4ZZ -0.00591 -0.01709 0.00000 0.00000 -0.05431 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 -0.03100 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.03100 0.00000 26 27 28 29 30 26 3S 0.77825 27 3PX 0.00000 0.12652 28 3PY 0.00000 0.00000 0.12652 29 3PZ 0.18940 0.00000 0.00000 0.15584 30 4XX -0.01180 0.00000 0.00000 0.00469 0.00083 31 4YY -0.01180 0.00000 0.00000 0.00469 0.00083 32 4ZZ -0.03655 0.00000 0.00000 -0.02788 -0.00064 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 -0.01700 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 -0.01700 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00083 32 4ZZ -0.00064 0.00510 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00228 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00228 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05921 2 2S -0.01734 0.35661 3 2PX 0.00000 0.00000 0.34537 4 2PY 0.00000 0.00000 0.00000 0.34537 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44294 6 3S -0.02084 0.17373 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11106 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11106 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.01208 10 4XX -0.00098 -0.01249 0.00000 0.00000 0.00000 11 4YY -0.00098 -0.01249 0.00000 0.00000 0.00000 12 4ZZ -0.00139 0.00149 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 H 1S -0.00242 0.04076 0.00000 0.00000 0.08582 17 2S -0.00055 0.01229 0.00000 0.00000 0.05415 18 3PX 0.00000 0.00000 0.00121 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00121 0.00000 20 3PZ -0.00036 0.00391 0.00000 0.00000 0.00262 21 3 N 1S 0.00000 -0.00117 0.00000 0.00000 -0.00488 22 2S -0.00099 0.01478 0.00000 0.00000 0.05147 23 2PX 0.00000 0.00000 0.05584 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.05584 0.00000 25 2PZ -0.00684 0.08015 0.00000 0.00000 0.11866 26 3S -0.00240 0.00515 0.00000 0.00000 0.01650 27 3PX 0.00000 0.00000 0.06581 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.06581 0.00000 29 3PZ -0.01084 0.08102 0.00000 0.00000 0.02311 30 4XX 0.00002 -0.00146 0.00000 0.00000 -0.00273 31 4YY 0.00002 -0.00146 0.00000 0.00000 -0.00273 32 4ZZ -0.00146 0.01051 0.00000 0.00000 0.01192 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00823 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00823 0.00000 6 7 8 9 10 6 3S 0.16700 7 3PX 0.00000 0.11002 8 3PY 0.00000 0.00000 0.11002 9 3PZ 0.00000 0.00000 0.00000 0.03554 10 4XX -0.00516 0.00000 0.00000 0.00000 0.00112 11 4YY -0.00516 0.00000 0.00000 0.00000 0.00037 12 4ZZ 0.00063 0.00000 0.00000 0.00000 -0.00008 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 H 1S 0.05517 0.00000 0.00000 0.03196 -0.00065 17 2S 0.04083 0.00000 0.00000 0.01267 -0.00014 18 3PX 0.00000 0.00094 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00094 0.00000 0.00000 20 3PZ 0.00184 0.00000 0.00000 0.00024 -0.00006 21 3 N 1S 0.00152 0.00000 0.00000 0.00134 0.00001 22 2S -0.02288 0.00000 0.00000 -0.01387 -0.00102 23 2PX 0.00000 0.04788 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.04788 0.00000 0.00000 25 2PZ 0.02482 0.00000 0.00000 -0.00390 -0.00156 26 3S -0.06013 0.00000 0.00000 -0.01494 -0.00286 27 3PX 0.00000 0.07448 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.07448 0.00000 0.00000 29 3PZ 0.03948 0.00000 0.00000 0.00186 -0.00239 30 4XX -0.00044 0.00000 0.00000 0.00115 0.00009 31 4YY -0.00044 0.00000 0.00000 0.00115 0.00003 32 4ZZ 0.00537 0.00000 0.00000 -0.00186 -0.00020 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00278 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00278 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00112 12 4ZZ -0.00008 0.00182 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00113 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 16 2 H 1S -0.00065 0.00416 0.00000 0.00000 0.00000 17 2S -0.00014 0.00355 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 -0.00013 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00013 20 3PZ -0.00006 0.00008 0.00000 0.00000 0.00000 21 3 N 1S 0.00001 -0.00134 0.00000 0.00000 0.00000 22 2S -0.00102 0.00837 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00560 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00560 25 2PZ -0.00156 -0.00927 0.00000 0.00000 0.00000 26 3S -0.00286 0.01333 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00264 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00264 29 3PZ -0.00239 -0.00498 0.00000 0.00000 0.00000 30 4XX 0.00003 -0.00003 0.00000 0.00000 0.00000 31 4YY 0.00009 -0.00003 0.00000 0.00000 0.00000 32 4ZZ -0.00020 -0.00104 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00068 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 16 17 18 19 20 16 2 H 1S 0.20109 17 2S 0.08327 0.10179 18 3PX 0.00000 0.00000 0.00019 19 3PY 0.00000 0.00000 0.00000 0.00019 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 21 3 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 22 2S -0.00005 -0.00116 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00029 -0.00987 0.00000 0.00000 0.00002 26 3S 0.00044 0.00713 0.00000 0.00000 -0.00014 27 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 29 3PZ -0.00372 -0.02373 0.00000 0.00000 0.00036 30 4XX 0.00000 0.00023 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00023 0.00000 0.00000 0.00000 32 4ZZ -0.00005 -0.00140 0.00000 0.00000 0.00001 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 N 1S 2.07629 22 2S -0.03244 0.44308 23 2PX 0.00000 0.00000 0.42066 24 2PY 0.00000 0.00000 0.00000 0.42066 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.60881 26 3S -0.04516 0.43774 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.11980 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.11980 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.15866 30 4XX -0.00052 -0.00828 0.00000 0.00000 0.00000 31 4YY -0.00052 -0.00828 0.00000 0.00000 0.00000 32 4ZZ -0.00030 -0.01087 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.77825 27 3PX 0.00000 0.12652 28 3PY 0.00000 0.00000 0.12652 29 3PZ 0.00000 0.00000 0.00000 0.15584 30 4XX -0.00791 0.00000 0.00000 0.00000 0.00083 31 4YY -0.00791 0.00000 0.00000 0.00000 0.00028 32 4ZZ -0.02450 0.00000 0.00000 0.00000 -0.00021 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00083 32 4ZZ -0.00021 0.00510 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00228 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00228 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.73398 3 2PX 0.58753 4 2PY 0.58753 5 2PZ 0.80895 6 3S 0.39536 7 3PX 0.34715 8 3PY 0.34715 9 3PZ 0.06340 10 4XX -0.02597 11 4YY -0.02597 12 4ZZ 0.01521 13 4XY 0.00000 14 4XZ 0.00992 15 4YZ 0.00992 16 2 H 1S 0.49484 17 2S 0.27922 18 3PX 0.00230 19 3PY 0.00230 20 3PZ 0.00914 21 3 N 1S 1.99290 22 2S 0.85457 23 2PX 0.64978 24 2PY 0.64978 25 2PZ 0.95781 26 3S 1.08973 27 3PX 0.38935 28 3PY 0.38935 29 3PZ 0.41227 30 4XX -0.01896 31 4YY -0.01896 32 4ZZ -0.00939 33 4XY 0.00000 34 4XZ 0.01398 35 4YZ 0.01398 Condensed to atoms (all electrons): 1 2 3 1 C 4.645277 0.349052 0.851670 2 H 0.349052 0.470497 -0.031742 3 N 0.851670 -0.031742 6.546265 Mulliken charges: 1 1 C 0.154000 2 H 0.212193 3 N -0.366193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366193 3 N -0.366193 Electronic spatial extent (au): = 49.0545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.9286 Tot= 2.9286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3949 YY= -11.3949 ZZ= -9.4845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6368 YY= -0.6368 ZZ= 1.2736 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.0928 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1051 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1051 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.2884 YYYY= -10.2884 ZZZZ= -34.6930 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4295 XXZZ= -8.7409 YYZZ= -8.7409 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.385922219705D+01 E-N=-2.653180654717D+02 KE= 9.253202542716D+01 Symmetry A1 KE= 8.687610231141D+01 Symmetry A2 KE=-1.337539848742D-50 Symmetry B1 KE= 2.827961557877D+00 Symmetry B2 KE= 2.827961557878D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.358183 21.962881 2 O -10.246330 15.873877 3 O -0.922063 2.313601 4 O -0.598375 1.282523 5 O -0.379386 2.005170 6 O -0.360370 1.413981 7 O -0.360370 1.413981 8 V 0.022726 1.591700 9 V 0.022726 1.591700 10 V 0.070976 1.171607 11 V 0.280796 1.181566 12 V 0.519264 1.972977 13 V 0.519264 1.972977 14 V 0.634602 1.842617 15 V 0.696782 1.959982 16 V 0.771204 2.706644 17 V 0.771204 2.706644 18 V 0.791996 2.284712 19 V 1.067392 3.652327 20 V 1.442826 2.519777 21 V 1.445351 2.676067 22 V 1.445351 2.676067 23 V 1.504858 2.603728 24 V 1.504858 2.603728 25 V 1.954115 3.066997 26 V 1.954115 3.066997 27 V 2.103410 3.161247 28 V 2.103410 3.161247 29 V 2.358996 3.864715 30 V 2.819617 4.084429 31 V 2.819617 4.084429 32 V 2.850499 5.124568 33 V 3.484697 7.230390 34 V 3.852880 10.072195 35 V 4.647279 9.167675 Total kinetic energy from orbitals= 9.253202542716D+01 ******************************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: Title Card Required Storage needed: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99933 -10.12460 2 C 1 S Val( 2S) 0.98860 -0.23773 3 C 1 S Ryd( 3S) 0.00892 0.84470 4 C 1 S Ryd( 4S) 0.00005 3.66514 5 C 1 px Val( 2p) 0.91630 -0.12590 6 C 1 px Ryd( 3p) 0.00022 0.52011 7 C 1 py Val( 2p) 0.91630 -0.12590 8 C 1 py Ryd( 3p) 0.00022 0.52011 9 C 1 pz Val( 2p) 1.08564 0.03475 10 C 1 pz Ryd( 3p) 0.01277 0.71043 11 C 1 dxy Ryd( 3d) 0.00000 1.73253 12 C 1 dxz Ryd( 3d) 0.00066 2.38011 13 C 1 dyz Ryd( 3d) 0.00066 2.38011 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.73253 15 C 1 dz2 Ryd( 3d) 0.00074 3.44017 16 H 2 S Val( 1S) 0.75702 0.00137 17 H 2 S Ryd( 2S) 0.00042 0.51840 18 H 2 px Ryd( 2p) 0.00009 2.13687 19 H 2 py Ryd( 2p) 0.00009 2.13687 20 H 2 pz Ryd( 2p) 0.00054 3.01120 21 N 3 S Cor( 1S) 1.99972 -14.10100 22 N 3 S Val( 2S) 1.60207 -0.60307 23 N 3 S Ryd( 3S) 0.00747 1.59774 24 N 3 S Ryd( 4S) 0.00001 3.82340 25 N 3 px Val( 2p) 1.07819 -0.16237 26 N 3 px Ryd( 3p) 0.00012 0.75119 27 N 3 py Val( 2p) 1.07819 -0.16237 28 N 3 py Ryd( 3p) 0.00012 0.75119 29 N 3 pz Val( 2p) 1.52794 -0.19688 30 N 3 pz Ryd( 3p) 0.00266 0.76193 31 N 3 dxy Ryd( 3d) 0.00000 1.72644 32 N 3 dxz Ryd( 3d) 0.00442 1.82119 33 N 3 dyz Ryd( 3d) 0.00442 1.82119 34 N 3 dx2y2 Ryd( 3d) 0.00000 1.72644 35 N 3 dz2 Ryd( 3d) 0.00610 2.52945 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.06958 1.99933 3.90685 0.02424 5.93042 H 2 0.24185 0.00000 0.75702 0.00113 0.75815 N 3 -0.31143 1.99972 5.28640 0.02532 7.31143 ======================================================================= * Total * 0.00000 3.99904 9.95026 0.05069 14.00000 Natural Population -------------------------------------------------------- Core 3.99904 ( 99.9761% of 4) Valence 9.95026 ( 99.5026% of 10) Natural Minimal Basis 13.94931 ( 99.6379% of 14) Natural Rydberg Basis 0.05069 ( 0.3621% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 2.92)3S( 0.01)3p( 0.01) H 2 1S( 0.76) N 3 [core]2S( 1.60)2p( 3.68)3S( 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 13.97012 0.02988 2 4 0 1 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99904 ( 99.976% of 4) Valence Lewis 9.97107 ( 99.711% of 10) ================== ============================ Total Lewis 13.97012 ( 99.787% of 14) ----------------------------------------------------- Valence non-Lewis 0.01390 ( 0.099% of 14) Rydberg non-Lewis 0.01598 ( 0.114% of 14) ================== ============================ Total non-Lewis 0.02988 ( 0.213% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99486) BD ( 1) C 1 - H 2 ( 62.38%) 0.7898* C 1 s( 52.95%)p 0.89( 47.02%)d 0.00( 0.04%) 0.0002 -0.7265 -0.0410 0.0021 0.0000 0.0000 0.0000 0.0000 0.6856 -0.0120 0.0000 0.0000 0.0000 0.0000 -0.0193 ( 37.62%) 0.6134* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0021 0.0000 0.0000 -0.0249 2. (1.99991) BD ( 1) C 1 - N 3 ( 45.86%) 0.6772* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0267 0.0000 0.0000 0.0000 ( 54.14%) 0.7358* N 3 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.9979 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0639 0.0000 0.0000 0.0000 3. (1.99991) BD ( 2) C 1 - N 3 ( 45.86%) 0.6772* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0156 0.0000 0.0000 0.0000 0.0000 0.0267 0.0000 0.0000 ( 54.14%) 0.7358* N 3 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0104 0.0000 0.0000 0.0000 0.0000 -0.0639 0.0000 0.0000 4. (1.99877) BD ( 3) C 1 - N 3 ( 41.73%) 0.6460* C 1 s( 47.23%)p 1.12( 52.74%)d 0.00( 0.02%) 0.0000 0.6844 -0.0625 0.0040 0.0000 0.0000 0.0000 0.0000 0.7231 0.0676 0.0000 0.0000 0.0000 0.0000 0.0156 ( 58.27%) 0.7633* N 3 s( 46.14%)p 1.16( 53.45%)d 0.01( 0.41%) 0.0000 0.6767 -0.0588 0.0010 0.0000 0.0000 0.0000 0.0000 -0.7309 -0.0186 0.0000 0.0000 0.0000 0.0000 0.0637 5. (1.99933) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99972) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.97761) LP ( 1) N 3 s( 54.10%)p 0.85( 45.83%)d 0.00( 0.07%) -0.0005 0.7349 0.0305 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6764 -0.0275 0.0000 0.0000 0.0000 0.0000 -0.0261 8. (0.01242) RY*( 1) C 1 s( 28.70%)p 2.45( 70.37%)d 0.03( 0.93%) 0.0000 0.0509 0.5308 0.0516 0.0000 0.0000 0.0000 0.0000 0.0735 -0.8357 0.0000 0.0000 0.0000 0.0000 0.0963 9. (0.00002) RY*( 2) C 1 s( 71.03%)p 0.41( 28.97%)d 0.00( 0.00%) 10. (0.00002) RY*( 3) C 1 s( 2.46%)p 0.30( 0.73%)d39.28( 96.80%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 97.63%)p 0.00( 0.16%)d 0.02( 2.21%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00042) RY*( 1) H 2 s( 99.86%)p 0.00( 0.14%) -0.0012 0.9993 0.0000 0.0000 -0.0380 19. (0.00009) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00006) RY*( 4) H 2 s( 0.21%)p99.99( 99.79%) 22. (0.00273) RY*( 1) N 3 s( 70.27%)p 0.40( 28.06%)d 0.02( 1.67%) 0.0000 0.0351 0.8361 0.0484 0.0000 0.0000 0.0000 0.0000 -0.0593 0.5264 0.0000 0.0000 0.0000 0.0000 -0.1292 23. (0.00013) RY*( 2) N 3 s( 27.61%)p 1.85( 51.08%)d 0.77( 21.31%) 0.0000 -0.0254 0.5238 -0.0328 0.0000 0.0000 0.0000 0.0000 -0.0073 -0.7147 0.0000 0.0000 0.0000 0.0000 0.4617 24. (0.00000) RY*( 3) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 4) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY*( 5) N 3 s( 99.71%)p 0.00( 0.24%)d 0.00( 0.05%) 27. (0.00000) RY*( 6) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) N 3 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 29. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 30. (0.00000) RY*( 9) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) N 3 s( 2.17%)p 9.81( 21.33%)d35.20( 76.50%) 32. (0.01122) BD*( 1) C 1 - H 2 ( 37.62%) 0.6134* C 1 s( 52.95%)p 0.89( 47.02%)d 0.00( 0.04%) -0.0002 0.7265 0.0410 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.6856 0.0120 0.0000 0.0000 0.0000 0.0000 0.0193 ( 62.38%) -0.7898* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0021 0.0000 0.0000 0.0249 33. (0.00000) BD*( 1) C 1 - N 3 ( 54.14%) 0.7358* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.86%) -0.6772* N 3 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 34. (0.00000) BD*( 2) C 1 - N 3 ( 54.14%) 0.7358* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.86%) -0.6772* N 3 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 35. (0.00269) BD*( 3) C 1 - N 3 ( 58.27%) 0.7633* C 1 s( 47.23%)p 1.12( 52.74%)d 0.00( 0.02%) 0.0000 0.6844 -0.0625 0.0040 0.0000 0.0000 0.0000 0.0000 0.7231 0.0676 0.0000 0.0000 0.0000 0.0000 0.0156 ( 41.73%) -0.6460* N 3 s( 46.14%)p 1.16( 53.45%)d 0.01( 0.41%) 0.0000 0.6767 -0.0588 0.0010 0.0000 0.0000 0.0000 0.0000 -0.7309 -0.0186 0.0000 0.0000 0.0000 0.0000 0.0637 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 ( 1) C 1 - N 3 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 2) C 1 - N 3 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) N 3 -- -- 0.0 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) C 1 - H 2 / 22. RY*( 1) N 3 3.11 2.06 0.072 1. BD ( 1) C 1 - H 2 / 35. BD*( 3) C 1 - N 3 2.17 1.56 0.052 4. BD ( 3) C 1 - N 3 / 8. RY*( 1) C 1 0.89 1.83 0.036 4. BD ( 3) C 1 - N 3 / 32. BD*( 1) C 1 - H 2 2.16 1.45 0.050 5. CR ( 1) C 1 / 18. RY*( 1) H 2 0.73 10.64 0.078 5. CR ( 1) C 1 / 22. RY*( 1) N 3 1.61 11.54 0.122 5. CR ( 1) C 1 / 23. RY*( 2) N 3 0.66 11.46 0.078 5. CR ( 1) C 1 / 32. BD*( 1) C 1 - H 2 0.89 10.51 0.087 5. CR ( 1) C 1 / 35. BD*( 3) C 1 - N 3 1.28 11.05 0.106 6. CR ( 1) N 3 / 8. RY*( 1) C 1 5.24 14.86 0.250 6. CR ( 1) N 3 / 32. BD*( 1) C 1 - H 2 2.87 14.48 0.182 7. LP ( 1) N 3 / 8. RY*( 1) C 1 13.77 1.30 0.120 7. LP ( 1) N 3 / 12. RY*( 5) C 1 0.89 3.98 0.053 7. LP ( 1) N 3 / 18. RY*( 1) H 2 0.57 1.05 0.022 7. LP ( 1) N 3 / 32. BD*( 1) C 1 - H 2 8.72 0.92 0.080 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHN) 1. BD ( 1) C 1 - H 2 1.99486 -0.64270 22(v),35(g) 2. BD ( 1) C 1 - N 3 1.99991 -0.36026 3. BD ( 2) C 1 - N 3 1.99991 -0.36026 4. BD ( 3) C 1 - N 3 1.99877 -1.07030 32(g),8(g) 5. CR ( 1) C 1 1.99933 -10.12484 22(v),35(g),32(g),18(v) 23(v) 6. CR ( 1) N 3 1.99972 -14.10237 8(v),32(v) 7. LP ( 1) N 3 1.97761 -0.53588 8(v),32(v),12(v),18(r) 8. RY*( 1) C 1 0.01242 0.76245 9. RY*( 2) C 1 0.00002 0.83369 10. RY*( 3) C 1 0.00002 3.58969 11. RY*( 4) C 1 0.00000 0.52286 12. RY*( 5) C 1 0.00000 3.44585 13. RY*( 6) C 1 0.00000 1.73253 14. RY*( 7) C 1 0.00000 2.37647 15. RY*( 8) C 1 0.00000 2.37647 16. RY*( 9) C 1 0.00000 1.73253 17. RY*( 10) C 1 0.00000 0.52286 18. RY*( 1) H 2 0.00042 0.51267 19. RY*( 2) H 2 0.00009 2.13687 20. RY*( 3) H 2 0.00009 2.13687 21. RY*( 4) H 2 0.00006 3.00969 22. RY*( 1) N 3 0.00273 1.41708 23. RY*( 2) N 3 0.00013 1.33390 24. RY*( 3) N 3 0.00000 0.74972 25. RY*( 4) N 3 0.00000 0.74972 26. RY*( 5) N 3 0.00000 3.82723 27. RY*( 6) N 3 0.00000 1.72644 28. RY*( 7) N 3 0.00000 1.82169 29. RY*( 8) N 3 0.00000 1.82169 30. RY*( 9) N 3 0.00000 1.72644 31. RY*( 10) N 3 0.00000 2.11715 32. BD*( 1) C 1 - H 2 0.01122 0.38093 33. BD*( 1) C 1 - N 3 0.00000 0.07385 34. BD*( 2) C 1 - N 3 0.00000 0.07385 35. BD*( 3) C 1 - N 3 0.00269 0.92114 ------------------------------- Total Lewis 13.97012 ( 99.7865%) Valence non-Lewis 0.01390 ( 0.0993%) Rydberg non-Lewis 0.01598 ( 0.1141%) ------------------------------- 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 6 0.000000000 0.000000000 -0.040855817 2 1 0.000000000 0.000000000 0.021997283 3 7 0.000000000 0.000000000 0.018858534 ------------------------------------------------------------------- Cartesian Forces: Max 0.040855817 RMS 0.016695717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021997283 RMS 0.014487277 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 R2 A1 A2 R1 0.33682 R2 0.00000 1.34568 A1 0.00000 0.00000 0.04999 A2 0.00000 0.00000 0.00000 0.04999 ITU= 0 Eigenvalues --- 0.04999 0.04999 0.33682 1.34568 RFO step: Lambda=-1.69337748D-03 EMin= 4.99880104D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02418338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.72D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07870 -0.02200 0.00000 -0.06498 -0.06498 2.01372 R2 2.17319 0.01886 0.00000 0.01400 0.01400 2.18718 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.021997 0.000450 NO RMS Force 0.014487 0.000300 NO Maximum Displacement 0.038656 0.001800 NO RMS Displacement 0.024183 0.001200 NO Predicted change in Energy=-8.504298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.510360 2 1 0 0.000000 0.000000 -1.575973 3 7 0 0.000000 0.000000 0.647047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.065613 0.000000 3 N 1.157407 2.223020 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.502588 2 1 0 0.000000 0.000000 -1.568201 3 7 0 0.000000 0.000000 0.654819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.2379025 44.2379025 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8486699461 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+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= 35 RedAO= T EigKep= 5.99D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 Initial guess from the checkpoint file: "C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP18_HCN_OPTIMISATION.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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.61D-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=1086722. 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) = -93.4245725637 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.003359622 2 1 0.000000000 0.000000000 -0.002702888 3 7 0.000000000 0.000000000 -0.000656734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003359622 RMS 0.001453882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002702888 RMS 0.001390765 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= -7.80D-04 DEPred=-8.50D-04 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 5.0454D-01 1.9942D-01 Trust test= 9.17D-01 RLast= 6.65D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.37750 R2 -0.01212 1.33802 A1 0.00000 0.00000 0.04999 A2 0.00000 0.00000 0.00000 0.04999 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04999 0.04999 0.37735 1.33818 RFO step: Lambda=-1.20780279D-06 EMin= 4.99880104D-02 Quartic linear search produced a step of -0.09157. Iteration 1 RMS(Cart)= 0.00263566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01372 0.00270 0.00595 0.00070 0.00665 2.02036 R2 2.18718 -0.00066 -0.00128 0.00088 -0.00040 2.18678 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002703 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.004298 0.001800 NO RMS Displacement 0.002636 0.001200 NO Predicted change in Energy=-9.750065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.509117 2 1 0 0.000000 0.000000 -1.578247 3 7 0 0.000000 0.000000 0.648078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.069130 0.000000 3 N 1.157195 2.226325 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.502231 2 1 0 0.000000 0.000000 -1.571361 3 7 0 0.000000 0.000000 0.654964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.2069579 44.2069579 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8399077703 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+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= 35 RedAO= T EigKep= 6.00D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 Initial guess from the checkpoint file: "C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP18_HCN_OPTIMISATION.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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=1086722. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -93.4245815250 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0096 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 6 0.000000000 0.000000000 0.000007212 2 1 0.000000000 0.000000000 0.000039635 3 7 0.000000000 0.000000000 -0.000046847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046847 RMS 0.000020595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000046847 RMS 0.000030682 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.96D-06 DEPred=-9.75D-06 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 6.66D-03 DXNew= 5.0454D-01 1.9977D-02 Trust test= 9.19D-01 RLast= 6.66D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.41193 R2 -0.01120 1.33781 A1 0.00000 0.00000 0.04999 A2 0.00000 0.00000 0.00000 0.04999 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04999 0.04999 0.41180 1.33795 RFO step: Lambda= 0.00000000D+00 EMin= 4.99880104D-02 Quartic linear search produced a step of -0.01338. Iteration 1 RMS(Cart)= 0.00004901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02036 -0.00004 -0.00009 -0.00001 -0.00010 2.02027 R2 2.18678 -0.00005 0.00001 -0.00004 -0.00004 2.18675 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-2.765209D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0691 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1572 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.509117 2 1 0 0.000000 0.000000 -1.578247 3 7 0 0.000000 0.000000 0.648078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.069130 0.000000 3 N 1.157195 2.226325 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.502231 2 1 0 0.000000 0.000000 -1.571361 3 7 0 0.000000 0.000000 0.654964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.2069579 44.2069579 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36054 -10.24616 -0.91988 -0.60764 -0.38065 Alpha occ. eigenvalues -- -0.35934 -0.35934 Alpha virt. eigenvalues -- 0.01924 0.01924 0.08205 0.27787 0.51984 Alpha virt. eigenvalues -- 0.51984 0.63383 0.69002 0.76992 0.76992 Alpha virt. eigenvalues -- 0.80151 1.07954 1.43724 1.43724 1.43872 Alpha virt. eigenvalues -- 1.50638 1.50638 1.94928 1.94928 2.10951 Alpha virt. eigenvalues -- 2.10951 2.38726 2.84212 2.84212 2.85856 Alpha virt. eigenvalues -- 3.52207 3.84868 4.69426 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.36054 -10.24616 -0.91988 -0.60764 -0.38065 1 1 C 1S 0.00004 0.99250 -0.15287 0.12826 0.06924 2 2S 0.00019 0.04926 0.28858 -0.26468 -0.15235 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 -0.00066 -0.00009 0.21036 0.34692 -0.24298 6 3S -0.00194 -0.00420 0.08850 -0.25442 -0.09968 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 -0.00146 0.00439 -0.08967 0.09067 0.01977 10 4XX 0.00009 -0.01057 -0.01902 0.00871 0.00341 11 4YY 0.00009 -0.01057 -0.01902 0.00871 0.00341 12 4ZZ -0.00212 -0.00772 0.01170 -0.00658 0.02662 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 H 1S 0.00060 -0.00116 0.03380 -0.30810 0.08276 17 2S -0.00039 0.00349 -0.04590 -0.17183 0.13642 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00061 -0.00084 0.00627 -0.01723 -0.00475 21 3 N 1S 0.99282 -0.00063 -0.18399 -0.07030 -0.11675 22 2S 0.03470 -0.00019 0.37028 0.15267 0.24630 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00242 0.00048 -0.20371 -0.01091 0.51153 26 3S 0.00558 -0.00429 0.40026 0.15380 0.45628 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00090 0.00225 -0.07653 0.01251 0.26812 30 4XX -0.00832 0.00005 -0.01752 -0.00457 0.00386 31 4YY -0.00832 0.00005 -0.01752 -0.00457 0.00386 32 4ZZ -0.00683 -0.00021 0.01123 -0.00409 -0.04868 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.35934 -0.35934 0.01924 0.01924 0.08205 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.12034 2 2S 0.00000 0.00000 0.00000 0.00000 -0.16296 3 2PX 0.00000 0.41503 0.00000 0.43773 0.00000 4 2PY 0.41503 0.00000 0.43773 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.27013 6 3S 0.00000 0.00000 0.00000 0.00000 -1.60533 7 3PX 0.00000 0.23609 0.00000 0.65628 0.00000 8 3PY 0.23609 0.00000 0.65628 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.75582 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00281 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00281 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.03814 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02340 0.00000 -0.03944 0.00000 15 4YZ 0.02340 0.00000 -0.03944 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17782 17 2S 0.00000 0.00000 0.00000 0.00000 1.94682 18 3PX 0.00000 0.01038 0.00000 0.02766 0.00000 19 3PY 0.01038 0.00000 0.02766 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01514 21 3 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03137 22 2S 0.00000 0.00000 0.00000 0.00000 0.12879 23 2PX 0.00000 0.45830 0.00000 -0.46851 0.00000 24 2PY 0.45830 0.00000 -0.46851 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.18094 26 3S 0.00000 0.00000 0.00000 0.00000 -0.08926 27 3PX 0.00000 0.25261 0.00000 -0.59408 0.00000 28 3PY 0.25261 0.00000 -0.59408 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12303 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00564 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00564 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01319 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 -0.03365 0.00000 -0.00374 0.00000 35 4YZ -0.03365 0.00000 -0.00374 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.27787 0.51984 0.51984 0.63383 0.69002 1 1 C 1S 0.01777 0.00000 0.00000 0.04113 0.04904 2 2S 0.25467 0.00000 0.00000 0.58841 -0.28475 3 2PX 0.00000 0.00000 -0.99841 0.00000 0.00000 4 2PY 0.00000 -0.99841 0.00000 0.00000 0.00000 5 2PZ -0.15273 0.00000 0.00000 0.19432 -0.76268 6 3S -2.79586 0.00000 0.00000 1.09276 -0.38680 7 3PX 0.00000 0.00000 1.11844 0.00000 0.00000 8 3PY 0.00000 1.11844 0.00000 0.00000 0.00000 9 3PZ -3.66082 0.00000 0.00000 1.35527 2.39662 10 4XX 0.00240 0.00000 0.00000 -0.02017 -0.05726 11 4YY 0.00240 0.00000 0.00000 -0.02017 -0.05726 12 4ZZ 0.05358 0.00000 0.00000 0.24738 0.14876 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02735 0.00000 0.00000 15 4YZ 0.00000 -0.02735 0.00000 0.00000 0.00000 16 2 H 1S 0.31452 0.00000 0.00000 0.40783 0.49143 17 2S -2.18530 0.00000 0.00000 0.19670 1.15675 18 3PX 0.00000 0.00000 -0.00201 0.00000 0.00000 19 3PY 0.00000 -0.00201 0.00000 0.00000 0.00000 20 3PZ -0.00283 0.00000 0.00000 -0.05088 0.00666 21 3 N 1S -0.12348 0.00000 0.00000 0.05655 -0.03196 22 2S 0.11509 0.00000 0.00000 -0.26479 -0.17743 23 2PX 0.00000 0.00000 -0.15635 0.00000 0.00000 24 2PY 0.00000 -0.15635 0.00000 0.00000 0.00000 25 2PZ -0.08850 0.00000 0.00000 -0.55069 -0.14610 26 3S 4.22032 0.00000 0.00000 -1.57933 -0.80006 27 3PX 0.00000 0.00000 0.01166 0.00000 0.00000 28 3PY 0.00000 0.01166 0.00000 0.00000 0.00000 29 3PZ -1.75574 0.00000 0.00000 1.88610 -0.30065 30 4XX -0.05620 0.00000 0.00000 -0.04898 0.01939 31 4YY -0.05620 0.00000 0.00000 -0.04898 0.01939 32 4ZZ 0.01838 0.00000 0.00000 -0.12609 -0.21911 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.07982 0.00000 0.00000 35 4YZ 0.00000 0.07982 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.76992 0.76992 0.80151 1.07954 1.43724 1 1 C 1S 0.00000 0.00000 -0.04326 0.02928 0.00000 2 2S 0.00000 0.00000 1.49808 -0.13012 0.00000 3 2PX 0.00000 0.27358 0.00000 0.00000 0.00000 4 2PY 0.27358 0.00000 0.00000 0.00000 -0.16607 5 2PZ 0.00000 0.00000 -0.36083 -0.67003 0.00000 6 3S 0.00000 0.00000 -2.38001 -0.51608 0.00000 7 3PX 0.00000 -0.73025 0.00000 0.00000 0.00000 8 3PY -0.73025 0.00000 0.00000 0.00000 0.25088 9 3PZ 0.00000 0.00000 2.25289 -1.06307 0.00000 10 4XX 0.00000 0.00000 0.13673 -0.04266 0.00000 11 4YY 0.00000 0.00000 0.13673 -0.04266 0.00000 12 4ZZ 0.00000 0.00000 -0.08616 -0.00333 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.07060 0.00000 0.00000 0.00000 15 4YZ -0.07060 0.00000 0.00000 0.00000 0.60860 16 2 H 1S 0.00000 0.00000 -0.28875 -1.02101 0.00000 17 2S 0.00000 0.00000 2.51283 0.14121 0.00000 18 3PX 0.00000 -0.03120 0.00000 0.00000 0.00000 19 3PY -0.03120 0.00000 0.00000 0.00000 -0.35774 20 3PZ 0.00000 0.00000 0.10333 0.13085 0.00000 21 3 N 1S 0.00000 0.00000 0.03527 -0.05171 0.00000 22 2S 0.00000 0.00000 0.03171 0.27763 0.00000 23 2PX 0.00000 -0.95315 0.00000 0.00000 0.00000 24 2PY -0.95315 0.00000 0.00000 0.00000 -0.19548 25 2PZ 0.00000 0.00000 0.26116 -0.73237 0.00000 26 3S 0.00000 0.00000 -1.11642 1.12960 0.00000 27 3PX 0.00000 1.34651 0.00000 0.00000 0.00000 28 3PY 1.34651 0.00000 0.00000 0.00000 -0.12616 29 3PZ 0.00000 0.00000 0.10676 -0.01039 0.00000 30 4XX 0.00000 0.00000 -0.00451 0.05654 0.00000 31 4YY 0.00000 0.00000 -0.00451 0.05654 0.00000 32 4ZZ 0.00000 0.00000 0.12585 -0.14625 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00879 0.00000 0.00000 0.00000 35 4YZ 0.00879 0.00000 0.00000 0.00000 -0.42631 21 22 23 24 25 V V V V V Eigenvalues -- 1.43724 1.43872 1.50638 1.50638 1.94928 1 1 C 1S 0.00000 -0.03418 0.00000 0.00000 0.00000 2 2S 0.00000 -0.10618 0.00000 0.00000 0.00000 3 2PX -0.16607 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.15946 0.00000 0.00000 0.00000 6 3S 0.00000 -4.92168 0.00000 0.00000 0.00000 7 3PX 0.25088 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -5.68462 0.00000 0.00000 0.00000 10 4XX 0.00000 0.15927 0.61693 0.00000 -0.62139 11 4YY 0.00000 0.15927 -0.61693 0.00000 0.62139 12 4ZZ 0.00000 -0.29296 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.71237 0.00000 14 4XZ 0.60860 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.28270 0.00000 0.00000 0.00000 17 2S 0.00000 -2.06426 0.00000 0.00000 0.00000 18 3PX -0.35774 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00757 0.00000 0.00000 0.00000 21 3 N 1S 0.00000 -0.09260 0.00000 0.00000 0.00000 22 2S 0.00000 -1.89662 0.00000 0.00000 0.00000 23 2PX -0.19548 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.02235 0.00000 0.00000 0.00000 26 3S 0.00000 9.21806 0.00000 0.00000 0.00000 27 3PX -0.12616 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 -3.13892 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.17673 0.52347 0.00000 0.70192 31 4YY 0.00000 -0.17673 -0.52347 0.00000 -0.70192 32 4ZZ 0.00000 -0.28258 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.60446 0.00000 34 4XZ -0.42631 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.94928 2.10951 2.10951 2.38726 2.84212 1 1 C 1S 0.00000 0.00000 0.00000 -0.11651 0.00000 2 2S 0.00000 0.00000 0.00000 -0.27066 0.00000 3 2PX 0.00000 0.00000 -0.30156 0.00000 0.20480 4 2PY 0.00000 -0.30156 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.14584 0.00000 6 3S 0.00000 0.00000 0.00000 -1.32312 0.00000 7 3PX 0.00000 0.00000 -0.34805 0.00000 0.10538 8 3PY 0.00000 -0.34805 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -1.20644 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.49696 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.49696 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.21773 0.00000 13 4XY -0.71751 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12970 0.00000 1.10738 15 4YZ 0.00000 -0.12970 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 -0.22292 0.00000 17 2S 0.00000 0.00000 0.00000 -0.06732 0.00000 18 3PX 0.00000 0.00000 0.78460 0.00000 0.66131 19 3PY 0.00000 0.78460 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.68664 0.00000 21 3 N 1S 0.00000 0.00000 0.00000 -0.03423 0.00000 22 2S 0.00000 0.00000 0.00000 -0.95231 0.00000 23 2PX 0.00000 0.00000 -0.06074 0.00000 -0.21570 24 2PY 0.00000 -0.06074 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.32442 0.00000 26 3S 0.00000 0.00000 0.00000 2.68337 0.00000 27 3PX 0.00000 0.00000 0.37054 0.00000 -0.26522 28 3PY 0.00000 0.37054 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 -1.36155 0.00000 30 4XX 0.00000 0.00000 0.00000 -0.28910 0.00000 31 4YY 0.00000 0.00000 0.00000 -0.28910 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.52942 0.00000 33 4XY 0.81051 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 -0.75813 0.00000 0.85292 35 4YZ 0.00000 -0.75813 0.00000 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 2.84212 2.85856 3.52207 3.84868 4.69426 1 1 C 1S 0.00000 -0.08972 -0.29185 0.00458 0.36700 2 2S 0.00000 -1.07199 2.38342 0.01548 -2.03479 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.20480 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -1.42122 -0.08358 0.35386 0.12464 6 3S 0.00000 -1.99872 0.87588 -3.32150 -0.16735 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.10538 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -1.83537 -0.83599 -3.24545 0.07873 10 4XX 0.00000 0.18308 -1.49999 0.01129 0.95250 11 4YY 0.00000 0.18308 -1.49999 0.01129 0.95250 12 4ZZ 0.00000 -0.55257 0.15173 0.17839 3.34668 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 1.10738 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.11203 -0.68501 -0.18240 -1.11350 17 2S 0.00000 -0.77662 -0.85949 -1.07085 0.05946 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.66131 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.41851 -0.94671 0.04569 -1.09681 21 3 N 1S 0.00000 -0.06187 -0.04455 -0.53741 -0.05478 22 2S 0.00000 -0.30013 -0.35895 0.61876 -0.70832 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY -0.21570 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 -0.64201 0.46541 0.31986 0.99970 26 3S 0.00000 3.83243 0.64076 7.04201 -0.14902 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY -0.26522 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 -1.91875 -0.14395 -2.06556 0.30271 30 4XX 0.00000 -0.63679 0.03043 -1.67107 0.08565 31 4YY 0.00000 -0.63679 0.03043 -1.67107 0.08565 32 4ZZ 0.00000 1.38906 -0.49518 -1.58358 -0.69888 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.85292 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05936 2 2S -0.07945 0.35795 3 2PX 0.00000 0.00000 0.34450 4 2PY 0.00000 0.00000 0.00000 0.34450 5 2PZ -0.00916 0.01179 0.00000 0.00000 0.44728 6 3S -0.11446 0.21572 0.00000 0.00000 -0.09085 7 3PX 0.00000 0.00000 0.19597 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19597 0.00000 9 3PZ 0.06212 -0.10534 0.00000 0.00000 0.01558 10 4XX -0.01245 -0.01767 0.00000 0.00000 -0.00362 11 4YY -0.01245 -0.01767 0.00000 0.00000 -0.00362 12 4ZZ -0.01690 0.00137 0.00000 0.00000 -0.01257 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01942 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01942 0.00000 16 2 H 1S -0.08020 0.15727 0.00000 0.00000 -0.23977 17 2S -0.00423 0.02324 0.00000 0.00000 -0.20483 18 3PX 0.00000 0.00000 0.00861 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00861 0.00000 20 3PZ -0.00867 0.01410 0.00000 0.00000 -0.00701 21 3 N 1S 0.02088 -0.03309 0.00000 0.00000 -0.07076 22 2S -0.04032 0.05784 0.00000 0.00000 0.14197 23 2PX 0.00000 0.00000 0.38041 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.38041 0.00000 25 2PZ 0.13128 -0.26762 0.00000 0.00000 -0.34185 26 3S -0.02826 0.01015 0.00000 0.00000 0.05337 27 3PX 0.00000 0.00000 0.20968 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.20968 0.00000 29 3PZ 0.06820 -0.13227 0.00000 0.00000 -0.15381 30 4XX 0.00481 -0.00886 0.00000 0.00000 -0.01241 31 4YY 0.00481 -0.00886 0.00000 0.00000 -0.01241 32 4ZZ -0.01165 0.02346 0.00000 0.00000 0.02555 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 -0.02793 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.02793 0.00000 6 7 8 9 10 6 3S 0.16504 7 3PX 0.00000 0.11148 8 3PY 0.00000 0.00000 0.11148 9 3PZ -0.06598 0.00000 0.00000 0.03335 10 4XX -0.00839 0.00000 0.00000 0.00503 0.00112 11 4YY -0.00839 0.00000 0.00000 0.00503 0.00112 12 4ZZ 0.00019 0.00000 0.00000 -0.00230 -0.00022 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01105 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01105 0.00000 0.00000 16 2 H 1S 0.14627 0.00000 0.00000 -0.05867 -0.00606 17 2S 0.05209 0.00000 0.00000 -0.01750 -0.00039 18 3PX 0.00000 0.00490 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00490 0.00000 0.00000 20 3PZ 0.01083 0.00000 0.00000 -0.00445 -0.00055 21 3 N 1S 0.02263 0.00000 0.00000 0.01274 0.00516 22 2S -0.06138 0.00000 0.00000 -0.02909 -0.00973 23 2PX 0.00000 0.21640 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.21640 0.00000 0.00000 25 2PZ -0.13248 0.00000 0.00000 0.05479 0.01104 26 3S -0.09836 0.00000 0.00000 -0.02591 -0.00934 27 3PX 0.00000 0.11928 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.11928 0.00000 0.00000 29 3PZ -0.07338 0.00000 0.00000 0.02662 0.00491 30 4XX -0.00151 0.00000 0.00000 0.00249 0.00061 31 4YY -0.00151 0.00000 0.00000 0.00249 0.00061 32 4ZZ 0.01380 0.00000 0.00000 -0.00466 -0.00083 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 -0.01589 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 -0.01589 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00112 12 4ZZ -0.00022 0.00191 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00110 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 16 2 H 1S -0.00606 0.00927 0.00000 0.00000 0.00000 17 2S -0.00039 0.00840 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00049 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00049 20 3PZ -0.00055 0.00013 0.00000 0.00000 0.00000 21 3 N 1S 0.00516 -0.01380 0.00000 0.00000 0.00000 22 2S -0.00973 0.01962 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.02145 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.02145 25 2PZ 0.01104 0.02261 0.00000 0.00000 0.00000 26 3S -0.00934 0.03167 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.01182 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.01182 29 3PZ 0.00491 0.01229 0.00000 0.00000 0.00000 30 4XX 0.00061 -0.00011 0.00000 0.00000 0.00000 31 4YY 0.00061 -0.00011 0.00000 0.00000 0.00000 32 4ZZ -0.00083 -0.00224 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 -0.00158 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00158 16 17 18 19 20 16 2 H 1S 0.20584 17 2S 0.12535 0.10051 18 3PX 0.00000 0.00000 0.00022 19 3PY 0.00000 0.00000 0.00000 0.00022 20 3PZ 0.01026 0.00404 0.00000 0.00000 0.00072 21 3 N 1S 0.01275 0.00842 0.00000 0.00000 0.00244 22 2S -0.02823 -0.01929 0.00000 0.00000 -0.00291 23 2PX 0.00000 0.00000 0.00951 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00951 0.00000 25 2PZ 0.07762 0.16202 0.00000 0.00000 -0.00704 26 3S 0.00783 0.03486 0.00000 0.00000 -0.00460 27 3PX 0.00000 0.00000 0.00524 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00524 0.00000 29 3PZ 0.03149 0.07590 0.00000 0.00000 -0.00394 30 4XX 0.00226 0.00424 0.00000 0.00000 -0.00011 31 4YY 0.00226 0.00424 0.00000 0.00000 -0.00011 32 4ZZ -0.00479 -0.01290 0.00000 0.00000 0.00074 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 -0.00070 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.00070 0.00000 21 22 23 24 25 21 3 N 1S 2.07621 22 2S -0.14632 0.44456 23 2PX 0.00000 0.00000 0.42008 24 2PY 0.00000 0.00000 0.00000 0.42008 25 2PZ -0.04776 0.09763 0.00000 0.00000 0.60658 26 3S -0.26436 0.56853 0.00000 0.00000 0.30034 27 3PX 0.00000 0.00000 0.23154 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.23154 0.00000 29 3PZ -0.03799 0.07916 0.00000 0.00000 0.30522 30 4XX -0.01034 -0.01304 0.00000 0.00000 0.01123 31 4YY -0.01034 -0.01304 0.00000 0.00000 0.01123 32 4ZZ -0.00575 -0.01738 0.00000 0.00000 -0.05425 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 -0.03085 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.03085 0.00000 26 27 28 29 30 26 3S 0.78420 27 3PX 0.00000 0.12763 28 3PY 0.00000 0.00000 0.12763 29 3PZ 0.18723 0.00000 0.00000 0.15581 30 4XX -0.01200 0.00000 0.00000 0.00465 0.00082 31 4YY -0.01200 0.00000 0.00000 0.00465 0.00082 32 4ZZ -0.03676 0.00000 0.00000 -0.02791 -0.00062 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 -0.01700 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 -0.01700 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00082 32 4ZZ -0.00062 0.00512 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00226 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00226 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05936 2 2S -0.01740 0.35795 3 2PX 0.00000 0.00000 0.34450 4 2PY 0.00000 0.00000 0.00000 0.34450 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44728 6 3S -0.02109 0.17522 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11165 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11165 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00888 10 4XX -0.00099 -0.01255 0.00000 0.00000 0.00000 11 4YY -0.00099 -0.01255 0.00000 0.00000 0.00000 12 4ZZ -0.00134 0.00097 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 H 1S -0.00288 0.04514 0.00000 0.00000 0.09174 17 2S -0.00040 0.01129 0.00000 0.00000 0.05450 18 3PX 0.00000 0.00000 0.00140 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00140 0.00000 20 3PZ -0.00045 0.00427 0.00000 0.00000 0.00258 21 3 N 1S 0.00000 -0.00111 0.00000 0.00000 -0.00467 22 2S -0.00094 0.01432 0.00000 0.00000 0.05002 23 2PX 0.00000 0.00000 0.05456 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.05456 0.00000 25 2PZ -0.00656 0.07866 0.00000 0.00000 0.11864 26 3S -0.00231 0.00438 0.00000 0.00000 0.01676 27 3PX 0.00000 0.00000 0.06541 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.06541 0.00000 29 3PZ -0.01074 0.08063 0.00000 0.00000 0.02416 30 4XX 0.00002 -0.00141 0.00000 0.00000 -0.00266 31 4YY 0.00002 -0.00141 0.00000 0.00000 -0.00266 32 4ZZ -0.00144 0.01050 0.00000 0.00000 0.01186 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00806 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00806 0.00000 6 7 8 9 10 6 3S 0.16504 7 3PX 0.00000 0.11148 8 3PY 0.00000 0.00000 0.11148 9 3PZ 0.00000 0.00000 0.00000 0.03335 10 4XX -0.00528 0.00000 0.00000 0.00000 0.00112 11 4YY -0.00528 0.00000 0.00000 0.00000 0.00037 12 4ZZ 0.00012 0.00000 0.00000 0.00000 -0.00007 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 H 1S 0.05637 0.00000 0.00000 0.03030 -0.00076 17 2S 0.03719 0.00000 0.00000 0.01014 -0.00014 18 3PX 0.00000 0.00103 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00103 0.00000 0.00000 20 3PZ 0.00188 0.00000 0.00000 0.00018 -0.00007 21 3 N 1S 0.00151 0.00000 0.00000 0.00149 0.00001 22 2S -0.02245 0.00000 0.00000 -0.01547 -0.00098 23 2PX 0.00000 0.04776 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.04776 0.00000 0.00000 25 2PZ 0.02626 0.00000 0.00000 -0.00418 -0.00150 26 3S -0.06215 0.00000 0.00000 -0.01638 -0.00281 27 3PX 0.00000 0.07488 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.07488 0.00000 0.00000 29 3PZ 0.04138 0.00000 0.00000 0.00169 -0.00235 30 4XX -0.00049 0.00000 0.00000 0.00119 0.00009 31 4YY -0.00049 0.00000 0.00000 0.00119 0.00003 32 4ZZ 0.00572 0.00000 0.00000 -0.00192 -0.00020 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00279 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00279 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00112 12 4ZZ -0.00007 0.00191 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00110 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 16 2 H 1S -0.00076 0.00438 0.00000 0.00000 0.00000 17 2S -0.00014 0.00368 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 -0.00015 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00015 20 3PZ -0.00007 0.00006 0.00000 0.00000 0.00000 21 3 N 1S 0.00001 -0.00133 0.00000 0.00000 0.00000 22 2S -0.00098 0.00843 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00539 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00539 25 2PZ -0.00150 -0.00981 0.00000 0.00000 0.00000 26 3S -0.00281 0.01357 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00260 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00260 29 3PZ -0.00235 -0.00526 0.00000 0.00000 0.00000 30 4XX 0.00003 -0.00003 0.00000 0.00000 0.00000 31 4YY 0.00009 -0.00003 0.00000 0.00000 0.00000 32 4ZZ -0.00020 -0.00110 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00066 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 16 17 18 19 20 16 2 H 1S 0.20584 17 2S 0.08252 0.10051 18 3PX 0.00000 0.00000 0.00022 19 3PY 0.00000 0.00000 0.00000 0.00022 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00072 21 3 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 22 2S -0.00005 -0.00129 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00032 -0.01039 0.00000 0.00000 0.00002 26 3S 0.00033 0.00679 0.00000 0.00000 -0.00018 27 3PX 0.00000 0.00000 0.00010 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00010 0.00000 29 3PZ -0.00388 -0.02476 0.00000 0.00000 0.00042 30 4XX 0.00000 0.00024 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00024 0.00000 0.00000 0.00000 32 4ZZ -0.00005 -0.00146 0.00000 0.00000 0.00001 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 N 1S 2.07621 22 2S -0.03251 0.44456 23 2PX 0.00000 0.00000 0.42008 24 2PY 0.00000 0.00000 0.00000 0.42008 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.60658 26 3S -0.04544 0.44090 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.12024 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.12024 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.15850 30 4XX -0.00052 -0.00830 0.00000 0.00000 0.00000 31 4YY -0.00052 -0.00830 0.00000 0.00000 0.00000 32 4ZZ -0.00029 -0.01106 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.78420 27 3PX 0.00000 0.12763 28 3PY 0.00000 0.00000 0.12763 29 3PZ 0.00000 0.00000 0.00000 0.15581 30 4XX -0.00804 0.00000 0.00000 0.00000 0.00082 31 4YY -0.00804 0.00000 0.00000 0.00000 0.00027 32 4ZZ -0.02464 0.00000 0.00000 0.00000 -0.00021 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00082 32 4ZZ -0.00021 0.00512 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00226 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00226 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.73689 3 2PX 0.58557 4 2PY 0.58557 5 2PZ 0.81642 6 3S 0.39345 7 3PX 0.34958 8 3PY 0.34958 9 3PZ 0.05046 10 4XX -0.02607 11 4YY -0.02607 12 4ZZ 0.01407 13 4XY 0.00000 14 4XZ 0.00959 15 4YZ 0.00959 16 2 H 1S 0.50792 17 2S 0.26860 18 3PX 0.00260 19 3PY 0.00260 20 3PZ 0.00936 21 3 N 1S 1.99291 22 2S 0.85590 23 2PX 0.64803 24 2PY 0.64803 25 2PZ 0.95442 26 3S 1.09413 27 3PX 0.39085 28 3PY 0.39085 29 3PZ 0.41325 30 4XX -0.01898 31 4YY -0.01898 32 4ZZ -0.00956 33 4XY 0.00000 34 4XZ 0.01377 35 4YZ 0.01377 Condensed to atoms (all electrons): 1 2 3 1 C 4.643772 0.352565 0.844197 2 H 0.352565 0.472546 -0.034036 3 N 0.844197 -0.034036 6.558232 Mulliken charges: 1 1 C 0.159467 2 H 0.208926 3 N -0.368392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.368392 3 N -0.368392 Electronic spatial extent (au): = 48.9852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.8939 Tot= 2.8939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3840 YY= -11.3840 ZZ= -9.5663 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6059 YY= -0.6059 ZZ= 1.2118 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.8715 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1406 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1406 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.2813 YYYY= -10.2813 ZZZZ= -35.0427 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4271 XXZZ= -8.6707 YYZZ= -8.6707 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.383990777029D+01 E-N=-2.652691932457D+02 KE= 9.253902188397D+01 Symmetry A1 KE= 8.689539465812D+01 Symmetry A2 KE= 1.265282455167D-50 Symmetry B1 KE= 2.821813612921D+00 Symmetry B2 KE= 2.821813612921D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.360543 21.963353 2 O -10.246159 15.873849 3 O -0.919884 2.298391 4 O -0.607643 1.304361 5 O -0.380651 2.007744 6 O -0.359340 1.410907 7 O -0.359340 1.410907 8 V 0.019236 1.596142 9 V 0.019236 1.596142 10 V 0.082053 1.152057 11 V 0.277867 1.194059 12 V 0.519838 1.974336 13 V 0.519838 1.974336 14 V 0.633830 1.848755 15 V 0.690021 1.974128 16 V 0.769925 2.703823 17 V 0.769925 2.703823 18 V 0.801513 2.317335 19 V 1.079538 3.651340 20 V 1.437241 2.667207 21 V 1.437241 2.667207 22 V 1.438720 2.508254 23 V 1.506383 2.605402 24 V 1.506383 2.605402 25 V 1.949279 3.062820 26 V 1.949279 3.062820 27 V 2.109509 3.184616 28 V 2.109509 3.184616 29 V 2.387260 3.877887 30 V 2.842119 4.097779 31 V 2.842119 4.097779 32 V 2.858562 5.178912 33 V 3.522070 7.344245 34 V 3.848681 10.055551 35 V 4.694264 9.172748 Total kinetic energy from orbitals= 9.253902188397D+01 ******************************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: Title Card Required Storage needed: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99940 -10.12415 2 C 1 S Val( 2S) 0.98728 -0.23792 3 C 1 S Ryd( 3S) 0.00805 0.87938 4 C 1 S Ryd( 4S) 0.00006 3.62255 5 C 1 px Val( 2p) 0.91668 -0.12770 6 C 1 px Ryd( 3p) 0.00030 0.52025 7 C 1 py Val( 2p) 0.91668 -0.12770 8 C 1 py Ryd( 3p) 0.00030 0.52025 9 C 1 pz Val( 2p) 1.08386 0.04329 10 C 1 pz Ryd( 3p) 0.01230 0.71265 11 C 1 dxy Ryd( 3d) 0.00000 1.72943 12 C 1 dxz Ryd( 3d) 0.00062 2.38638 13 C 1 dyz Ryd( 3d) 0.00062 2.38638 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72943 15 C 1 dz2 Ryd( 3d) 0.00073 3.49738 16 H 2 S Val( 1S) 0.76435 0.02327 17 H 2 S Ryd( 2S) 0.00043 0.49903 18 H 2 px Ryd( 2p) 0.00009 2.15538 19 H 2 py Ryd( 2p) 0.00009 2.15538 20 H 2 pz Ryd( 2p) 0.00054 3.07718 21 N 3 S Cor( 1S) 1.99972 -14.10818 22 N 3 S Val( 2S) 1.60763 -0.60464 23 N 3 S Ryd( 3S) 0.00752 1.60602 24 N 3 S Ryd( 4S) 0.00001 3.81841 25 N 3 px Val( 2p) 1.07791 -0.16398 26 N 3 px Ryd( 3p) 0.00010 0.75043 27 N 3 py Val( 2p) 1.07791 -0.16398 28 N 3 py Ryd( 3p) 0.00010 0.75043 29 N 3 pz Val( 2p) 1.51970 -0.19378 30 N 3 pz Ryd( 3p) 0.00257 0.76380 31 N 3 dxy Ryd( 3d) 0.00000 1.72624 32 N 3 dxz Ryd( 3d) 0.00429 1.81777 33 N 3 dyz Ryd( 3d) 0.00429 1.81777 34 N 3 dx2y2 Ryd( 3d) 0.00000 1.72624 35 N 3 dz2 Ryd( 3d) 0.00585 2.52520 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07312 1.99940 3.90449 0.02299 5.92688 H 2 0.23450 0.00000 0.76435 0.00115 0.76550 N 3 -0.30762 1.99972 5.28316 0.02474 7.30762 ======================================================================= * Total * 0.00000 3.99912 9.95200 0.04888 14.00000 Natural Population -------------------------------------------------------- Core 3.99912 ( 99.9780% of 4) Valence 9.95200 ( 99.5200% of 10) Natural Minimal Basis 13.95112 ( 99.6508% of 14) Natural Rydberg Basis 0.04888 ( 0.3492% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 2.92)3S( 0.01)3p( 0.01) H 2 1S( 0.76) N 3 [core]2S( 1.61)2p( 3.68)3S( 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 13.97107 0.02893 2 4 0 1 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99912 ( 99.978% of 4) Valence Lewis 9.97195 ( 99.720% of 10) ================== ============================ Total Lewis 13.97107 ( 99.793% of 14) ----------------------------------------------------- Valence non-Lewis 0.01364 ( 0.097% of 14) Rydberg non-Lewis 0.01528 ( 0.109% of 14) ================== ============================ Total non-Lewis 0.02893 ( 0.207% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99481) BD ( 1) C 1 - H 2 ( 62.00%) 0.7874* C 1 s( 53.25%)p 0.88( 46.71%)d 0.00( 0.04%) 0.0002 -0.7287 -0.0391 -0.0023 0.0000 0.0000 0.0000 0.0000 0.6834 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0195 ( 38.00%) 0.6165* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0021 0.0000 0.0000 -0.0247 2. (1.99991) BD ( 1) C 1 - N 3 ( 45.88%) 0.6774* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 0.0000 ( 54.12%) 0.7356* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0630 0.0000 0.0000 0.0000 3. (1.99991) BD ( 2) C 1 - N 3 ( 45.88%) 0.6774* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 ( 54.12%) 0.7356* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0098 0.0000 0.0000 0.0000 0.0000 -0.0630 0.0000 0.0000 4. (1.99871) BD ( 3) C 1 - N 3 ( 41.93%) 0.6475* C 1 s( 46.92%)p 1.13( 53.06%)d 0.00( 0.02%) 0.0000 0.6824 -0.0594 -0.0042 0.0000 0.0000 0.0000 0.0000 0.7253 0.0675 0.0000 0.0000 0.0000 0.0000 0.0149 ( 58.07%) 0.7620* N 3 s( 45.33%)p 1.20( 54.28%)d 0.01( 0.39%) 0.0000 0.6707 -0.0595 0.0009 0.0000 0.0000 0.0000 0.0000 -0.7365 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0626 5. (1.99940) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99972) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.97861) LP ( 1) N 3 s( 54.93%)p 0.82( 45.01%)d 0.00( 0.06%) -0.0005 0.7405 0.0303 -0.0005 0.0000 0.0000 0.0000 0.0000 0.6704 -0.0268 0.0000 0.0000 0.0000 0.0000 -0.0254 8. (0.01172) RY*( 1) C 1 s( 27.32%)p 2.62( 71.69%)d 0.04( 1.00%) 0.0000 0.0475 0.5173 -0.0574 0.0000 0.0000 0.0000 0.0000 0.0738 -0.8435 0.0000 0.0000 0.0000 0.0000 0.0998 9. (0.00003) RY*( 2) C 1 s( 9.74%)p 0.82( 7.99%)d 8.45( 82.27%) 10. (0.00001) RY*( 3) C 1 s( 66.15%)p 0.31( 20.35%)d 0.20( 13.50%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 96.62%)p 0.00( 0.21%)d 0.03( 3.17%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00043) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) -0.0011 0.9992 0.0000 0.0000 -0.0389 19. (0.00009) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00006) RY*( 4) H 2 s( 0.21%)p99.99( 99.79%) 22. (0.00272) RY*( 1) N 3 s( 70.34%)p 0.40( 28.32%)d 0.02( 1.33%) 0.0000 0.0345 0.8368 0.0452 0.0000 0.0000 0.0000 0.0000 -0.0591 0.5289 0.0000 0.0000 0.0000 0.0000 -0.1155 23. (0.00013) RY*( 2) N 3 s( 27.13%)p 1.89( 51.19%)d 0.80( 21.68%) 0.0000 -0.0247 0.5190 -0.0368 0.0000 0.0000 0.0000 0.0000 -0.0071 -0.7154 0.0000 0.0000 0.0000 0.0000 0.4657 24. (0.00000) RY*( 3) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 4) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY*( 5) N 3 s( 99.70%)p 0.00( 0.25%)d 0.00( 0.05%) 27. (0.00000) RY*( 6) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 29. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 30. (0.00000) RY*( 9) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) N 3 s( 2.57%)p 8.14( 20.95%)d29.70( 76.48%) 32. (0.01093) BD*( 1) C 1 - H 2 ( 38.00%) 0.6165* C 1 s( 53.25%)p 0.88( 46.71%)d 0.00( 0.04%) -0.0002 0.7287 0.0391 0.0023 0.0000 0.0000 0.0000 0.0000 -0.6834 0.0073 0.0000 0.0000 0.0000 0.0000 0.0195 ( 62.00%) -0.7874* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0021 0.0000 0.0000 0.0247 33. (0.00000) BD*( 1) C 1 - N 3 ( 54.12%) 0.7356* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.88%) -0.6774* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 34. (0.00000) BD*( 2) C 1 - N 3 ( 54.12%) 0.7356* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.88%) -0.6774* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 35. (0.00272) BD*( 3) C 1 - N 3 ( 58.07%) 0.7620* C 1 s( 46.92%)p 1.13( 53.06%)d 0.00( 0.02%) 0.0000 0.6824 -0.0594 -0.0042 0.0000 0.0000 0.0000 0.0000 0.7253 0.0675 0.0000 0.0000 0.0000 0.0000 0.0149 ( 41.93%) -0.6475* N 3 s( 45.33%)p 1.20( 54.28%)d 0.01( 0.39%) 0.0000 0.6707 -0.0595 0.0009 0.0000 0.0000 0.0000 0.0000 -0.7365 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0626 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 ( 1) C 1 - N 3 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 2) C 1 - N 3 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) N 3 -- -- 0.0 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) C 1 - H 2 / 22. RY*( 1) N 3 3.17 2.09 0.073 1. BD ( 1) C 1 - H 2 / 35. BD*( 3) C 1 - N 3 2.19 1.56 0.052 4. BD ( 3) C 1 - N 3 / 8. RY*( 1) C 1 0.84 1.85 0.035 4. BD ( 3) C 1 - N 3 / 32. BD*( 1) C 1 - H 2 2.33 1.49 0.053 5. CR ( 1) C 1 / 18. RY*( 1) H 2 0.76 10.62 0.080 5. CR ( 1) C 1 / 22. RY*( 1) N 3 1.58 11.56 0.121 5. CR ( 1) C 1 / 23. RY*( 2) N 3 0.65 11.46 0.077 5. CR ( 1) C 1 / 32. BD*( 1) C 1 - H 2 0.65 10.56 0.074 5. CR ( 1) C 1 / 35. BD*( 3) C 1 - N 3 1.06 11.03 0.097 6. CR ( 1) N 3 / 8. RY*( 1) C 1 5.01 14.90 0.245 6. CR ( 1) N 3 / 32. BD*( 1) C 1 - H 2 2.89 14.54 0.184 7. LP ( 1) N 3 / 8. RY*( 1) C 1 13.38 1.33 0.119 7. LP ( 1) N 3 / 12. RY*( 5) C 1 0.88 3.91 0.053 7. LP ( 1) N 3 / 18. RY*( 1) H 2 0.59 1.03 0.022 7. LP ( 1) N 3 / 32. BD*( 1) C 1 - H 2 8.90 0.97 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHN) 1. BD ( 1) C 1 - H 2 1.99481 -0.65422 22(v),35(g) 2. BD ( 1) C 1 - N 3 1.99991 -0.35923 3. BD ( 2) C 1 - N 3 1.99991 -0.35923 4. BD ( 3) C 1 - N 3 1.99871 -1.05981 32(g),8(g) 5. CR ( 1) C 1 1.99940 -10.12439 22(v),35(g),18(v),23(v) 32(g) 6. CR ( 1) N 3 1.99972 -14.10950 8(v),32(v) 7. LP ( 1) N 3 1.97861 -0.53918 8(v),32(v),12(v),18(r) 8. RY*( 1) C 1 0.01172 0.79168 9. RY*( 2) C 1 0.00003 3.42899 10. RY*( 3) C 1 0.00001 1.09832 11. RY*( 4) C 1 0.00000 0.52346 12. RY*( 5) C 1 0.00000 3.36633 13. RY*( 6) C 1 0.00000 1.72943 14. RY*( 7) C 1 0.00000 2.38286 15. RY*( 8) C 1 0.00000 2.38286 16. RY*( 9) C 1 0.00000 1.72943 17. RY*( 10) C 1 0.00000 0.52346 18. RY*( 1) H 2 0.00043 0.49260 19. RY*( 2) H 2 0.00009 2.15538 20. RY*( 3) H 2 0.00009 2.15538 21. RY*( 4) H 2 0.00006 3.07576 22. RY*( 1) N 3 0.00272 1.43298 23. RY*( 2) N 3 0.00013 1.33834 24. RY*( 3) N 3 0.00000 0.74906 25. RY*( 4) N 3 0.00000 0.74906 26. RY*( 5) N 3 0.00000 3.82177 27. RY*( 6) N 3 0.00000 1.72624 28. RY*( 7) N 3 0.00000 1.81828 29. RY*( 8) N 3 0.00000 1.81828 30. RY*( 9) N 3 0.00000 1.72624 31. RY*( 10) N 3 0.00000 2.10360 32. BD*( 1) C 1 - H 2 0.01093 0.43100 33. BD*( 1) C 1 - N 3 0.00000 0.06871 34. BD*( 2) C 1 - N 3 0.00000 0.06871 35. BD*( 3) C 1 - N 3 0.00272 0.90523 ------------------------------- Total Lewis 13.97107 ( 99.7934%) Valence non-Lewis 0.01364 ( 0.0975%) Rydberg non-Lewis 0.01528 ( 0.1092%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-027|FOpt|RB3LYP|6-31G(d,p)|C1H1N1|JAP18 |07-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine pop=(full,nbo)||Title Card Required||0,1|C,0.,0.,-0.50 91167049|H,0.,0.,-1.5782471693|N,0.,0.,0.6480781642||Version=EM64W-G09 RevD.01|State=1-SG|HF=-93.4245815|RMSD=1.641e-009|RMSF=2.060e-005|Dipo le=0.,0.,-1.1385631|Quadrupole=-0.4504667,-0.4504667,0.9009334,0.,0.,0 .|PG=C*V [C*(H1C1N1)]||@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 16:19:26 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: "C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP18_HCN_OPTIMISATION.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.5091167049 H,0,0.,0.,-1.5782471693 N,0,0.,0.,0.6480781642 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0691 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1572 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.509117 2 1 0 0.000000 0.000000 -1.578247 3 7 0 0.000000 0.000000 0.648078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.069130 0.000000 3 N 1.157195 2.226325 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.502231 2 1 0 0.000000 0.000000 -1.571361 3 7 0 0.000000 0.000000 0.654964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.2069579 44.2069579 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8399077703 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+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= 35 RedAO= T EigKep= 6.00D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 Initial guess from the checkpoint file: "C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP18_HCN_OPTIMISATION.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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1086722. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -93.4245815250 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 35 NOA= 7 NOB= 7 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1062059. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 1.63D-15 8.33D-09 XBig12= 2.29D+01 3.10D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.63D-15 8.33D-09 XBig12= 1.26D+01 1.70D+00. 9 vectors produced by pass 2 Test12= 1.63D-15 8.33D-09 XBig12= 1.57D-01 1.89D-01. 9 vectors produced by pass 3 Test12= 1.63D-15 8.33D-09 XBig12= 1.53D-04 5.05D-03. 9 vectors produced by pass 4 Test12= 1.63D-15 8.33D-09 XBig12= 9.13D-08 1.14D-04. 5 vectors produced by pass 5 Test12= 1.63D-15 8.33D-09 XBig12= 3.09D-11 2.38D-06. 1 vectors produced by pass 6 Test12= 1.63D-15 8.33D-09 XBig12= 2.38D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 51 with 9 vectors. Isotropic polarizability for W= 0.000000 11.85 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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36054 -10.24616 -0.91988 -0.60764 -0.38065 Alpha occ. eigenvalues -- -0.35934 -0.35934 Alpha virt. eigenvalues -- 0.01924 0.01924 0.08205 0.27787 0.51984 Alpha virt. eigenvalues -- 0.51984 0.63383 0.69002 0.76992 0.76992 Alpha virt. eigenvalues -- 0.80151 1.07954 1.43724 1.43724 1.43872 Alpha virt. eigenvalues -- 1.50638 1.50638 1.94928 1.94928 2.10951 Alpha virt. eigenvalues -- 2.10951 2.38726 2.84212 2.84212 2.85856 Alpha virt. eigenvalues -- 3.52207 3.84868 4.69426 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.36054 -10.24616 -0.91988 -0.60764 -0.38065 1 1 C 1S 0.00004 0.99250 -0.15287 0.12826 0.06924 2 2S 0.00019 0.04926 0.28858 -0.26468 -0.15235 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 -0.00066 -0.00009 0.21036 0.34692 -0.24298 6 3S -0.00194 -0.00420 0.08850 -0.25442 -0.09968 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 -0.00146 0.00439 -0.08967 0.09067 0.01977 10 4XX 0.00009 -0.01057 -0.01902 0.00871 0.00341 11 4YY 0.00009 -0.01057 -0.01902 0.00871 0.00341 12 4ZZ -0.00212 -0.00772 0.01170 -0.00658 0.02662 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 H 1S 0.00060 -0.00116 0.03380 -0.30810 0.08276 17 2S -0.00039 0.00349 -0.04590 -0.17183 0.13642 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00061 -0.00084 0.00627 -0.01723 -0.00475 21 3 N 1S 0.99282 -0.00063 -0.18399 -0.07030 -0.11675 22 2S 0.03470 -0.00019 0.37028 0.15267 0.24630 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00242 0.00048 -0.20371 -0.01091 0.51153 26 3S 0.00558 -0.00429 0.40026 0.15380 0.45628 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00090 0.00225 -0.07653 0.01251 0.26812 30 4XX -0.00832 0.00005 -0.01752 -0.00457 0.00386 31 4YY -0.00832 0.00005 -0.01752 -0.00457 0.00386 32 4ZZ -0.00683 -0.00021 0.01123 -0.00409 -0.04868 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.35934 -0.35934 0.01924 0.01924 0.08205 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.12034 2 2S 0.00000 0.00000 0.00000 0.00000 -0.16296 3 2PX 0.00000 0.41503 0.00000 0.43773 0.00000 4 2PY 0.41503 0.00000 0.43773 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.27013 6 3S 0.00000 0.00000 0.00000 0.00000 -1.60533 7 3PX 0.00000 0.23609 0.00000 0.65628 0.00000 8 3PY 0.23609 0.00000 0.65628 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.75582 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00281 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00281 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.03814 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02340 0.00000 -0.03944 0.00000 15 4YZ 0.02340 0.00000 -0.03944 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17782 17 2S 0.00000 0.00000 0.00000 0.00000 1.94682 18 3PX 0.00000 0.01038 0.00000 0.02766 0.00000 19 3PY 0.01038 0.00000 0.02766 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01514 21 3 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03137 22 2S 0.00000 0.00000 0.00000 0.00000 0.12879 23 2PX 0.00000 0.45830 0.00000 -0.46851 0.00000 24 2PY 0.45830 0.00000 -0.46851 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.18094 26 3S 0.00000 0.00000 0.00000 0.00000 -0.08926 27 3PX 0.00000 0.25261 0.00000 -0.59408 0.00000 28 3PY 0.25261 0.00000 -0.59408 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12303 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00564 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00564 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01319 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 -0.03365 0.00000 -0.00374 0.00000 35 4YZ -0.03365 0.00000 -0.00374 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.27787 0.51984 0.51984 0.63383 0.69002 1 1 C 1S 0.01777 0.00000 0.00000 0.04113 0.04904 2 2S 0.25467 0.00000 0.00000 0.58841 -0.28475 3 2PX 0.00000 0.00000 -0.99841 0.00000 0.00000 4 2PY 0.00000 -0.99841 0.00000 0.00000 0.00000 5 2PZ -0.15273 0.00000 0.00000 0.19432 -0.76268 6 3S -2.79586 0.00000 0.00000 1.09276 -0.38680 7 3PX 0.00000 0.00000 1.11844 0.00000 0.00000 8 3PY 0.00000 1.11844 0.00000 0.00000 0.00000 9 3PZ -3.66082 0.00000 0.00000 1.35527 2.39662 10 4XX 0.00240 0.00000 0.00000 -0.02017 -0.05726 11 4YY 0.00240 0.00000 0.00000 -0.02017 -0.05726 12 4ZZ 0.05358 0.00000 0.00000 0.24738 0.14876 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02735 0.00000 0.00000 15 4YZ 0.00000 -0.02735 0.00000 0.00000 0.00000 16 2 H 1S 0.31452 0.00000 0.00000 0.40783 0.49143 17 2S -2.18530 0.00000 0.00000 0.19670 1.15675 18 3PX 0.00000 0.00000 -0.00201 0.00000 0.00000 19 3PY 0.00000 -0.00201 0.00000 0.00000 0.00000 20 3PZ -0.00283 0.00000 0.00000 -0.05088 0.00666 21 3 N 1S -0.12348 0.00000 0.00000 0.05655 -0.03196 22 2S 0.11509 0.00000 0.00000 -0.26479 -0.17743 23 2PX 0.00000 0.00000 -0.15635 0.00000 0.00000 24 2PY 0.00000 -0.15635 0.00000 0.00000 0.00000 25 2PZ -0.08850 0.00000 0.00000 -0.55069 -0.14610 26 3S 4.22032 0.00000 0.00000 -1.57933 -0.80006 27 3PX 0.00000 0.00000 0.01166 0.00000 0.00000 28 3PY 0.00000 0.01166 0.00000 0.00000 0.00000 29 3PZ -1.75574 0.00000 0.00000 1.88610 -0.30065 30 4XX -0.05620 0.00000 0.00000 -0.04898 0.01939 31 4YY -0.05620 0.00000 0.00000 -0.04898 0.01939 32 4ZZ 0.01838 0.00000 0.00000 -0.12609 -0.21911 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.07982 0.00000 0.00000 35 4YZ 0.00000 0.07982 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.76992 0.76992 0.80151 1.07954 1.43724 1 1 C 1S 0.00000 0.00000 -0.04326 0.02928 0.00000 2 2S 0.00000 0.00000 1.49808 -0.13012 0.00000 3 2PX 0.00000 0.27358 0.00000 0.00000 0.00000 4 2PY 0.27358 0.00000 0.00000 0.00000 -0.16607 5 2PZ 0.00000 0.00000 -0.36083 -0.67003 0.00000 6 3S 0.00000 0.00000 -2.38001 -0.51608 0.00000 7 3PX 0.00000 -0.73025 0.00000 0.00000 0.00000 8 3PY -0.73025 0.00000 0.00000 0.00000 0.25088 9 3PZ 0.00000 0.00000 2.25289 -1.06307 0.00000 10 4XX 0.00000 0.00000 0.13673 -0.04266 0.00000 11 4YY 0.00000 0.00000 0.13673 -0.04266 0.00000 12 4ZZ 0.00000 0.00000 -0.08616 -0.00333 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.07060 0.00000 0.00000 0.00000 15 4YZ -0.07060 0.00000 0.00000 0.00000 0.60860 16 2 H 1S 0.00000 0.00000 -0.28875 -1.02101 0.00000 17 2S 0.00000 0.00000 2.51283 0.14121 0.00000 18 3PX 0.00000 -0.03120 0.00000 0.00000 0.00000 19 3PY -0.03120 0.00000 0.00000 0.00000 -0.35774 20 3PZ 0.00000 0.00000 0.10333 0.13085 0.00000 21 3 N 1S 0.00000 0.00000 0.03527 -0.05171 0.00000 22 2S 0.00000 0.00000 0.03171 0.27763 0.00000 23 2PX 0.00000 -0.95315 0.00000 0.00000 0.00000 24 2PY -0.95315 0.00000 0.00000 0.00000 -0.19548 25 2PZ 0.00000 0.00000 0.26116 -0.73237 0.00000 26 3S 0.00000 0.00000 -1.11642 1.12960 0.00000 27 3PX 0.00000 1.34651 0.00000 0.00000 0.00000 28 3PY 1.34651 0.00000 0.00000 0.00000 -0.12616 29 3PZ 0.00000 0.00000 0.10676 -0.01039 0.00000 30 4XX 0.00000 0.00000 -0.00451 0.05654 0.00000 31 4YY 0.00000 0.00000 -0.00451 0.05654 0.00000 32 4ZZ 0.00000 0.00000 0.12585 -0.14625 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00879 0.00000 0.00000 0.00000 35 4YZ 0.00879 0.00000 0.00000 0.00000 -0.42631 21 22 23 24 25 V V V V V Eigenvalues -- 1.43724 1.43872 1.50638 1.50638 1.94928 1 1 C 1S 0.00000 -0.03418 0.00000 0.00000 0.00000 2 2S 0.00000 -0.10618 0.00000 0.00000 0.00000 3 2PX -0.16607 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.15946 0.00000 0.00000 0.00000 6 3S 0.00000 -4.92168 0.00000 0.00000 0.00000 7 3PX 0.25088 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -5.68462 0.00000 0.00000 0.00000 10 4XX 0.00000 0.15927 0.61693 0.00000 -0.62139 11 4YY 0.00000 0.15927 -0.61693 0.00000 0.62139 12 4ZZ 0.00000 -0.29296 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.71237 0.00000 14 4XZ 0.60860 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.28270 0.00000 0.00000 0.00000 17 2S 0.00000 -2.06426 0.00000 0.00000 0.00000 18 3PX -0.35774 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00757 0.00000 0.00000 0.00000 21 3 N 1S 0.00000 -0.09260 0.00000 0.00000 0.00000 22 2S 0.00000 -1.89662 0.00000 0.00000 0.00000 23 2PX -0.19548 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.02235 0.00000 0.00000 0.00000 26 3S 0.00000 9.21806 0.00000 0.00000 0.00000 27 3PX -0.12616 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 -3.13892 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.17673 0.52347 0.00000 0.70192 31 4YY 0.00000 -0.17673 -0.52347 0.00000 -0.70192 32 4ZZ 0.00000 -0.28258 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.60446 0.00000 34 4XZ -0.42631 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.94928 2.10951 2.10951 2.38726 2.84212 1 1 C 1S 0.00000 0.00000 0.00000 -0.11651 0.00000 2 2S 0.00000 0.00000 0.00000 -0.27066 0.00000 3 2PX 0.00000 0.00000 -0.30156 0.00000 0.00000 4 2PY 0.00000 -0.30156 0.00000 0.00000 0.20480 5 2PZ 0.00000 0.00000 0.00000 0.14584 0.00000 6 3S 0.00000 0.00000 0.00000 -1.32312 0.00000 7 3PX 0.00000 0.00000 -0.34805 0.00000 0.00000 8 3PY 0.00000 -0.34805 0.00000 0.00000 0.10538 9 3PZ 0.00000 0.00000 0.00000 -1.20644 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.49696 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.49696 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.21773 0.00000 13 4XY -0.71751 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12970 0.00000 0.00000 15 4YZ 0.00000 -0.12970 0.00000 0.00000 1.10738 16 2 H 1S 0.00000 0.00000 0.00000 -0.22292 0.00000 17 2S 0.00000 0.00000 0.00000 -0.06732 0.00000 18 3PX 0.00000 0.00000 0.78460 0.00000 0.00000 19 3PY 0.00000 0.78460 0.00000 0.00000 0.66131 20 3PZ 0.00000 0.00000 0.00000 0.68664 0.00000 21 3 N 1S 0.00000 0.00000 0.00000 -0.03423 0.00000 22 2S 0.00000 0.00000 0.00000 -0.95231 0.00000 23 2PX 0.00000 0.00000 -0.06074 0.00000 0.00000 24 2PY 0.00000 -0.06074 0.00000 0.00000 -0.21570 25 2PZ 0.00000 0.00000 0.00000 0.32442 0.00000 26 3S 0.00000 0.00000 0.00000 2.68337 0.00000 27 3PX 0.00000 0.00000 0.37054 0.00000 0.00000 28 3PY 0.00000 0.37054 0.00000 0.00000 -0.26522 29 3PZ 0.00000 0.00000 0.00000 -1.36155 0.00000 30 4XX 0.00000 0.00000 0.00000 -0.28910 0.00000 31 4YY 0.00000 0.00000 0.00000 -0.28910 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.52942 0.00000 33 4XY 0.81051 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 -0.75813 0.00000 0.00000 35 4YZ 0.00000 -0.75813 0.00000 0.00000 0.85292 31 32 33 34 35 V V V V V Eigenvalues -- 2.84212 2.85856 3.52207 3.84868 4.69426 1 1 C 1S 0.00000 -0.08972 -0.29185 0.00458 0.36700 2 2S 0.00000 -1.07199 2.38342 0.01548 -2.03479 3 2PX 0.20480 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -1.42122 -0.08358 0.35386 0.12464 6 3S 0.00000 -1.99872 0.87588 -3.32150 -0.16735 7 3PX 0.10538 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -1.83537 -0.83599 -3.24545 0.07873 10 4XX 0.00000 0.18308 -1.49999 0.01129 0.95250 11 4YY 0.00000 0.18308 -1.49999 0.01129 0.95250 12 4ZZ 0.00000 -0.55257 0.15173 0.17839 3.34668 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.10738 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.11203 -0.68501 -0.18240 -1.11350 17 2S 0.00000 -0.77662 -0.85949 -1.07085 0.05946 18 3PX 0.66131 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.41851 -0.94671 0.04569 -1.09681 21 3 N 1S 0.00000 -0.06187 -0.04455 -0.53741 -0.05478 22 2S 0.00000 -0.30013 -0.35895 0.61876 -0.70832 23 2PX -0.21570 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 -0.64201 0.46541 0.31986 0.99970 26 3S 0.00000 3.83243 0.64076 7.04201 -0.14902 27 3PX -0.26522 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 -1.91875 -0.14395 -2.06556 0.30271 30 4XX 0.00000 -0.63679 0.03043 -1.67107 0.08565 31 4YY 0.00000 -0.63679 0.03043 -1.67107 0.08565 32 4ZZ 0.00000 1.38906 -0.49518 -1.58358 -0.69888 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.85292 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05936 2 2S -0.07945 0.35795 3 2PX 0.00000 0.00000 0.34450 4 2PY 0.00000 0.00000 0.00000 0.34450 5 2PZ -0.00916 0.01179 0.00000 0.00000 0.44728 6 3S -0.11446 0.21572 0.00000 0.00000 -0.09085 7 3PX 0.00000 0.00000 0.19597 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19597 0.00000 9 3PZ 0.06212 -0.10534 0.00000 0.00000 0.01558 10 4XX -0.01245 -0.01767 0.00000 0.00000 -0.00362 11 4YY -0.01245 -0.01767 0.00000 0.00000 -0.00362 12 4ZZ -0.01690 0.00137 0.00000 0.00000 -0.01257 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01942 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01942 0.00000 16 2 H 1S -0.08020 0.15727 0.00000 0.00000 -0.23977 17 2S -0.00423 0.02324 0.00000 0.00000 -0.20483 18 3PX 0.00000 0.00000 0.00861 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00861 0.00000 20 3PZ -0.00867 0.01410 0.00000 0.00000 -0.00701 21 3 N 1S 0.02088 -0.03309 0.00000 0.00000 -0.07076 22 2S -0.04032 0.05784 0.00000 0.00000 0.14197 23 2PX 0.00000 0.00000 0.38041 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.38041 0.00000 25 2PZ 0.13128 -0.26762 0.00000 0.00000 -0.34185 26 3S -0.02826 0.01015 0.00000 0.00000 0.05337 27 3PX 0.00000 0.00000 0.20968 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.20968 0.00000 29 3PZ 0.06820 -0.13227 0.00000 0.00000 -0.15381 30 4XX 0.00481 -0.00886 0.00000 0.00000 -0.01241 31 4YY 0.00481 -0.00886 0.00000 0.00000 -0.01241 32 4ZZ -0.01165 0.02346 0.00000 0.00000 0.02555 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 -0.02793 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.02793 0.00000 6 7 8 9 10 6 3S 0.16504 7 3PX 0.00000 0.11148 8 3PY 0.00000 0.00000 0.11148 9 3PZ -0.06598 0.00000 0.00000 0.03335 10 4XX -0.00839 0.00000 0.00000 0.00503 0.00112 11 4YY -0.00839 0.00000 0.00000 0.00503 0.00112 12 4ZZ 0.00019 0.00000 0.00000 -0.00230 -0.00022 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01105 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01105 0.00000 0.00000 16 2 H 1S 0.14627 0.00000 0.00000 -0.05867 -0.00606 17 2S 0.05209 0.00000 0.00000 -0.01750 -0.00039 18 3PX 0.00000 0.00490 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00490 0.00000 0.00000 20 3PZ 0.01083 0.00000 0.00000 -0.00445 -0.00055 21 3 N 1S 0.02263 0.00000 0.00000 0.01274 0.00516 22 2S -0.06138 0.00000 0.00000 -0.02909 -0.00973 23 2PX 0.00000 0.21640 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.21640 0.00000 0.00000 25 2PZ -0.13248 0.00000 0.00000 0.05479 0.01104 26 3S -0.09836 0.00000 0.00000 -0.02591 -0.00934 27 3PX 0.00000 0.11928 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.11928 0.00000 0.00000 29 3PZ -0.07338 0.00000 0.00000 0.02662 0.00491 30 4XX -0.00151 0.00000 0.00000 0.00249 0.00061 31 4YY -0.00151 0.00000 0.00000 0.00249 0.00061 32 4ZZ 0.01380 0.00000 0.00000 -0.00466 -0.00083 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 -0.01589 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 -0.01589 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00112 12 4ZZ -0.00022 0.00191 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00110 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 16 2 H 1S -0.00606 0.00927 0.00000 0.00000 0.00000 17 2S -0.00039 0.00840 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00049 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00049 20 3PZ -0.00055 0.00013 0.00000 0.00000 0.00000 21 3 N 1S 0.00516 -0.01380 0.00000 0.00000 0.00000 22 2S -0.00973 0.01962 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.02145 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.02145 25 2PZ 0.01104 0.02261 0.00000 0.00000 0.00000 26 3S -0.00934 0.03167 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.01182 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.01182 29 3PZ 0.00491 0.01229 0.00000 0.00000 0.00000 30 4XX 0.00061 -0.00011 0.00000 0.00000 0.00000 31 4YY 0.00061 -0.00011 0.00000 0.00000 0.00000 32 4ZZ -0.00083 -0.00224 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 -0.00158 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00158 16 17 18 19 20 16 2 H 1S 0.20584 17 2S 0.12535 0.10051 18 3PX 0.00000 0.00000 0.00022 19 3PY 0.00000 0.00000 0.00000 0.00022 20 3PZ 0.01026 0.00404 0.00000 0.00000 0.00072 21 3 N 1S 0.01275 0.00842 0.00000 0.00000 0.00244 22 2S -0.02823 -0.01929 0.00000 0.00000 -0.00291 23 2PX 0.00000 0.00000 0.00951 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00951 0.00000 25 2PZ 0.07762 0.16202 0.00000 0.00000 -0.00704 26 3S 0.00783 0.03486 0.00000 0.00000 -0.00460 27 3PX 0.00000 0.00000 0.00524 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00524 0.00000 29 3PZ 0.03149 0.07590 0.00000 0.00000 -0.00394 30 4XX 0.00226 0.00424 0.00000 0.00000 -0.00011 31 4YY 0.00226 0.00424 0.00000 0.00000 -0.00011 32 4ZZ -0.00479 -0.01290 0.00000 0.00000 0.00074 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 -0.00070 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.00070 0.00000 21 22 23 24 25 21 3 N 1S 2.07621 22 2S -0.14632 0.44456 23 2PX 0.00000 0.00000 0.42008 24 2PY 0.00000 0.00000 0.00000 0.42008 25 2PZ -0.04776 0.09763 0.00000 0.00000 0.60658 26 3S -0.26436 0.56853 0.00000 0.00000 0.30034 27 3PX 0.00000 0.00000 0.23154 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.23154 0.00000 29 3PZ -0.03799 0.07916 0.00000 0.00000 0.30522 30 4XX -0.01034 -0.01304 0.00000 0.00000 0.01123 31 4YY -0.01034 -0.01304 0.00000 0.00000 0.01123 32 4ZZ -0.00575 -0.01738 0.00000 0.00000 -0.05425 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 -0.03085 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.03085 0.00000 26 27 28 29 30 26 3S 0.78420 27 3PX 0.00000 0.12763 28 3PY 0.00000 0.00000 0.12763 29 3PZ 0.18723 0.00000 0.00000 0.15581 30 4XX -0.01200 0.00000 0.00000 0.00465 0.00082 31 4YY -0.01200 0.00000 0.00000 0.00465 0.00082 32 4ZZ -0.03676 0.00000 0.00000 -0.02791 -0.00062 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 -0.01700 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 -0.01700 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00082 32 4ZZ -0.00062 0.00512 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00226 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00226 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05936 2 2S -0.01740 0.35795 3 2PX 0.00000 0.00000 0.34450 4 2PY 0.00000 0.00000 0.00000 0.34450 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44728 6 3S -0.02109 0.17522 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11165 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11165 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00888 10 4XX -0.00099 -0.01255 0.00000 0.00000 0.00000 11 4YY -0.00099 -0.01255 0.00000 0.00000 0.00000 12 4ZZ -0.00134 0.00097 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 H 1S -0.00288 0.04514 0.00000 0.00000 0.09174 17 2S -0.00040 0.01129 0.00000 0.00000 0.05450 18 3PX 0.00000 0.00000 0.00140 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00140 0.00000 20 3PZ -0.00045 0.00427 0.00000 0.00000 0.00258 21 3 N 1S 0.00000 -0.00111 0.00000 0.00000 -0.00467 22 2S -0.00094 0.01432 0.00000 0.00000 0.05002 23 2PX 0.00000 0.00000 0.05456 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.05456 0.00000 25 2PZ -0.00656 0.07866 0.00000 0.00000 0.11864 26 3S -0.00231 0.00438 0.00000 0.00000 0.01676 27 3PX 0.00000 0.00000 0.06541 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.06541 0.00000 29 3PZ -0.01074 0.08063 0.00000 0.00000 0.02416 30 4XX 0.00002 -0.00141 0.00000 0.00000 -0.00266 31 4YY 0.00002 -0.00141 0.00000 0.00000 -0.00266 32 4ZZ -0.00144 0.01050 0.00000 0.00000 0.01186 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00806 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00806 0.00000 6 7 8 9 10 6 3S 0.16504 7 3PX 0.00000 0.11148 8 3PY 0.00000 0.00000 0.11148 9 3PZ 0.00000 0.00000 0.00000 0.03335 10 4XX -0.00528 0.00000 0.00000 0.00000 0.00112 11 4YY -0.00528 0.00000 0.00000 0.00000 0.00037 12 4ZZ 0.00012 0.00000 0.00000 0.00000 -0.00007 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 H 1S 0.05637 0.00000 0.00000 0.03030 -0.00076 17 2S 0.03719 0.00000 0.00000 0.01014 -0.00014 18 3PX 0.00000 0.00103 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00103 0.00000 0.00000 20 3PZ 0.00188 0.00000 0.00000 0.00018 -0.00007 21 3 N 1S 0.00151 0.00000 0.00000 0.00149 0.00001 22 2S -0.02245 0.00000 0.00000 -0.01547 -0.00098 23 2PX 0.00000 0.04776 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.04776 0.00000 0.00000 25 2PZ 0.02626 0.00000 0.00000 -0.00418 -0.00150 26 3S -0.06215 0.00000 0.00000 -0.01638 -0.00281 27 3PX 0.00000 0.07488 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.07488 0.00000 0.00000 29 3PZ 0.04138 0.00000 0.00000 0.00169 -0.00235 30 4XX -0.00049 0.00000 0.00000 0.00119 0.00009 31 4YY -0.00049 0.00000 0.00000 0.00119 0.00003 32 4ZZ 0.00572 0.00000 0.00000 -0.00192 -0.00020 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00279 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00279 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00112 12 4ZZ -0.00007 0.00191 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00110 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 16 2 H 1S -0.00076 0.00438 0.00000 0.00000 0.00000 17 2S -0.00014 0.00368 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 -0.00015 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00015 20 3PZ -0.00007 0.00006 0.00000 0.00000 0.00000 21 3 N 1S 0.00001 -0.00133 0.00000 0.00000 0.00000 22 2S -0.00098 0.00843 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00539 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00539 25 2PZ -0.00150 -0.00981 0.00000 0.00000 0.00000 26 3S -0.00281 0.01357 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00260 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00260 29 3PZ -0.00235 -0.00526 0.00000 0.00000 0.00000 30 4XX 0.00003 -0.00003 0.00000 0.00000 0.00000 31 4YY 0.00009 -0.00003 0.00000 0.00000 0.00000 32 4ZZ -0.00020 -0.00110 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00066 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 16 17 18 19 20 16 2 H 1S 0.20584 17 2S 0.08252 0.10051 18 3PX 0.00000 0.00000 0.00022 19 3PY 0.00000 0.00000 0.00000 0.00022 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00072 21 3 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 22 2S -0.00005 -0.00129 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00032 -0.01039 0.00000 0.00000 0.00002 26 3S 0.00033 0.00679 0.00000 0.00000 -0.00018 27 3PX 0.00000 0.00000 0.00010 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00010 0.00000 29 3PZ -0.00388 -0.02476 0.00000 0.00000 0.00042 30 4XX 0.00000 0.00024 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00024 0.00000 0.00000 0.00000 32 4ZZ -0.00005 -0.00146 0.00000 0.00000 0.00001 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 N 1S 2.07621 22 2S -0.03251 0.44456 23 2PX 0.00000 0.00000 0.42008 24 2PY 0.00000 0.00000 0.00000 0.42008 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.60658 26 3S -0.04544 0.44090 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.12024 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.12024 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.15850 30 4XX -0.00052 -0.00830 0.00000 0.00000 0.00000 31 4YY -0.00052 -0.00830 0.00000 0.00000 0.00000 32 4ZZ -0.00029 -0.01106 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.78420 27 3PX 0.00000 0.12763 28 3PY 0.00000 0.00000 0.12763 29 3PZ 0.00000 0.00000 0.00000 0.15581 30 4XX -0.00804 0.00000 0.00000 0.00000 0.00082 31 4YY -0.00804 0.00000 0.00000 0.00000 0.00027 32 4ZZ -0.02464 0.00000 0.00000 0.00000 -0.00021 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00082 32 4ZZ -0.00021 0.00512 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00226 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00226 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.73689 3 2PX 0.58557 4 2PY 0.58557 5 2PZ 0.81642 6 3S 0.39345 7 3PX 0.34958 8 3PY 0.34958 9 3PZ 0.05046 10 4XX -0.02607 11 4YY -0.02607 12 4ZZ 0.01407 13 4XY 0.00000 14 4XZ 0.00959 15 4YZ 0.00959 16 2 H 1S 0.50792 17 2S 0.26860 18 3PX 0.00260 19 3PY 0.00260 20 3PZ 0.00936 21 3 N 1S 1.99291 22 2S 0.85590 23 2PX 0.64803 24 2PY 0.64803 25 2PZ 0.95442 26 3S 1.09413 27 3PX 0.39085 28 3PY 0.39085 29 3PZ 0.41325 30 4XX -0.01898 31 4YY -0.01898 32 4ZZ -0.00956 33 4XY 0.00000 34 4XZ 0.01377 35 4YZ 0.01377 Condensed to atoms (all electrons): 1 2 3 1 C 4.643772 0.352565 0.844197 2 H 0.352565 0.472546 -0.034036 3 N 0.844197 -0.034036 6.558232 Mulliken charges: 1 1 C 0.159467 2 H 0.208926 3 N -0.368392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.368392 3 N -0.368392 APT charges: 1 1 C -0.049292 2 H 0.245984 3 N -0.196692 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.196692 3 N -0.196692 Electronic spatial extent (au): = 48.9852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.8939 Tot= 2.8939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3840 YY= -11.3840 ZZ= -9.5663 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6059 YY= -0.6059 ZZ= 1.2118 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.8715 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1406 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1406 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.2813 YYYY= -10.2813 ZZZZ= -35.0427 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4271 XXZZ= -8.6707 YYZZ= -8.6707 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.383990777029D+01 E-N=-2.652691935386D+02 KE= 9.253902201167D+01 Symmetry A1 KE= 8.689539469893D+01 Symmetry A2 KE=-3.685272584519D-52 Symmetry B1 KE= 2.821813656372D+00 Symmetry B2 KE= 2.821813656372D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.360543 21.963353 2 O -10.246159 15.873849 3 O -0.919884 2.298391 4 O -0.607643 1.304361 5 O -0.380651 2.007744 6 O -0.359340 1.410907 7 O -0.359340 1.410907 8 V 0.019236 1.596142 9 V 0.019236 1.596142 10 V 0.082053 1.152057 11 V 0.277867 1.194059 12 V 0.519838 1.974336 13 V 0.519838 1.974336 14 V 0.633830 1.848755 15 V 0.690021 1.974128 16 V 0.769925 2.703823 17 V 0.769925 2.703823 18 V 0.801513 2.317335 19 V 1.079538 3.651340 20 V 1.437241 2.667207 21 V 1.437241 2.667207 22 V 1.438720 2.508254 23 V 1.506383 2.605402 24 V 1.506383 2.605402 25 V 1.949279 3.062820 26 V 1.949279 3.062820 27 V 2.109509 3.184616 28 V 2.109509 3.184616 29 V 2.387260 3.877887 30 V 2.842119 4.097779 31 V 2.842119 4.097779 32 V 2.858562 5.178912 33 V 3.522070 7.344245 34 V 3.848681 10.055551 35 V 4.694264 9.172748 Total kinetic energy from orbitals= 9.253902201167D+01 Exact polarizability: 7.774 0.000 7.774 0.000 0.000 19.992 Approx polarizability: 10.128 0.000 10.128 0.000 0.000 38.971 ******************************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: Title Card Required Storage needed: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99940 -10.12415 2 C 1 S Val( 2S) 0.98728 -0.23792 3 C 1 S Ryd( 3S) 0.00805 0.87938 4 C 1 S Ryd( 4S) 0.00006 3.62255 5 C 1 px Val( 2p) 0.91668 -0.12770 6 C 1 px Ryd( 3p) 0.00030 0.52025 7 C 1 py Val( 2p) 0.91668 -0.12770 8 C 1 py Ryd( 3p) 0.00030 0.52025 9 C 1 pz Val( 2p) 1.08386 0.04329 10 C 1 pz Ryd( 3p) 0.01230 0.71265 11 C 1 dxy Ryd( 3d) 0.00000 1.72943 12 C 1 dxz Ryd( 3d) 0.00062 2.38638 13 C 1 dyz Ryd( 3d) 0.00062 2.38638 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72943 15 C 1 dz2 Ryd( 3d) 0.00073 3.49738 16 H 2 S Val( 1S) 0.76435 0.02327 17 H 2 S Ryd( 2S) 0.00043 0.49903 18 H 2 px Ryd( 2p) 0.00009 2.15538 19 H 2 py Ryd( 2p) 0.00009 2.15538 20 H 2 pz Ryd( 2p) 0.00054 3.07718 21 N 3 S Cor( 1S) 1.99972 -14.10818 22 N 3 S Val( 2S) 1.60763 -0.60464 23 N 3 S Ryd( 3S) 0.00752 1.60602 24 N 3 S Ryd( 4S) 0.00001 3.81841 25 N 3 px Val( 2p) 1.07791 -0.16398 26 N 3 px Ryd( 3p) 0.00010 0.75043 27 N 3 py Val( 2p) 1.07791 -0.16398 28 N 3 py Ryd( 3p) 0.00010 0.75043 29 N 3 pz Val( 2p) 1.51970 -0.19378 30 N 3 pz Ryd( 3p) 0.00257 0.76380 31 N 3 dxy Ryd( 3d) 0.00000 1.72624 32 N 3 dxz Ryd( 3d) 0.00429 1.81777 33 N 3 dyz Ryd( 3d) 0.00429 1.81777 34 N 3 dx2y2 Ryd( 3d) 0.00000 1.72624 35 N 3 dz2 Ryd( 3d) 0.00585 2.52520 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07312 1.99940 3.90449 0.02299 5.92688 H 2 0.23450 0.00000 0.76435 0.00115 0.76550 N 3 -0.30762 1.99972 5.28316 0.02474 7.30762 ======================================================================= * Total * 0.00000 3.99912 9.95200 0.04888 14.00000 Natural Population -------------------------------------------------------- Core 3.99912 ( 99.9780% of 4) Valence 9.95200 ( 99.5200% of 10) Natural Minimal Basis 13.95112 ( 99.6508% of 14) Natural Rydberg Basis 0.04888 ( 0.3492% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 2.92)3S( 0.01)3p( 0.01) H 2 1S( 0.76) N 3 [core]2S( 1.61)2p( 3.68)3S( 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 13.97107 0.02893 2 4 0 1 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99912 ( 99.978% of 4) Valence Lewis 9.97195 ( 99.720% of 10) ================== ============================ Total Lewis 13.97107 ( 99.793% of 14) ----------------------------------------------------- Valence non-Lewis 0.01364 ( 0.097% of 14) Rydberg non-Lewis 0.01528 ( 0.109% of 14) ================== ============================ Total non-Lewis 0.02893 ( 0.207% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99481) BD ( 1) C 1 - H 2 ( 62.00%) 0.7874* C 1 s( 53.25%)p 0.88( 46.71%)d 0.00( 0.04%) 0.0002 -0.7287 -0.0391 -0.0023 0.0000 0.0000 0.0000 0.0000 0.6834 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0195 ( 38.00%) 0.6165* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0021 0.0000 0.0000 -0.0247 2. (1.99991) BD ( 1) C 1 - N 3 ( 45.88%) 0.6774* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 0.0000 ( 54.12%) 0.7356* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0630 0.0000 0.0000 0.0000 3. (1.99991) BD ( 2) C 1 - N 3 ( 45.88%) 0.6774* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 ( 54.12%) 0.7356* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0098 0.0000 0.0000 0.0000 0.0000 -0.0630 0.0000 0.0000 4. (1.99871) BD ( 3) C 1 - N 3 ( 41.93%) 0.6475* C 1 s( 46.92%)p 1.13( 53.06%)d 0.00( 0.02%) 0.0000 0.6824 -0.0594 -0.0042 0.0000 0.0000 0.0000 0.0000 0.7253 0.0675 0.0000 0.0000 0.0000 0.0000 0.0149 ( 58.07%) 0.7620* N 3 s( 45.33%)p 1.20( 54.28%)d 0.01( 0.39%) 0.0000 0.6707 -0.0595 0.0009 0.0000 0.0000 0.0000 0.0000 -0.7365 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0626 5. (1.99940) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99972) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.97861) LP ( 1) N 3 s( 54.92%)p 0.82( 45.01%)d 0.00( 0.06%) -0.0005 0.7405 0.0303 -0.0005 0.0000 0.0000 0.0000 0.0000 0.6704 -0.0268 0.0000 0.0000 0.0000 0.0000 -0.0254 8. (0.01172) RY*( 1) C 1 s( 27.32%)p 2.62( 71.69%)d 0.04( 1.00%) 0.0000 0.0475 0.5173 -0.0574 0.0000 0.0000 0.0000 0.0000 0.0738 -0.8435 0.0000 0.0000 0.0000 0.0000 0.0998 9. (0.00003) RY*( 2) C 1 s( 9.74%)p 0.82( 7.99%)d 8.45( 82.27%) 10. (0.00001) RY*( 3) C 1 s( 66.15%)p 0.31( 20.35%)d 0.20( 13.50%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 96.62%)p 0.00( 0.21%)d 0.03( 3.17%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00043) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) -0.0011 0.9992 0.0000 0.0000 -0.0389 19. (0.00009) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00006) RY*( 4) H 2 s( 0.21%)p99.99( 99.79%) 22. (0.00272) RY*( 1) N 3 s( 70.34%)p 0.40( 28.32%)d 0.02( 1.33%) 0.0000 0.0345 0.8368 0.0452 0.0000 0.0000 0.0000 0.0000 -0.0591 0.5289 0.0000 0.0000 0.0000 0.0000 -0.1155 23. (0.00013) RY*( 2) N 3 s( 27.13%)p 1.89( 51.19%)d 0.80( 21.68%) 0.0000 -0.0247 0.5190 -0.0368 0.0000 0.0000 0.0000 0.0000 -0.0071 -0.7154 0.0000 0.0000 0.0000 0.0000 0.4657 24. (0.00000) RY*( 3) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 4) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY*( 5) N 3 s( 99.70%)p 0.00( 0.25%)d 0.00( 0.05%) 27. (0.00000) RY*( 6) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 29. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 30. (0.00000) RY*( 9) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) N 3 s( 2.57%)p 8.14( 20.95%)d29.70( 76.48%) 32. (0.01093) BD*( 1) C 1 - H 2 ( 38.00%) 0.6165* C 1 s( 53.25%)p 0.88( 46.71%)d 0.00( 0.04%) -0.0002 0.7287 0.0391 0.0023 0.0000 0.0000 0.0000 0.0000 -0.6834 0.0073 0.0000 0.0000 0.0000 0.0000 0.0195 ( 62.00%) -0.7874* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0021 0.0000 0.0000 0.0247 33. (0.00000) BD*( 1) C 1 - N 3 ( 54.12%) 0.7356* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.88%) -0.6774* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 34. (0.00000) BD*( 2) C 1 - N 3 ( 54.12%) 0.7356* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.88%) -0.6774* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 35. (0.00272) BD*( 3) C 1 - N 3 ( 58.07%) 0.7620* C 1 s( 46.92%)p 1.13( 53.06%)d 0.00( 0.02%) 0.0000 0.6824 -0.0594 -0.0042 0.0000 0.0000 0.0000 0.0000 0.7253 0.0675 0.0000 0.0000 0.0000 0.0000 0.0149 ( 41.93%) -0.6475* N 3 s( 45.33%)p 1.20( 54.28%)d 0.01( 0.39%) 0.0000 0.6707 -0.0595 0.0009 0.0000 0.0000 0.0000 0.0000 -0.7365 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0626 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 ( 1) C 1 - N 3 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 2) C 1 - N 3 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) N 3 -- -- 0.0 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) C 1 - H 2 / 22. RY*( 1) N 3 3.17 2.09 0.073 1. BD ( 1) C 1 - H 2 / 35. BD*( 3) C 1 - N 3 2.19 1.56 0.052 4. BD ( 3) C 1 - N 3 / 8. RY*( 1) C 1 0.84 1.85 0.035 4. BD ( 3) C 1 - N 3 / 32. BD*( 1) C 1 - H 2 2.33 1.49 0.053 5. CR ( 1) C 1 / 18. RY*( 1) H 2 0.76 10.62 0.080 5. CR ( 1) C 1 / 22. RY*( 1) N 3 1.58 11.56 0.121 5. CR ( 1) C 1 / 23. RY*( 2) N 3 0.65 11.46 0.077 5. CR ( 1) C 1 / 32. BD*( 1) C 1 - H 2 0.65 10.56 0.074 5. CR ( 1) C 1 / 35. BD*( 3) C 1 - N 3 1.06 11.03 0.097 6. CR ( 1) N 3 / 8. RY*( 1) C 1 5.01 14.90 0.245 6. CR ( 1) N 3 / 32. BD*( 1) C 1 - H 2 2.89 14.54 0.184 7. LP ( 1) N 3 / 8. RY*( 1) C 1 13.38 1.33 0.119 7. LP ( 1) N 3 / 12. RY*( 5) C 1 0.88 3.91 0.053 7. LP ( 1) N 3 / 18. RY*( 1) H 2 0.59 1.03 0.022 7. LP ( 1) N 3 / 32. BD*( 1) C 1 - H 2 8.90 0.97 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHN) 1. BD ( 1) C 1 - H 2 1.99481 -0.65422 22(v),35(g) 2. BD ( 1) C 1 - N 3 1.99991 -0.35923 3. BD ( 2) C 1 - N 3 1.99991 -0.35923 4. BD ( 3) C 1 - N 3 1.99871 -1.05981 32(g),8(g) 5. CR ( 1) C 1 1.99940 -10.12439 22(v),35(g),18(v),23(v) 32(g) 6. CR ( 1) N 3 1.99972 -14.10950 8(v),32(v) 7. LP ( 1) N 3 1.97861 -0.53918 8(v),32(v),12(v),18(r) 8. RY*( 1) C 1 0.01172 0.79168 9. RY*( 2) C 1 0.00003 3.42899 10. RY*( 3) C 1 0.00001 1.09832 11. RY*( 4) C 1 0.00000 0.52346 12. RY*( 5) C 1 0.00000 3.36633 13. RY*( 6) C 1 0.00000 1.72943 14. RY*( 7) C 1 0.00000 2.38286 15. RY*( 8) C 1 0.00000 2.38286 16. RY*( 9) C 1 0.00000 1.72943 17. RY*( 10) C 1 0.00000 0.52346 18. RY*( 1) H 2 0.00043 0.49260 19. RY*( 2) H 2 0.00009 2.15538 20. RY*( 3) H 2 0.00009 2.15538 21. RY*( 4) H 2 0.00006 3.07576 22. RY*( 1) N 3 0.00272 1.43298 23. RY*( 2) N 3 0.00013 1.33834 24. RY*( 3) N 3 0.00000 0.74906 25. RY*( 4) N 3 0.00000 0.74906 26. RY*( 5) N 3 0.00000 3.82177 27. RY*( 6) N 3 0.00000 1.72624 28. RY*( 7) N 3 0.00000 1.81828 29. RY*( 8) N 3 0.00000 1.81828 30. RY*( 9) N 3 0.00000 1.72624 31. RY*( 10) N 3 0.00000 2.10360 32. BD*( 1) C 1 - H 2 0.01093 0.43100 33. BD*( 1) C 1 - N 3 0.00000 0.06871 34. BD*( 2) C 1 - N 3 0.00000 0.06871 35. BD*( 3) C 1 - N 3 0.00272 0.90523 ------------------------------- Total Lewis 13.97107 ( 99.7934%) Valence non-Lewis 0.01364 ( 0.0975%) Rydberg non-Lewis 0.01528 ( 0.1092%) ------------------------------- 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 -0.0012 0.0010 11.0691 11.0691 769.5106 Low frequencies --- 769.5106 2213.3405 3475.0540 Diagonal vibrational polarizability: 1.6051704 1.6051704 0.1389556 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 PI PI SG Frequencies -- 769.5106 769.5106 2213.3405 Red. masses -- 1.3421 1.3421 5.0915 Frc consts -- 0.4682 0.4682 14.6957 IR Inten -- 35.3197 35.3197 2.0537 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.41 2 1 -0.99 0.00 0.00 0.00 -0.99 0.00 0.00 0.00 0.81 3 7 -0.07 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 -0.41 4 SG Frequencies -- 3475.0540 Red. masses -- 1.1912 Frc consts -- 8.4752 IR Inten -- 57.2917 Atom AN X Y Z 1 6 0.00 0.00 -0.12 2 1 0.00 0.00 0.99 3 7 0.00 0.00 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 7 and mass 14.00307 Molecular mass: 27.01090 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 40.82482 40.82482 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.12160 Rotational constant (GHZ): 44.206958 Zero-point vibrational energy 43229.5 (Joules/Mol) 10.33211 (Kcal/Mol) Vibrational temperatures: 1107.15 1107.15 3184.50 4999.82 (Kelvin) Zero-point correction= 0.016465 (Hartree/Particle) Thermal correction to Energy= 0.019001 Thermal correction to Enthalpy= 0.019945 Thermal correction to Gibbs Free Energy= -0.002908 Sum of electronic and zero-point Energies= -93.408116 Sum of electronic and thermal Energies= -93.405580 Sum of electronic and thermal Enthalpies= -93.404636 Sum of electronic and thermal Free Energies= -93.427489 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.923 6.378 48.099 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.816 Rotational 0.592 1.987 11.815 Vibrational 10.442 1.410 0.468 Q Log10(Q) Ln(Q) Total Bot 0.217529D+02 1.337517 3.079747 Total V=0 0.814699D+09 8.910997 20.518329 Vib (Bot) 0.280531D-07 -7.552018 -17.389165 Vib (V=0) 0.105066D+01 0.021461 0.049416 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.551777D+07 6.741764 15.523485 Rotational 0.140531D+03 2.147772 4.945428 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000007200 2 1 0.000000000 0.000000000 0.000039645 3 7 0.000000000 0.000000000 -0.000046845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046845 RMS 0.000020597 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046845 RMS 0.000030685 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 R2 A1 A2 R1 0.40766 R2 -0.01331 1.30348 A1 0.00000 0.00000 0.06712 A2 0.00000 0.00000 0.00000 0.06712 ITU= 0 Eigenvalues --- 0.06712 0.06712 0.40746 1.30367 Angle between quadratic step and forces= 29.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02036 -0.00004 0.00000 -0.00010 -0.00010 2.02027 R2 2.18678 -0.00005 0.00000 -0.00004 -0.00004 2.18674 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-2.816950D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0691 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1572 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|RB3LYP|6-31G(d,p)|C1H1N1|JAP18 |07-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||Title Card Required||0,1|C,0.,0.,-0.5091167049|H,0., 0.,-1.5782471693|N,0.,0.,0.6480781642||Version=EM64W-G09RevD.01|State= 1-SG|HF=-93.4245815|RMSD=1.339e-009|RMSF=2.060e-005|ZeroPoint=0.016465 3|Thermal=0.0190013|Dipole=0.,0.,-1.1385634|DipoleDeriv=0.0403537,0.,0 .,0.,0.0403537,0.,0.,0.,-0.2285839,0.2496501,0.,0.,0.,0.2496501,0.,0., 0.,0.2386532,-0.2900037,0.,0.,0.,-0.2900037,0.,0.,0.,-0.0100694|Polar= 7.7743996,0.,7.7743996,0.,0.,19.9918302|PG=C*V [C*(H1C1N1)]|NImag=0||0 .06090561,0.,0.06090561,0.,0.,1.73774871,-0.03165386,0.,0.,0.01646184, 0.,-0.03165386,0.,0.,0.01646184,0.,0.,-0.42096409,0.,0.,0.40765665,-0. 02925174,0.,0.,0.01519202,0.,0.,0.01405972,0.,-0.02925174,0.,0.,0.0151 9202,0.,0.,0.01405972,0.,0.,-1.31678463,0.,0.,0.01330744,0.,0.,1.30347 719||0.,0.,-0.00000720,0.,0.,-0.00003964,0.,0.,0.00004684|||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II 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 Mar 07 16:19:52 2019.