Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/33506/Gau-19409.inp -scrdir=/home/scan-user-1/run/33506/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 19410. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 6-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4857184.cx1/rwf ------------------------------------------------------- # freq mp2/6-311g(d,p) geom=connectivity pop=(full,nbo) ------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=3/1,7; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- N2H4 gauche freq ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0.71652 -0.07804 H 0.2229 1.08912 0.84078 H -0.94492 1.00708 -0.29454 N 0. -0.71652 -0.07804 H 0.94492 -1.00708 -0.29454 H -0.2229 -1.08912 0.84078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.716521 -0.078035 2 1 0 0.222904 1.089120 0.840784 3 1 0 -0.944924 1.007077 -0.294537 4 7 0 0.000000 -0.716521 -0.078035 5 1 0 0.944924 -1.007077 -0.294537 6 1 0 -0.222904 -1.089120 0.840784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016240 0.000000 3 H 1.012016 1.630800 0.000000 4 N 1.433042 2.038199 1.977510 0.000000 5 H 1.977510 2.490845 2.761945 1.012016 0.000000 6 H 2.038199 2.223393 2.490845 1.016240 1.630800 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.716521 -0.078035 2 1 0 0.222904 1.089120 0.840784 3 1 0 -0.944924 1.007077 -0.294537 4 7 0 0.000000 -0.716521 -0.078035 5 1 0 0.944924 -1.007077 -0.294537 6 1 0 -0.222904 -1.089120 0.840784 --------------------------------------------------------------------- Rotational constants (GHZ): 143.8335590 24.4533407 24.3985120 Standard basis: 6-311G(d,p) (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. There are 30 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 96 primitive gaussians, 62 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5894193838 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 30 30 NBsUse= 60 1.00D-06 NBFU= 30 30 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2758701. SCF Done: E(RHF) = -111.210613596 A.U. after 11 cycles Convg = 0.2416D-08 -V/T = 2.0006 ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 58 NOA= 7 NOB= 7 NVA= 51 NVB= 51 Disk-based method using ON**2 memory for 7 occupieds at a time. Permanent disk used for amplitudes= 256581 words. Estimated scratch disk usage= 2257200 words. Actual scratch disk usage= 2257200 words. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1301930665D-01 E2= -0.4477490251D-01 alpha-beta T2 = 0.8146230729D-01 E2= -0.2836252193D+00 beta-beta T2 = 0.1301930665D-01 E2= -0.4477490251D-01 ANorm= 0.1052378696D+01 E2 = -0.3731750243D+00 EUMP2 = -0.11158378862050D+03 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2728894. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5. 18 vectors produced by pass 0 Test12= 2.19D-15 4.76D-09 XBig12= 3.68D+00 9.29D-01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.19D-15 4.76D-09 XBig12= 1.27D-01 1.18D-01. 18 vectors produced by pass 2 Test12= 2.19D-15 4.76D-09 XBig12= 2.78D-03 1.90D-02. 18 vectors produced by pass 3 Test12= 2.19D-15 4.76D-09 XBig12= 1.91D-05 1.30D-03. 18 vectors produced by pass 4 Test12= 2.19D-15 4.76D-09 XBig12= 9.95D-08 7.08D-05. 18 vectors produced by pass 5 Test12= 2.19D-15 4.76D-09 XBig12= 7.42D-10 7.68D-06. 11 vectors produced by pass 6 Test12= 2.19D-15 4.76D-09 XBig12= 3.53D-12 4.41D-07. 3 vectors produced by pass 7 Test12= 2.19D-15 4.76D-09 XBig12= 1.15D-14 1.74D-08. Inverted reduced A of dimension 122 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. MDV= 917504000. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 421362 In DefCFB: NBatch= 1 ICI= 9 ICA= 51 LFMax= 51 Large arrays: LIAPS= 6829920 LIARS= 3784914 words. Semi-Direct transformation. ModeAB= 4 MOrb= 9 LenV= 917282266 LASXX= 858996 LTotXX= 858996 LenRXX= 1760661 LTotAB= 901665 MaxLAS= 577800 LenRXY= 0 NonZer= 2619657 LenScr= 4712448 LnRSAI= 577800 LnScr1= 1571840 LExtra= 0 Total= 8622749 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 9. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1301930665D-01 E2= -0.4477490251D-01 alpha-beta T2 = 0.8146230729D-01 E2= -0.2836252193D+00 beta-beta T2 = 0.1301930665D-01 E2= -0.4477490251D-01 ANorm= 0.1488288225D+01 E2 = -0.3731750243D+00 EUMP2 = -0.11158378862050D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=4.03D-03 Max=1.81D-02 LinEq1: Iter= 1 NonCon= 1 RMS=1.01D-03 Max=9.02D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.32D-04 Max=2.08D-03 LinEq1: Iter= 3 NonCon= 1 RMS=6.13D-05 Max=4.51D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.15D-05 Max=8.54D-05 LinEq1: Iter= 5 NonCon= 1 RMS=2.11D-06 Max=1.71D-05 LinEq1: Iter= 6 NonCon= 1 RMS=2.54D-07 Max=1.97D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.29D-08 Max=2.45D-07 LinEq1: Iter= 8 NonCon= 1 RMS=6.56D-09 Max=4.08D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.02D-09 Max=1.07D-08 LinEq1: Iter= 10 NonCon= 1 RMS=1.55D-10 Max=1.10D-09 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-11 Max=1.79D-10 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. R2 and R3 integrals will be kept in memory, NReq= 4636162. DD1Dir will call FoFMem 1 times, MxPair= 90 NAB= 45 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.55978 -15.55933 -1.25077 -1.00509 -0.67100 Alpha occ. eigenvalues -- -0.66233 -0.59890 -0.41181 -0.40681 Alpha virt. eigenvalues -- 0.15499 0.18523 0.22519 0.23071 0.43161 Alpha virt. eigenvalues -- 0.53638 0.58834 0.60034 0.64371 0.81705 Alpha virt. eigenvalues -- 0.82833 0.84010 0.94637 0.98219 0.99081 Alpha virt. eigenvalues -- 1.14011 1.21882 1.38553 1.41346 1.72142 Alpha virt. eigenvalues -- 1.73095 1.84534 1.86419 1.99285 2.00116 Alpha virt. eigenvalues -- 2.05112 2.09517 2.21121 2.29344 2.53158 Alpha virt. eigenvalues -- 2.55847 2.60509 2.69988 2.79435 2.84695 Alpha virt. eigenvalues -- 2.96156 3.00392 3.13058 3.20664 3.23931 Alpha virt. eigenvalues -- 3.40187 3.43733 3.55303 4.15587 4.43212 Alpha virt. eigenvalues -- 4.56127 5.18826 5.23007 5.67101 36.92715 Alpha virt. eigenvalues -- 36.93444 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.55978 -15.55933 -1.25077 -1.00509 -0.67100 1 1 N 1S 0.39433 0.39437 -0.07901 -0.07238 0.00710 2 2S 0.33108 0.33116 -0.13097 -0.12027 0.01234 3 2PX -0.00086 -0.00084 -0.01104 -0.02726 0.03661 4 2PY -0.00075 -0.00071 -0.03125 0.04864 0.06551 5 2PZ 0.00096 0.00097 0.01365 0.02029 0.13297 6 3S 0.00349 0.00335 0.35262 0.32498 -0.04131 7 3PX 0.00035 0.00029 -0.01676 -0.04531 0.05723 8 3PY 0.00010 0.00060 -0.06731 0.07595 0.11332 9 3PZ -0.00037 -0.00039 0.02255 0.03394 0.21067 10 4S -0.00042 -0.00096 0.22301 0.29136 -0.03889 11 4PX 0.00000 -0.00004 -0.00516 -0.01715 0.01570 12 4PY -0.00010 0.00020 -0.01566 0.01558 0.05490 13 4PZ 0.00006 -0.00003 0.01165 0.01777 0.13260 14 5D 0 0.00001 0.00012 -0.00646 0.00592 0.02355 15 5D+1 -0.00008 -0.00008 0.00154 0.00360 -0.00063 16 5D-1 -0.00007 -0.00001 -0.00118 0.00581 -0.00108 17 5D+2 0.00000 0.00025 -0.01128 0.01187 0.00425 18 5D-2 0.00002 0.00004 -0.00040 -0.00285 0.00276 19 2 H 1S 0.00018 0.00018 0.05548 0.08065 0.11892 20 2S 0.00015 0.00020 0.05232 0.08572 0.17669 21 3S 0.00003 0.00011 -0.00356 0.00781 0.05324 22 4PX -0.00005 -0.00004 -0.00471 -0.00616 -0.00455 23 4PY -0.00005 -0.00008 -0.00705 -0.00404 -0.00786 24 4PZ -0.00006 -0.00002 -0.01392 -0.01544 -0.01472 25 3 H 1S 0.00019 0.00017 0.05510 0.08355 -0.04351 26 2S 0.00015 0.00015 0.05404 0.08973 -0.07533 27 3S 0.00013 0.00002 -0.00570 0.00693 -0.01724 28 4PX 0.00007 0.00000 0.01493 0.01658 -0.00846 29 4PY -0.00006 -0.00004 -0.00528 -0.00242 0.00761 30 4PZ 0.00005 0.00005 0.00466 0.00595 0.00586 31 4 N 1S 0.39433 -0.39437 -0.07901 0.07238 0.00710 32 2S 0.33108 -0.33116 -0.13097 0.12027 0.01234 33 2PX 0.00086 -0.00084 0.01104 -0.02726 -0.03661 34 2PY 0.00075 -0.00071 0.03125 0.04864 -0.06551 35 2PZ 0.00096 -0.00097 0.01365 -0.02029 0.13297 36 3S 0.00349 -0.00335 0.35262 -0.32498 -0.04131 37 3PX -0.00035 0.00029 0.01676 -0.04531 -0.05723 38 3PY -0.00010 0.00060 0.06731 0.07595 -0.11332 39 3PZ -0.00037 0.00039 0.02255 -0.03394 0.21067 40 4S -0.00042 0.00096 0.22301 -0.29136 -0.03889 41 4PX 0.00000 -0.00004 0.00516 -0.01715 -0.01570 42 4PY 0.00010 0.00020 0.01566 0.01558 -0.05490 43 4PZ 0.00006 0.00003 0.01165 -0.01777 0.13260 44 5D 0 0.00001 -0.00012 -0.00646 -0.00592 0.02355 45 5D+1 0.00008 -0.00008 -0.00154 0.00360 0.00063 46 5D-1 0.00007 -0.00001 0.00118 0.00581 0.00108 47 5D+2 0.00000 -0.00025 -0.01128 -0.01187 0.00425 48 5D-2 0.00002 -0.00004 -0.00040 0.00285 0.00276 49 5 H 1S 0.00019 -0.00017 0.05510 -0.08355 -0.04351 50 2S 0.00015 -0.00015 0.05404 -0.08973 -0.07533 51 3S 0.00013 -0.00002 -0.00570 -0.00693 -0.01724 52 4PX -0.00007 0.00000 -0.01493 0.01658 0.00846 53 4PY 0.00006 -0.00004 0.00528 -0.00242 -0.00761 54 4PZ 0.00005 -0.00005 0.00466 -0.00595 0.00586 55 6 H 1S 0.00018 -0.00018 0.05548 -0.08065 0.11892 56 2S 0.00015 -0.00020 0.05232 -0.08572 0.17669 57 3S 0.00003 -0.00011 -0.00356 -0.00781 0.05324 58 4PX 0.00005 -0.00004 0.00471 -0.00616 0.00455 59 4PY 0.00005 -0.00008 0.00705 -0.00404 0.00786 60 4PZ -0.00006 0.00002 -0.01392 0.01544 -0.01472 6 7 8 9 10 O O O O V Eigenvalues -- -0.66233 -0.59890 -0.41181 -0.40681 0.15499 1 1 N 1S -0.01034 -0.00021 0.02614 -0.01872 -0.02548 2 2S -0.01750 0.00009 0.04462 -0.03173 -0.04079 3 2PX 0.13734 -0.07454 -0.07965 0.14685 -0.01346 4 2PY 0.01235 0.15021 -0.02513 0.07678 0.04282 5 2PZ 0.05735 -0.03263 0.15839 -0.08679 0.04148 6 3S 0.05424 -0.00232 -0.13995 0.09506 0.05835 7 3PX 0.21935 -0.11488 -0.12314 0.22072 -0.02890 8 3PY 0.01790 0.25056 -0.03236 0.12061 0.05583 9 3PZ 0.09012 -0.05314 0.23972 -0.13220 0.05568 10 4S 0.02519 -0.01575 -0.12348 0.15576 0.81843 11 4PX 0.14989 -0.07561 -0.16482 0.24750 -0.04702 12 4PY 0.02344 0.16165 -0.09583 0.12088 0.17679 13 4PZ 0.03847 -0.04390 0.26487 -0.17560 0.18394 14 5D 0 0.01633 0.00325 0.01056 0.00636 0.00039 15 5D+1 0.00297 0.00213 -0.00633 0.00818 0.00093 16 5D-1 0.00811 0.00908 0.01092 0.01452 0.00003 17 5D+2 -0.01219 0.02957 0.00004 -0.00450 0.00072 18 5D-2 -0.00593 -0.01262 0.01068 0.00686 -0.00458 19 2 H 1S 0.08550 0.00970 0.08550 0.01790 -0.02017 20 2S 0.13837 0.02242 0.13422 0.05652 0.03833 21 3S 0.03759 0.00370 0.06769 0.01871 -0.81539 22 4PX 0.00371 -0.00624 -0.01201 0.01283 -0.00141 23 4PY -0.00682 0.00870 -0.00522 0.00561 0.00054 24 4PZ -0.01432 -0.00420 -0.00238 -0.00981 -0.00347 25 3 H 1S -0.10135 0.10867 -0.00816 -0.06915 -0.01182 26 2S -0.13218 0.16983 -0.05094 -0.11385 0.01074 27 3S -0.04154 0.05826 0.00224 -0.03362 -0.39758 28 4PX -0.01009 0.01652 -0.01017 -0.00331 -0.00152 29 4PY 0.00667 0.00292 -0.00120 0.00809 0.00244 30 4PZ -0.00215 0.00546 0.01288 -0.01284 0.00018 31 4 N 1S 0.01034 -0.00021 -0.02614 -0.01872 -0.02548 32 2S 0.01750 0.00009 -0.04462 -0.03173 -0.04079 33 2PX 0.13734 0.07454 -0.07965 -0.14685 0.01346 34 2PY 0.01235 -0.15021 -0.02513 -0.07678 -0.04282 35 2PZ -0.05735 -0.03263 -0.15839 -0.08679 0.04148 36 3S -0.05424 -0.00232 0.13995 0.09506 0.05835 37 3PX 0.21935 0.11488 -0.12314 -0.22072 0.02890 38 3PY 0.01790 -0.25056 -0.03236 -0.12061 -0.05583 39 3PZ -0.09012 -0.05314 -0.23972 -0.13220 0.05568 40 4S -0.02519 -0.01575 0.12348 0.15576 0.81843 41 4PX 0.14989 0.07561 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0.00000 60 4PZ -0.00018 0.00004 0.00000 0.00002 0.00000 56 57 58 59 60 56 2S 0.16433 57 3S 0.03995 0.01853 58 4PX 0.00000 0.00000 0.00088 59 4PY 0.00000 0.00000 0.00000 0.00062 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00195 Gross orbital populations: 1 1 1 N 1S 1.09451 2 2S 0.90046 3 2PX 0.26887 4 2PY 0.19221 5 2PZ 0.27139 6 3S 0.85243 7 3PX 0.63556 8 3PY 0.52110 9 3PZ 0.63805 10 4S 0.69100 11 4PX 0.50760 12 4PY 0.26614 13 4PZ 0.51520 14 5D 0 0.01143 15 5D+1 0.00052 16 5D-1 0.00688 17 5D+2 0.01475 18 5D-2 0.00551 19 2 H 1S 0.27195 20 2S 0.44675 21 3S 0.05347 22 4PX 0.01167 23 4PY 0.00860 24 4PZ 0.02186 25 3 H 1S 0.27200 26 2S 0.43168 27 3S 0.04664 28 4PX 0.02317 29 4PY 0.00673 30 4PZ 0.01188 31 4 N 1S 1.09451 32 2S 0.90046 33 2PX 0.26887 34 2PY 0.19221 35 2PZ 0.27139 36 3S 0.85243 37 3PX 0.63556 38 3PY 0.52110 39 3PZ 0.63805 40 4S 0.69100 41 4PX 0.50760 42 4PY 0.26614 43 4PZ 0.51520 44 5D 0 0.01143 45 5D+1 0.00052 46 5D-1 0.00688 47 5D+2 0.01475 48 5D-2 0.00551 49 5 H 1S 0.27200 50 2S 0.43168 51 3S 0.04664 52 4PX 0.02317 53 4PY 0.00673 54 4PZ 0.01188 55 6 H 1S 0.27195 56 2S 0.44675 57 3S 0.05347 58 4PX 0.01167 59 4PY 0.00860 60 4PZ 0.02186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.511042 0.386360 0.388350 0.211090 -0.053481 -0.049760 2 H 0.386360 0.524281 -0.039475 -0.049760 0.000979 -0.008077 3 H 0.388350 -0.039475 0.489796 -0.053481 0.005927 0.000979 4 N 0.211090 -0.049760 -0.053481 6.511042 0.388350 0.386360 5 H -0.053481 0.000979 0.005927 0.388350 0.489796 -0.039475 6 H -0.049760 -0.008077 0.000979 0.386360 -0.039475 0.524281 Mulliken atomic charges: 1 1 N -0.393599 2 H 0.185693 3 H 0.207906 4 N -0.393599 5 H 0.207906 6 H 0.185693 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 4 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.225931 2 H 0.092282 3 H 0.133649 4 N -0.225930 5 H 0.133649 6 H 0.092282 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 N 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 82.1190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.1935 Tot= 2.1935 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0387 YY= -12.8594 ZZ= -12.8048 XY= -2.7106 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5289 YY= -0.2917 ZZ= -0.2372 XY= -2.7106 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.1274 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2024 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.5177 XYZ= 2.1384 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.7660 YYYY= -60.3559 ZZZZ= -16.9824 XXXY= -1.0892 XXXZ= 0.0000 YYYX= -1.3160 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.8816 XXZZ= -5.8908 YYZZ= -12.3911 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7001 N-N= 4.158941938377D+01 E-N=-3.444978363916D+02 KE= 1.111494222166D+02 Symmetry A KE= 5.711266818412D+01 Symmetry B KE= 5.403675403251D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.559784 22.123720 2 O -15.559327 22.129840 3 O -1.250769 1.844831 4 O -1.005091 1.857151 5 O -0.671004 1.325459 6 O -0.662326 1.308946 7 O -0.598903 1.554324 8 O -0.411813 1.722440 9 O -0.406809 1.708000 10 V 0.154990 0.549616 11 V 0.185227 0.617577 12 V 0.225195 0.556133 13 V 0.230707 0.545531 14 V 0.431613 1.943785 15 V 0.536376 1.027979 16 V 0.588340 1.332997 17 V 0.600344 1.130510 18 V 0.643707 1.520802 19 V 0.817050 1.967643 20 V 0.828333 1.997561 21 V 0.840098 1.790747 22 V 0.946373 2.201995 23 V 0.982186 2.246276 24 V 0.990813 2.425790 25 V 1.140112 2.774555 26 V 1.218825 2.608219 27 V 1.385527 1.977886 28 V 1.413457 2.091065 29 V 1.721425 2.227261 30 V 1.730949 2.325195 31 V 1.845339 2.317566 32 V 1.864194 2.400484 33 V 1.992846 2.746773 34 V 2.001158 2.699651 35 V 2.051125 3.028771 36 V 2.095166 3.059763 37 V 2.211213 3.359161 38 V 2.293437 3.503846 39 V 2.531579 3.472055 40 V 2.558469 3.729976 41 V 2.605094 3.384665 42 V 2.699882 3.962783 43 V 2.794352 3.710484 44 V 2.846951 3.595258 45 V 2.961560 4.101975 46 V 3.003922 3.995331 47 V 3.130576 4.300314 48 V 3.206643 4.444165 49 V 3.239306 4.928127 50 V 3.401868 5.495475 51 V 3.437326 5.369245 52 V 3.553028 5.704045 53 V 4.155869 9.059101 54 V 4.432125 8.915634 55 V 4.561270 9.039904 56 V 5.188258 9.279600 57 V 5.230066 9.189215 58 V 5.671012 9.819948 59 V 36.927152 89.068409 60 V 36.934445 89.126032 Total kinetic energy from orbitals= 1.111494222166D+02 Exact polarizability: 15.151 -1.656 18.797 0.000 0.000 14.835 Approx polarizability: 12.963 -1.091 14.708 0.000 0.000 12.799 ******************************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: N2H4 gauche freq Storage needed: 11124 in NPA, 14634 in NBO ( 917503772 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99962 -15.39618 2 N 1 S Val( 2S) 1.42728 -0.69368 3 N 1 S Ryd( 3S) 0.00269 1.29726 4 N 1 S Ryd( 4S) 0.00000 36.68628 5 N 1 px Val( 2p) 1.52992 -0.25744 6 N 1 px Ryd( 3p) 0.00325 0.83720 7 N 1 px Ryd( 4p) 0.00004 4.54017 8 N 1 py Val( 2p) 1.10545 -0.14019 9 N 1 py Ryd( 3p) 0.00312 0.80673 10 N 1 py Ryd( 4p) 0.00007 4.57685 11 N 1 pz Val( 2p) 1.54671 -0.25876 12 N 1 pz Ryd( 3p) 0.00410 0.85854 13 N 1 pz Ryd( 4p) 0.00006 4.51284 14 N 1 dxy Ryd( 3d) 0.00071 2.72851 15 N 1 dxz Ryd( 3d) 0.00051 2.71134 16 N 1 dyz Ryd( 3d) 0.00102 2.76969 17 N 1 dx2y2 Ryd( 3d) 0.00273 3.16193 18 N 1 dz2 Ryd( 3d) 0.00238 3.09662 19 H 2 S Val( 1S) 0.69072 0.16677 20 H 2 S Ryd( 2S) 0.00150 0.45577 21 H 2 S Ryd( 3S) 0.00024 2.44968 22 H 2 px Ryd( 2p) 0.00049 1.98636 23 H 2 py Ryd( 2p) 0.00031 2.05582 24 H 2 pz Ryd( 2p) 0.00095 2.66457 25 H 3 S Val( 1S) 0.67275 0.18997 26 H 3 S Ryd( 2S) 0.00141 0.48481 27 H 3 S Ryd( 3S) 0.00029 2.42660 28 H 3 px Ryd( 2p) 0.00099 2.72313 29 H 3 py Ryd( 2p) 0.00017 2.02229 30 H 3 pz Ryd( 2p) 0.00053 1.99203 31 N 4 S Cor( 1S) 1.99962 -15.39618 32 N 4 S Val( 2S) 1.42728 -0.69368 33 N 4 S Ryd( 3S) 0.00269 1.29726 34 N 4 S Ryd( 4S) 0.00000 36.68628 35 N 4 px Val( 2p) 1.52992 -0.25744 36 N 4 px Ryd( 3p) 0.00325 0.83720 37 N 4 px Ryd( 4p) 0.00004 4.54017 38 N 4 py Val( 2p) 1.10545 -0.14019 39 N 4 py Ryd( 3p) 0.00312 0.80673 40 N 4 py Ryd( 4p) 0.00007 4.57685 41 N 4 pz Val( 2p) 1.54671 -0.25876 42 N 4 pz Ryd( 3p) 0.00410 0.85854 43 N 4 pz Ryd( 4p) 0.00006 4.51284 44 N 4 dxy Ryd( 3d) 0.00071 2.72851 45 N 4 dxz Ryd( 3d) 0.00051 2.71134 46 N 4 dyz Ryd( 3d) 0.00102 2.76969 47 N 4 dx2y2 Ryd( 3d) 0.00273 3.16193 48 N 4 dz2 Ryd( 3d) 0.00238 3.09662 49 H 5 S Val( 1S) 0.67275 0.18997 50 H 5 S Ryd( 2S) 0.00141 0.48481 51 H 5 S Ryd( 3S) 0.00029 2.42660 52 H 5 px Ryd( 2p) 0.00099 2.72313 53 H 5 py Ryd( 2p) 0.00017 2.02229 54 H 5 pz Ryd( 2p) 0.00053 1.99203 55 H 6 S Val( 1S) 0.69072 0.16677 56 H 6 S Ryd( 2S) 0.00150 0.45577 57 H 6 S Ryd( 3S) 0.00024 2.44968 58 H 6 px Ryd( 2p) 0.00049 1.98636 59 H 6 py Ryd( 2p) 0.00031 2.05582 60 H 6 pz Ryd( 2p) 0.00095 2.66457 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.62966 1.99962 5.60936 0.02068 7.62966 H 2 0.30580 0.00000 0.69072 0.00348 0.69420 H 3 0.32386 0.00000 0.67275 0.00339 0.67614 N 4 -0.62966 1.99962 5.60936 0.02068 7.62966 H 5 0.32386 0.00000 0.67275 0.00339 0.67614 H 6 0.30580 0.00000 0.69072 0.00348 0.69420 ======================================================================= * Total * 0.00000 3.99923 13.94566 0.05511 18.00000 Natural Population -------------------------------------------------------- Core 3.99923 ( 99.9808% of 4) Valence 13.94566 ( 99.6119% of 14) Natural Minimal Basis 17.94489 ( 99.6939% of 18) Natural Rydberg Basis 0.05511 ( 0.3061% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.43)2p( 4.18)3p( 0.01)3d( 0.01) H 2 1S( 0.69) H 3 1S( 0.67) N 4 [core]2S( 1.43)2p( 4.18)3p( 0.01)3d( 0.01) H 5 1S( 0.67) H 6 1S( 0.69) 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 17.93565 0.06435 2 5 0 2 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99923 ( 99.981% of 4) Valence Lewis 13.93642 ( 99.546% of 14) ================== ============================ Total Lewis 17.93565 ( 99.643% of 18) ----------------------------------------------------- Valence non-Lewis 0.04657 ( 0.259% of 18) Rydberg non-Lewis 0.01778 ( 0.099% of 18) ================== ============================ Total non-Lewis 0.06435 ( 0.357% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99644) BD ( 1) N 1 - H 2 ( 65.77%) 0.8110* N 1 s( 24.95%)p 3.00( 74.91%)d 0.01( 0.14%) 0.0000 0.4992 -0.0179 -0.0005 0.2202 -0.0142 0.0032 0.3233 -0.0223 0.0004 0.7715 -0.0062 0.0001 -0.0006 0.0035 0.0156 0.0003 0.0345 ( 34.23%) 0.5850* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 -0.0034 0.0010 -0.0104 -0.0144 -0.0275 2. (1.99457) BD ( 1) N 1 - H 3 ( 66.56%) 0.8159* N 1 s( 25.04%)p 2.99( 74.82%)d 0.01( 0.15%) 0.0000 0.5001 -0.0179 -0.0004 -0.7921 0.0082 -0.0002 0.2740 -0.0180 0.0003 -0.2123 0.0134 -0.0035 -0.0124 0.0015 0.0021 0.0315 -0.0177 ( 33.44%) 0.5782* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 -0.0021 0.0010 0.0292 -0.0084 0.0131 3. (1.99548) BD ( 1) N 1 - N 4 ( 50.00%) 0.7071* N 1 s( 26.43%)p 2.78( 73.37%)d 0.01( 0.20%) -0.0001 -0.5124 -0.0425 0.0006 -0.0182 0.0127 -0.0034 0.8546 -0.0440 -0.0056 -0.0248 -0.0160 0.0038 -0.0077 -0.0010 0.0130 0.0368 0.0204 ( 50.00%) 0.7071* N 4 s( 26.43%)p 2.78( 73.37%)d 0.01( 0.20%) -0.0001 -0.5124 -0.0425 0.0006 0.0182 -0.0127 0.0034 -0.8546 0.0440 0.0056 -0.0248 -0.0160 0.0038 -0.0077 0.0010 -0.0130 0.0368 0.0204 4. (1.99457) BD ( 1) N 4 - H 5 ( 66.56%) 0.8159* N 4 s( 25.04%)p 2.99( 74.82%)d 0.01( 0.15%) 0.0000 0.5001 -0.0179 -0.0004 0.7921 -0.0082 0.0002 -0.2740 0.0180 -0.0003 -0.2123 0.0134 -0.0035 -0.0124 -0.0015 -0.0021 0.0315 -0.0177 ( 33.44%) 0.5782* H 5 s( 99.89%)p 0.00( 0.11%) 0.9995 -0.0021 0.0010 -0.0292 0.0084 0.0131 5. (1.99644) BD ( 1) N 4 - H 6 ( 65.77%) 0.8110* N 4 s( 24.95%)p 3.00( 74.91%)d 0.01( 0.14%) 0.0000 0.4992 -0.0179 -0.0005 -0.2202 0.0142 -0.0032 -0.3233 0.0223 -0.0004 0.7715 -0.0062 0.0001 -0.0006 -0.0035 -0.0156 0.0003 0.0345 ( 34.23%) 0.5850* H 6 s( 99.89%)p 0.00( 0.11%) 0.9995 -0.0034 0.0010 0.0104 0.0144 -0.0275 6. (1.99961) CR ( 1) N 1 s(100.00%) 1.0000 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 0.0000 0.0000 0.0000 0.0000 7. (1.99961) CR ( 1) N 4 s(100.00%) 1.0000 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 0.0000 0.0000 0.0000 0.0000 8. (1.97946) LP ( 1) N 1 s( 23.79%)p 3.20( 76.18%)d 0.00( 0.04%) 0.0000 0.4877 0.0019 0.0010 0.5667 0.0314 0.0005 0.2867 0.0063 0.0012 -0.5969 -0.0318 -0.0012 -0.0065 0.0156 0.0072 -0.0044 -0.0037 9. (1.97946) LP ( 1) N 4 s( 23.79%)p 3.20( 76.18%)d 0.00( 0.04%) 0.0000 0.4877 0.0019 0.0010 -0.5667 -0.0314 -0.0005 -0.2867 -0.0063 -0.0012 -0.5969 -0.0318 -0.0012 -0.0065 -0.0156 -0.0072 -0.0044 -0.0037 10. (0.00191) RY*( 1) N 1 s( 0.00%)p 1.00( 86.36%)d 0.16( 13.64%) 0.0000 -0.0019 0.0022 0.0013 -0.0254 0.3338 -0.0734 -0.0205 -0.0362 -0.0485 0.0223 -0.8600 0.0435 0.0505 0.0149 -0.3634 0.0364 0.0145 11. (0.00119) RY*( 2) N 1 s( 6.79%)p 6.93( 47.00%)d 6.81( 46.22%) 0.0000 0.0028 0.2602 0.0116 0.0129 -0.6466 -0.0303 0.0060 -0.1031 -0.1055 -0.0101 -0.1341 -0.1048 -0.5471 -0.0369 -0.3131 0.2493 -0.0360 12. (0.00030) RY*( 3) N 1 s( 7.20%)p 6.61( 47.59%)d 6.28( 45.21%) 0.0000 -0.0026 0.2669 -0.0283 -0.0193 -0.4246 0.1220 0.0049 -0.0420 0.2509 -0.0135 -0.4235 0.1900 0.2676 -0.0473 0.6103 -0.0759 -0.0033 13. (0.00009) RY*( 4) N 1 s( 16.15%)p 4.81( 77.66%)d 0.38( 6.19%) 14. (0.00000) RY*( 5) N 1 s( 99.91%)p 0.00( 0.03%)d 0.00( 0.07%) 15. (0.00000) RY*( 6) N 1 s( 0.06%)p99.99( 92.17%)d99.99( 7.77%) 16. (0.00000) RY*( 7) N 1 s( 69.21%)p 0.43( 29.98%)d 0.01( 0.82%) 17. (0.00000) RY*( 8) N 1 s( 0.03%)p99.99( 96.61%)d99.99( 3.36%) 18. (0.00000) RY*( 9) N 1 s( 0.21%)p77.76( 16.24%)d99.99( 83.55%) 19. (0.00000) RY*(10) N 1 s( 0.05%)p 5.34( 0.29%)d99.99( 99.66%) 20. (0.00000) RY*(11) N 1 s( 0.09%)p99.99( 98.04%)d19.96( 1.86%) 21. (0.00000) RY*(12) N 1 s( 0.08%)p88.60( 6.96%)d99.99( 92.96%) 22. (0.00000) RY*(13) N 1 s( 0.02%)p85.26( 1.81%)d99.99( 98.16%) 23. (0.00169) RY*( 1) H 2 s( 83.67%)p 0.20( 16.33%) 0.0082 0.9135 0.0465 -0.2968 0.0622 0.2671 24. (0.00076) RY*( 2) H 2 s( 28.12%)p 2.56( 71.88%) 0.0045 -0.3350 0.4111 -0.5080 -0.3385 0.5884 25. (0.00024) RY*( 3) H 2 s( 39.12%)p 1.56( 60.88%) -0.0073 0.2234 0.5842 0.5090 -0.5671 -0.1677 26. (0.00006) RY*( 4) H 2 s( 42.83%)p 1.33( 57.17%) 27. (0.00001) RY*( 5) H 2 s( 6.37%)p14.71( 93.63%) 28. (0.00167) RY*( 1) H 3 s( 78.15%)p 0.28( 21.85%) 0.0057 0.8823 0.0549 -0.2839 0.0498 0.3680 29. (0.00067) RY*( 2) H 3 s( 37.10%)p 1.70( 62.90%) 0.0078 -0.3767 0.4785 -0.5921 -0.3215 0.4184 30. (0.00022) RY*( 3) H 3 s( 63.14%)p 0.58( 36.86%) -0.0017 0.2506 0.7541 0.2149 -0.2380 -0.5155 31. (0.00005) RY*( 4) H 3 s( 19.10%)p 4.24( 80.90%) 32. (0.00002) RY*( 5) H 3 s( 2.62%)p37.22( 97.38%) 33. (0.00191) RY*( 1) N 4 s( 0.00%)p 1.00( 86.36%)d 0.16( 13.64%) 0.0000 -0.0019 0.0022 0.0013 0.0254 -0.3338 0.0734 0.0205 0.0362 0.0485 0.0223 -0.8600 0.0435 0.0505 -0.0149 0.3634 0.0364 0.0145 34. (0.00119) RY*( 2) N 4 s( 6.79%)p 6.93( 47.00%)d 6.81( 46.22%) 0.0000 0.0028 0.2602 0.0116 -0.0129 0.6466 0.0303 -0.0060 0.1031 0.1055 -0.0101 -0.1341 -0.1048 -0.5471 0.0369 0.3131 0.2493 -0.0360 35. (0.00030) RY*( 3) N 4 s( 7.20%)p 6.61( 47.59%)d 6.28( 45.21%) 0.0000 -0.0026 0.2669 -0.0283 0.0193 0.4246 -0.1220 -0.0049 0.0420 -0.2509 -0.0135 -0.4235 0.1900 0.2676 0.0473 -0.6103 -0.0759 -0.0033 36. (0.00009) RY*( 4) N 4 s( 16.15%)p 4.81( 77.66%)d 0.38( 6.19%) 37. (0.00000) RY*( 5) N 4 s( 99.91%)p 0.00( 0.03%)d 0.00( 0.07%) 38. (0.00000) RY*( 6) N 4 s( 0.06%)p99.99( 92.17%)d99.99( 7.77%) 39. (0.00000) RY*( 7) N 4 s( 69.21%)p 0.43( 29.98%)d 0.01( 0.82%) 40. (0.00000) RY*( 8) N 4 s( 0.03%)p99.99( 96.61%)d99.99( 3.36%) 41. (0.00000) RY*( 9) N 4 s( 0.21%)p77.76( 16.24%)d99.99( 83.55%) 42. (0.00000) RY*(10) N 4 s( 0.05%)p 5.34( 0.29%)d99.99( 99.66%) 43. (0.00000) RY*(11) N 4 s( 0.09%)p99.99( 98.04%)d19.96( 1.86%) 44. (0.00000) RY*(12) N 4 s( 0.08%)p88.60( 6.96%)d99.99( 92.96%) 45. (0.00000) RY*(13) N 4 s( 0.02%)p85.26( 1.81%)d99.99( 98.16%) 46. (0.00167) RY*( 1) H 5 s( 78.15%)p 0.28( 21.85%) 0.0057 0.8823 0.0549 0.2839 -0.0498 0.3680 47. (0.00067) RY*( 2) H 5 s( 37.10%)p 1.70( 62.90%) 0.0078 -0.3767 0.4785 0.5921 0.3215 0.4184 48. (0.00022) RY*( 3) H 5 s( 63.14%)p 0.58( 36.86%) -0.0017 0.2506 0.7541 -0.2149 0.2380 -0.5155 49. (0.00005) RY*( 4) H 5 s( 19.10%)p 4.24( 80.90%) 50. (0.00002) RY*( 5) H 5 s( 2.62%)p37.22( 97.38%) 51. (0.00169) RY*( 1) H 6 s( 83.67%)p 0.20( 16.33%) 0.0082 0.9135 0.0465 0.2968 -0.0622 0.2671 52. (0.00076) RY*( 2) H 6 s( 28.12%)p 2.56( 71.88%) 0.0045 -0.3350 0.4111 0.5080 0.3385 0.5884 53. (0.00024) RY*( 3) H 6 s( 39.12%)p 1.56( 60.88%) -0.0073 0.2234 0.5842 -0.5090 0.5671 -0.1677 54. (0.00006) RY*( 4) H 6 s( 42.83%)p 1.33( 57.17%) 55. (0.00001) RY*( 5) H 6 s( 6.37%)p14.71( 93.63%) 56. (0.01240) BD*( 1) N 1 - H 2 ( 34.23%) 0.5850* N 1 s( 24.95%)p 3.00( 74.91%)d 0.01( 0.14%) 0.0000 -0.4992 0.0179 0.0005 -0.2202 0.0142 -0.0032 -0.3233 0.0223 -0.0004 -0.7715 0.0062 -0.0001 0.0006 -0.0035 -0.0156 -0.0003 -0.0345 ( 65.77%) -0.8110* H 2 s( 99.89%)p 0.00( 0.11%) -0.9995 0.0034 -0.0010 0.0104 0.0144 0.0275 57. (0.00988) BD*( 1) N 1 - H 3 ( 33.44%) 0.5782* N 1 s( 25.04%)p 2.99( 74.82%)d 0.01( 0.15%) 0.0000 -0.5001 0.0179 0.0004 0.7921 -0.0082 0.0002 -0.2740 0.0180 -0.0003 0.2123 -0.0134 0.0035 0.0124 -0.0015 -0.0021 -0.0315 0.0177 ( 66.56%) -0.8159* H 3 s( 99.89%)p 0.00( 0.11%) -0.9995 0.0021 -0.0010 -0.0292 0.0084 -0.0131 58. (0.00201) BD*( 1) N 1 - N 4 ( 50.00%) 0.7071* N 1 s( 26.43%)p 2.78( 73.37%)d 0.01( 0.20%) -0.0001 -0.5124 -0.0425 0.0006 -0.0182 0.0127 -0.0034 0.8546 -0.0440 -0.0056 -0.0248 -0.0160 0.0038 -0.0077 -0.0010 0.0130 0.0368 0.0204 ( 50.00%) -0.7071* N 4 s( 26.43%)p 2.78( 73.37%)d 0.01( 0.20%) -0.0001 -0.5124 -0.0425 0.0006 0.0182 -0.0127 0.0034 -0.8546 0.0440 0.0056 -0.0248 -0.0160 0.0038 -0.0077 0.0010 -0.0130 0.0368 0.0204 59. (0.00988) BD*( 1) N 4 - H 5 ( 33.44%) 0.5782* N 4 s( 25.04%)p 2.99( 74.82%)d 0.01( 0.15%) 0.0000 -0.5001 0.0179 0.0004 -0.7921 0.0082 -0.0002 0.2740 -0.0180 0.0003 0.2123 -0.0134 0.0035 0.0124 0.0015 0.0021 -0.0315 0.0177 ( 66.56%) -0.8159* H 5 s( 99.89%)p 0.00( 0.11%) -0.9995 0.0021 -0.0010 0.0292 -0.0084 -0.0131 60. (0.01240) BD*( 1) N 4 - H 6 ( 34.23%) 0.5850* N 4 s( 24.95%)p 3.00( 74.91%)d 0.01( 0.14%) 0.0000 -0.4992 0.0179 0.0005 0.2202 -0.0142 0.0032 0.3233 -0.0223 0.0004 -0.7715 0.0062 -0.0001 0.0006 0.0035 0.0156 -0.0003 -0.0345 ( 65.77%) -0.8110* H 6 s( 99.89%)p 0.00( 0.11%) -0.9995 0.0034 -0.0010 -0.0104 -0.0144 0.0275 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 25.3 59.1 25.6 55.2 1.7 -- -- -- 2. BD ( 1) N 1 - H 3 102.4 162.9 103.8 161.9 1.7 -- -- -- 3. BD ( 1) N 1 - N 4 90.0 270.0 87.4 270.6 2.7 87.4 90.6 2.7 4. BD ( 1) N 4 - H 5 102.4 342.9 103.8 341.9 1.7 -- -- -- 5. BD ( 1) N 4 - H 6 25.3 239.1 25.6 235.2 1.7 -- -- -- 8. LP ( 1) N 1 -- -- 133.4 26.2 -- -- -- -- 9. LP ( 1) N 4 -- -- 133.4 206.2 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - H 2 / 33. RY*( 1) N 4 1.47 1.92 0.048 1. BD ( 1) N 1 - H 2 / 58. BD*( 1) N 1 - N 4 1.04 1.43 0.034 1. BD ( 1) N 1 - H 2 / 60. BD*( 1) N 4 - H 6 0.61 1.51 0.027 2. BD ( 1) N 1 - H 3 / 34. RY*( 2) N 4 0.59 2.65 0.035 2. BD ( 1) N 1 - H 3 / 59. BD*( 1) N 4 - H 5 2.20 1.52 0.052 4. BD ( 1) N 4 - H 5 / 11. RY*( 2) N 1 0.59 2.65 0.035 4. BD ( 1) N 4 - H 5 / 57. BD*( 1) N 1 - H 3 2.20 1.52 0.052 5. BD ( 1) N 4 - H 6 / 10. RY*( 1) N 1 1.47 1.92 0.048 5. BD ( 1) N 4 - H 6 / 56. BD*( 1) N 1 - H 2 0.61 1.51 0.027 5. BD ( 1) N 4 - H 6 / 58. BD*( 1) N 1 - N 4 1.04 1.43 0.034 6. CR ( 1) N 1 / 36. RY*( 4) N 4 0.94 16.53 0.112 6. CR ( 1) N 1 / 58. BD*( 1) N 1 - N 4 0.86 16.00 0.105 7. CR ( 1) N 4 / 13. RY*( 4) N 1 0.94 16.53 0.112 7. CR ( 1) N 4 / 58. BD*( 1) N 1 - N 4 0.86 16.00 0.105 8. LP ( 1) N 1 / 23. RY*( 1) H 2 1.09 1.22 0.033 8. LP ( 1) N 1 / 24. RY*( 2) H 2 0.93 2.46 0.043 8. LP ( 1) N 1 / 28. RY*( 1) H 3 1.05 1.31 0.033 8. LP ( 1) N 1 / 29. RY*( 2) H 3 0.90 2.56 0.043 8. LP ( 1) N 1 / 34. RY*( 2) N 4 0.95 2.34 0.042 8. LP ( 1) N 1 / 59. BD*( 1) N 4 - H 5 3.43 1.21 0.058 8. LP ( 1) N 1 / 60. BD*( 1) N 4 - H 6 6.29 1.20 0.078 9. LP ( 1) N 4 / 11. RY*( 2) N 1 0.95 2.34 0.042 9. LP ( 1) N 4 / 46. RY*( 1) H 5 1.05 1.31 0.033 9. LP ( 1) N 4 / 47. RY*( 2) H 5 0.90 2.56 0.043 9. LP ( 1) N 4 / 51. RY*( 1) H 6 1.09 1.22 0.033 9. LP ( 1) N 4 / 52. RY*( 2) H 6 0.93 2.46 0.043 9. LP ( 1) N 4 / 56. BD*( 1) N 1 - H 2 6.29 1.20 0.078 9. LP ( 1) N 4 / 57. BD*( 1) N 1 - H 3 3.43 1.21 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N2) 1. BD ( 1) N 1 - H 2 1.99644 -0.82221 33(v),58(g),60(v) 2. BD ( 1) N 1 - H 3 1.99457 -0.81636 59(v),34(v) 3. BD ( 1) N 1 - N 4 1.99548 -0.98964 4. BD ( 1) N 4 - H 5 1.99457 -0.81636 57(v),11(v) 5. BD ( 1) N 4 - H 6 1.99644 -0.82221 10(v),58(g),56(v) 6. CR ( 1) N 1 1.99961 -15.39606 36(v),58(g) 7. CR ( 1) N 4 1.99961 -15.39606 13(v),58(g) 8. LP ( 1) N 1 1.97946 -0.50991 60(v),59(v),23(v),28(v) 34(v),24(v),29(v) 9. LP ( 1) N 4 1.97946 -0.50991 56(v),57(v),51(v),46(v) 11(v),52(v),47(v) 10. RY*( 1) N 1 0.00191 1.10163 11. RY*( 2) N 1 0.00119 1.83184 12. RY*( 3) N 1 0.00030 2.21627 13. RY*( 4) N 1 0.00009 1.13432 14. RY*( 5) N 1 0.00000 36.64370 15. RY*( 6) N 1 0.00000 4.37196 16. RY*( 7) N 1 0.00000 1.15531 17. RY*( 8) N 1 0.00000 4.48503 18. RY*( 9) N 1 0.00000 2.40882 19. RY*( 10) N 1 0.00000 2.70785 20. RY*( 11) N 1 0.00000 4.54329 21. RY*( 12) N 1 0.00000 2.91320 22. RY*( 13) N 1 0.00000 3.04447 23. RY*( 1) H 2 0.00169 0.70971 24. RY*( 2) H 2 0.00076 1.95451 25. RY*( 3) H 2 0.00024 2.00897 26. RY*( 4) H 2 0.00006 2.20057 27. RY*( 5) H 2 0.00001 2.73179 28. RY*( 1) H 3 0.00167 0.80362 29. RY*( 2) H 3 0.00067 2.04794 30. RY*( 3) H 3 0.00022 2.03108 31. RY*( 4) H 3 0.00005 2.06597 32. RY*( 5) H 3 0.00002 2.69413 33. RY*( 1) N 4 0.00191 1.10163 34. RY*( 2) N 4 0.00119 1.83184 35. RY*( 3) N 4 0.00030 2.21627 36. RY*( 4) N 4 0.00009 1.13432 37. RY*( 5) N 4 0.00000 36.64370 38. RY*( 6) N 4 0.00000 4.37196 39. RY*( 7) N 4 0.00000 1.15531 40. RY*( 8) N 4 0.00000 4.48503 41. RY*( 9) N 4 0.00000 2.40882 42. RY*( 10) N 4 0.00000 2.70785 43. RY*( 11) N 4 0.00000 4.54329 44. RY*( 12) N 4 0.00000 2.91320 45. RY*( 13) N 4 0.00000 3.04447 46. RY*( 1) H 5 0.00167 0.80362 47. RY*( 2) H 5 0.00067 2.04794 48. RY*( 3) H 5 0.00022 2.03108 49. RY*( 4) H 5 0.00005 2.06597 50. RY*( 5) H 5 0.00002 2.69413 51. RY*( 1) H 6 0.00169 0.70971 52. RY*( 2) H 6 0.00076 1.95451 53. RY*( 3) H 6 0.00024 2.00897 54. RY*( 4) H 6 0.00006 2.20057 55. RY*( 5) H 6 0.00001 2.73179 56. BD*( 1) N 1 - H 2 0.01240 0.68544 57. BD*( 1) N 1 - H 3 0.00988 0.70154 58. BD*( 1) N 1 - N 4 0.00201 0.60387 59. BD*( 1) N 4 - H 5 0.00988 0.70154 60. BD*( 1) N 4 - H 6 0.01240 0.68544 ------------------------------- Total Lewis 17.93565 ( 99.6425%) Valence non-Lewis 0.04657 ( 0.2587%) Rydberg non-Lewis 0.01778 ( 0.0988%) ------------------------------- Total unit 1 18.00000 (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 --- -3.6881 -1.2875 0.0011 0.0011 0.0016 2.0775 Low frequencies --- 437.7833 892.3524 1058.6177 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 A A B Frequencies -- 437.7833 892.3524 1058.6177 Red. masses -- 1.0504 1.9197 1.1635 Frc consts -- 0.1186 0.9007 0.7683 IR Inten -- 42.8372 68.2293 140.6087 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.01 0.02 0.06 0.17 -0.05 -0.04 -0.04 0.05 2 1 -0.47 -0.03 0.15 -0.31 -0.31 0.26 0.33 0.15 -0.14 3 1 0.15 0.03 -0.48 -0.17 -0.14 0.40 0.22 0.45 -0.30 4 7 -0.03 -0.01 0.02 -0.06 -0.17 -0.05 -0.04 -0.04 -0.05 5 1 -0.15 -0.03 -0.48 0.17 0.14 0.40 0.22 0.45 0.30 6 1 0.47 0.03 0.15 0.31 0.31 0.26 0.33 0.15 0.14 4 5 6 A B A Frequencies -- 1158.6555 1329.0161 1364.4967 Red. masses -- 1.8818 1.1884 1.2422 Frc consts -- 1.4885 1.2368 1.3627 IR Inten -- 11.8652 8.0466 6.8205 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.18 0.03 0.00 0.00 0.08 0.09 -0.04 0.00 2 1 0.18 0.58 -0.19 0.08 0.49 -0.14 -0.16 0.41 -0.09 3 1 0.03 0.13 -0.22 -0.07 -0.45 -0.12 -0.09 -0.52 0.11 4 7 0.02 -0.18 0.03 0.00 0.00 -0.08 -0.09 0.04 0.00 5 1 -0.03 -0.13 -0.22 -0.07 -0.45 0.12 0.09 0.52 0.11 6 1 -0.18 -0.58 -0.19 0.08 0.49 0.14 0.16 -0.41 -0.09 7 8 9 B A B Frequencies -- 1680.4640 1702.2845 3513.8506 Red. masses -- 1.0872 1.0501 1.0521 Frc consts -- 1.8090 1.7928 7.6541 IR Inten -- 15.3989 13.4623 12.8014 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.05 0.00 0.00 0.03 0.02 -0.01 0.02 0.03 2 1 -0.36 0.40 -0.05 0.34 -0.28 0.04 -0.17 -0.23 -0.58 3 1 0.03 0.30 0.35 -0.04 -0.44 -0.33 0.26 -0.08 0.09 4 7 0.02 -0.05 0.00 0.00 -0.03 0.02 -0.01 0.02 -0.03 5 1 0.03 0.30 -0.35 0.04 0.44 -0.33 0.26 -0.08 -0.09 6 1 -0.36 0.40 0.05 -0.34 0.28 0.04 -0.17 -0.23 0.58 10 11 12 A A B Frequencies -- 3521.6563 3633.6481 3638.5269 Red. masses -- 1.0512 1.0936 1.0908 Frc consts -- 7.6814 8.5077 8.5083 IR Inten -- 1.8027 0.0072 1.5293 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.02 -0.03 -0.05 0.00 -0.03 0.05 -0.01 0.03 2 1 0.16 0.21 0.54 0.07 0.12 0.33 -0.05 -0.09 -0.26 3 1 -0.33 0.10 -0.11 0.57 -0.17 0.13 -0.60 0.18 -0.15 4 7 -0.01 0.02 -0.03 0.05 0.00 -0.03 0.05 -0.01 -0.03 5 1 0.33 -0.10 -0.11 -0.57 0.17 0.13 -0.60 0.18 0.15 6 1 -0.16 -0.21 0.54 -0.07 -0.12 0.33 -0.05 -0.09 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 32.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.54743 73.80346 73.96931 X -0.08359 0.99650 0.00000 Y 0.99650 0.08359 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 6.90291 1.17357 1.17094 Rotational constants (GHZ): 143.83356 24.45334 24.39851 Zero-point vibrational energy 143141.3 (Joules/Mol) 34.21158 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 629.87 1283.89 1523.11 1667.04 1912.16 (Kelvin) 1963.20 2417.81 2449.20 5055.64 5066.87 5228.00 5235.02 Zero-point correction= 0.054520 (Hartree/Particle) Thermal correction to Energy= 0.057754 Thermal correction to Enthalpy= 0.058698 Thermal correction to Gibbs Free Energy= 0.032580 Sum of electronic and zero-point Energies= -111.529269 Sum of electronic and thermal Energies= -111.526034 Sum of electronic and thermal Enthalpies= -111.525090 Sum of electronic and thermal Free Energies= -111.551208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 36.241 8.740 54.970 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.325 Rotational 0.889 2.981 17.489 Vibrational 34.464 2.779 1.156 Vibration 1 0.798 1.388 0.834 Q Log10(Q) Ln(Q) Total Bot 0.103288D-14 -14.985949 -34.506423 Total V=0 0.123392D+11 10.091287 23.236046 Vib (Bot) 0.978252D-25 -25.009549 -57.586615 Vib (Bot) 1 0.395574D+00 -0.402772 -0.927417 Vib (V=0) 0.116866D+01 0.067687 0.155855 Vib (V=0) 1 0.113756D+01 0.055973 0.128883 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712758D+07 6.852942 15.779482 Rotational 0.148135D+04 3.170658 7.300710 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000006943 0.000003733 -0.000000461 2 1 0.000001121 -0.000003077 0.000001424 3 1 0.000000796 0.000002399 -0.000000963 4 7 0.000006943 -0.000003733 -0.000000461 5 1 -0.000000796 -0.000002399 -0.000000963 6 1 -0.000001121 0.000003077 0.000001424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006943 RMS 0.000003026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X2 Y2 X1 0.52785 Y1 -0.11836 0.46416 Z1 0.19288 0.10132 0.48617 X2 -0.05501 -0.00320 -0.06569 0.06375 Y2 -0.01378 -0.08793 -0.09758 0.01922 0.11348 Z2 -0.11492 -0.13359 -0.36825 0.10007 0.12636 X3 -0.40188 0.11541 -0.11656 -0.00970 0.00130 Y3 0.07767 -0.06858 0.00674 -0.01344 0.00527 Z3 -0.06738 0.00155 -0.04997 -0.03820 0.00988 X4 -0.07533 0.01908 -0.00140 0.00032 -0.00527 Y4 0.01908 -0.25010 -0.04193 -0.00554 -0.03160 Z4 0.00140 0.04193 -0.07591 0.00235 -0.03582 X5 0.00404 -0.00738 -0.00688 0.00039 -0.00185 Y5 0.04067 -0.02595 -0.00437 0.00258 -0.00218 Z5 -0.00414 -0.00230 0.00073 0.00235 -0.00114 X6 0.00032 -0.00554 -0.00235 0.00025 0.00038 Y6 -0.00527 -0.03160 0.03582 0.00038 0.00296 Z6 -0.00783 -0.00891 0.00723 -0.00089 -0.00170 Z2 X3 Y3 Z3 X4 Z2 0.36997 X3 0.00698 0.40503 Y3 -0.00177 -0.10836 0.10002 Z3 -0.01199 0.10283 -0.01291 0.06169 X4 0.00783 0.00404 0.04067 0.00414 0.52785 Y4 0.00891 -0.00738 -0.02595 0.00230 -0.11836 Z4 0.00723 0.00688 0.00437 0.00073 -0.19288 X5 -0.00084 0.00212 0.00088 0.00096 -0.40188 Y5 -0.00161 0.00088 -0.00858 -0.00195 0.07767 Z5 -0.00145 -0.00096 0.00195 0.00097 0.06738 X6 0.00089 0.00039 0.00258 -0.00235 -0.05501 Y6 0.00170 -0.00185 -0.00218 0.00114 -0.01378 Z6 0.00448 0.00084 0.00161 -0.00145 0.11492 Y4 Z4 X5 Y5 Z5 Y4 0.46416 Z4 -0.10132 0.48617 X5 0.11541 0.11656 0.40503 Y5 -0.06858 -0.00674 -0.10836 0.10002 Z5 -0.00155 -0.04997 -0.10283 0.01291 0.06169 X6 -0.00320 0.06569 -0.00970 -0.01344 0.03820 Y6 -0.08793 0.09758 0.00130 0.00527 -0.00988 Z6 0.13359 -0.36825 -0.00698 0.00177 -0.01199 X6 Y6 Z6 X6 0.06375 Y6 0.01922 0.11348 Z6 -0.10007 -0.12636 0.36997 ITU= 0 Eigenvalues --- 0.00836 0.05148 0.06416 0.11191 0.14654 Eigenvalues --- 0.14714 0.18628 0.40146 0.66974 0.90583 Eigenvalues --- 0.93223 0.97619 Angle between quadratic step and forces= 58.96 degrees. ClnCor: largest displacement from symmetrization is 5.22D-13 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.69D-21 for atom 4. TrRot= 0.000000 0.000000 0.000001 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 Y1 1.35403 0.00000 0.00000 0.00000 0.00000 1.35403 Z1 -0.14746 0.00000 0.00000 0.00000 0.00000 -0.14746 X2 0.42123 0.00000 0.00000 -0.00002 -0.00003 0.42120 Y2 2.05814 0.00000 0.00000 -0.00005 -0.00005 2.05809 Z2 1.58885 0.00000 0.00000 0.00003 0.00003 1.58888 X3 -1.78565 0.00000 0.00000 0.00001 0.00000 -1.78564 Y3 1.90310 0.00000 0.00000 0.00003 0.00003 1.90313 Z3 -0.55659 0.00000 0.00000 -0.00003 -0.00003 -0.55663 X4 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 Y4 -1.35403 0.00000 0.00000 0.00000 0.00000 -1.35403 Z4 -0.14746 0.00000 0.00000 0.00000 0.00000 -0.14746 X5 1.78565 0.00000 0.00000 -0.00001 0.00000 1.78564 Y5 -1.90310 0.00000 0.00000 -0.00003 -0.00003 -1.90313 Z5 -0.55659 0.00000 0.00000 -0.00003 -0.00003 -0.55663 X6 -0.42123 0.00000 0.00000 0.00002 0.00003 -0.42120 Y6 -2.05814 0.00000 0.00000 0.00005 0.00005 -2.05809 Z6 1.58885 0.00000 0.00000 0.00003 0.00003 1.58888 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.525287D-10 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 6 15:11:36 2010.