1Entering Gaussian System, Link 0=/usr/apps/g92/g92 Initial command: /usr/apps/g92/l1.exe /disk2/tmp/g92-9458.int-inp -scrdir /disk2/tmp 1Entering Link 1 = /usr/apps/g92/l1.exe PID= 9460. Copyright (c) 1992, Gaussian, Inc. All Rights Reserved. This work is based on 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 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc., 4415 Fifth Avenue, Pittsburgh, PA 15213 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc., 4415 Fifth Avenue, Pittsburgh, PA 15213 Cite this work as: Gaussian 92, Revision C, M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1992. ************************************* Gaussian 92: SGI-G92RevC 18-Jul-1992 6-Jan-1993 ************************************* %Chk=/usr/people/gauss/chk/2dm --------------------------------------------------- #N UHF/3-21G guess=(read) freq pop=reg gfprint test --------------------------------------------------- 1/10=4,29=10000,30=1/1,3; 2/12=2/2; 3/5=5,11=2,24=1,25=20,30=1/1,2,3,11,20; 4/5=1,7=2/1; 5/5=1/2; 8/6=4,11=10/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=11/1,2,10; 10/6=1,9=1/2; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 6/18=1,28=1/1; 99//99; ---------------------------------------------------------------------- Diazomethan Radikalkation linear (UHF 3-21G State=2-A' HF=-146.6332442 S2=0.79 S2A=0.751) ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 C1 N1 C1 rn1 H1 C1 rh1 N1 a1 H2 C1 rh2 N1 a2 H1 180. 0 X1 N1 1. C1 90. H1 0. 0 N2 N1 rn2 X1 alpha C1 180. 0 Variables: rn1 1.35341 rn2 1.22272 rh1 1.0732 rh2 1.07918 a1 117.02867 a2 121.82024 alpha 148.61164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 0Berny optimization. 0Initialization pass. --------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ----------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! rn1 1.3534 calculate D2E/DX2 analytically ! ! rn2 1.2227 calculate D2E/DX2 analytically ! ! rh1 1.0732 calculate D2E/DX2 analytically ! ! rh2 1.0792 calculate D2E/DX2 analytically ! ! a1 117.0287 calculate D2E/DX2 analytically ! ! a2 121.8202 calculate D2E/DX2 analytically ! ! alpha 148.6116 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Initial trust radius is 3.000D-01. Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 N 1 1.353408( 1) 3 3 H 1 1.073203( 2) 2 117.029( 6) 4 4 H 1 1.079179( 3) 2 121.820( 7) 3 180.000( 10) 0 5 X 2 1.000000( 4) 1 90.000( 8) 3 0.000( 11) 0 6 5 N 2 1.222718( 5) 5 148.612( 9) 1 180.000( 12) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.353408 3 1 0.955987 0.000000 -0.487703 4 1 -0.916985 0.000000 -0.569004 5 -1 1.000000 0.000000 1.353408 6 7 -1.043781 0.000000 1.990243 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.353408 0.000000 3 H 1.073203 2.074512 0.000000 4 H 1.079179 2.129913 1.874737 0.000000 5 X 1.682769 1.000000 1.841636 2.714866 0.000000 6 N 2.247342 1.222718 3.184225 2.562386 2.140701 6 6 N 0.000000 Interatomic angles: N2-C1-H3=117.0287 N2-C1-H4=121.8202 H3-C1-H4=121.1511 C1-N2-X5= 90. C1-N2-N6=121.3884 X5-N2-N6=148.6116 STOICHIOMETRY CH2N2(1+,2) FRAMEWORK GROUP CS[SG(CH2N2)] DEG. OF FREEDOM 7 FULL POINT GROUP CS NOP 2 LARGEST ABELIAN SUBGROUP CS NOP 2 LARGEST CONCISE ABELIAN SUBGROUP C1 NOP 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.946615 -0.494983 0.000000 2 7 0.000000 0.472297 0.000000 3 1 1.970974 -0.174897 0.000000 4 1 0.689225 -1.543018 0.000000 5 7 -1.191413 0.197391 0.000000 ---------------------------------------------------------- Rotational constants (GHZ): 93.2920480 13.1572577 11.5310054 Isotopes: C-12,N-14,H-1,H-1,N-14 Standard basis: 3-21G (S, S=P, 6D, 7F) *********************************************************************************************************************************** * ATOMIC CENTER * ATOMIC ORBITAL * GAUSSIAN FUNCTIONS * *********************************************************************************************************************************** * * FUNCTION SHELL SCALE * * * ATOM X-COORD Y-COORD Z-COORD * NUMBER TYPE FACTOR * EXPONENT S-COEF P-COEF D-COEF F-COEF * *********************************************************************************************************************************** * C 1.78884 -0.93538 0.00000 * + 1 1S 1.00 + 0.172256D+030.617669D-010.000000D+000.000000D+000.000000D+00 * 0.259109D+020.358794D+000.000000D+000.000000D+000.000000D+00* * 0.553335D+010.700713D+000.000000D+000.000000D+000.000000D+00* * 2- 5 SPI 1.00 * + 0.366498D+01-.395897D+000.236460D+000.000000D+000.000000D+00 * 0.770545D+000.121584D+010.860619D+000.000000D+000.000000D+00* * 6- 9 SPO 1.00 * + 0.195857D+000.100000D+010.100000D+010.000000D+000.000000D+00 *---------------------------------------------------------------------------------------------------------------------------------* * N 0.00000 0.89251 0.00000 * + 10 1S 1.00 + 0.242766D+030.598657D-010.000000D+000.000000D+000.000000D+00 * 0.364851D+020.352955D+000.000000D+000.000000D+000.000000D+00* * 0.781449D+010.706513D+000.000000D+000.000000D+000.000000D+00* * 11- 14 SPI 1.00 * + 0.542522D+01-.413301D+000.237972D+000.000000D+000.000000D+00 * 0.114915D+010.122442D+010.858953D+000.000000D+000.000000D+00* * 15- 18 SPO 1.00 * + 0.283205D+000.100000D+010.100000D+010.000000D+000.000000D+00 *---------------------------------------------------------------------------------------------------------------------------------* * H 3.72460 -0.33051 0.00000 * + 19 1S 1.10 + 0.450180D+010.156285D+000.000000D+000.000000D+000.000000D+00 * 0.681444D+000.904691D+000.000000D+000.000000D+000.000000D+00* * 20 1S 1.10 * + 0.151398D+000.100000D+010.000000D+000.000000D+000.000000D+00 *---------------------------------------------------------------------------------------------------------------------------------* * H 1.30245 -2.91588 0.00000 * + 21 1S 1.10 + 0.450180D+010.156285D+000.000000D+000.000000D+000.000000D+00 * 0.681444D+000.904691D+000.000000D+000.000000D+000.000000D+00* * 22 1S 1.10 * + 0.151398D+000.100000D+010.000000D+000.000000D+000.000000D+00 *---------------------------------------------------------------------------------------------------------------------------------* * N -2.25144 0.37301 0.00000 * + 23 1S 1.00 + 0.242766D+030.598657D-010.000000D+000.000000D+000.000000D+00 * 0.364851D+020.352955D+000.000000D+000.000000D+000.000000D+00* * 0.781449D+010.706513D+000.000000D+000.000000D+000.000000D+00* * 24- 27 SPI 1.00 * + 0.542522D+01-.413301D+000.237972D+000.000000D+000.000000D+00 * 0.114915D+010.122442D+010.858953D+000.000000D+000.000000D+00* * 28- 31 SPO 1.00 * + 0.283205D+000.100000D+010.100000D+010.000000D+000.000000D+00 *********************************************************************************************************************************** THERE ARE 25 SYMMETRY ADAPTED BASIS FUNCTIONS OF A' SYMMETRY. THERE ARE 6 SYMMETRY ADAPTED BASIS FUNCTIONS OF A" SYMMETRY. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 31 basis functions 51 primitive gaussians 11 alpha electrons 10 beta electrons nuclear repulsion energy 59.8346475170 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.164D-02 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Out2e will use a cutoff of 1.00D-10 Standard cutoffs selected in Shell. 70077 integrals produced for a total of 70077. SHELL: FMTGEN WAS CALLED 5231 TIMES. Enter DskHGP, NBasis= 31. Generating unsorted Raff 2 combos Use symmetry via Dacre-Elder procedure. NGot= 2000000 Memory for HGP= 1858928 Memory for Sort= 0. Out2e will use a cutoff of 1.00D-10 0 integrals produced for a total of 70077. Initial guess read from the checkpoint file: /usr/people/gauss/chk/2dm.chk Guess basis functions will be translated to current atomic coordinates. INITIAL GUESS ORBITAL SYMMETRIES. ALPHA ORBITALS OCCUPIED (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') VIRTUAL (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') BETA ORBITALS OCCUPIED (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') VIRTUAL (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') of initial guess= 0.7900 Alpha deviation from unit magnitude is 3.89D-15 for orbital 31. Alpha deviation from orthogonality is 2.92D-15 for orbitals 31 17. Beta deviation from unit magnitude is 9.99D-16 for orbital 14. Beta deviation from orthogonality is 3.58D-15 for orbitals 31 30. Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Unsorted integral processing. Two-electron integral symmetry used by symmetrizing Fock matrices. Two-electron integrals will be kept in memory, NGetB= 280699. IEnd= 280699 IEndB= 280699 NGot= 2000000 MDV= 1981445 LenX= 1719301 SCF DONE: E(UHF) = -146.633244228 A.U. AFTER 1 CYCLES CONVG = 0.6648D-09 -V/T = 2.0028 S**2 = 0.7900 KE= 1.462242915893D+02 PE=-4.559283463456D+02 EE= 1.032361630112D+02 Annihilation of the first spin contaminant: S**2 BEFORE ANNIHILATION 0.7900, AFTER 0.7505 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 11 NBE= 10 NFC= 0 NFV= 0 NROrb= 31 NOA= 11 NOB= 10 NVA= 20 NVB= 21 Minotr: UHF wavefunction. Using unsorted AO integrals in the linear equations. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. MDV= 2000000 There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.60D-14 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Grad1E: Ngot = 2000000 Grad1E: In-core method used. RysSet: KIntrp= 586 KCalc= 0 KAssym= 984 Using generalized density number 0. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: can do 5 atoms at a time, so will make 1 passes doing MaxLOS=1. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. FoFDir used for L=0 through L=1. Minotr: UHF wavefunction. Using unsorted AO integrals in the linear equations. Solving linear equations simultaneously. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. MDV= 2000000 There are 18 degrees of freedom in the 1st order CPHF. 15 vectors were produced by pass 0. AX will form 15 AO Fock derivatives at one time. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 15 vectors were produced by pass 3. 15 vectors were produced by pass 4. 15 vectors were produced by pass 5. 15 vectors were produced by pass 6. 12 vectors were produced by pass 7. 4 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 8.49D-14 Conv= 1.00D-12. Inverted reduced A of dimension 121 with in-core refinement. Compute integral second derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 623 KCalc= 0 KAssym= 947 L702 exits ... SP integral derivatives will be done elsewhere. Compute integral second derivatives. Integral derivatives from FoFDir, PRISM(SPD) Scalar Rys(F). MinBra= 0 MaxBra= 2 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 2 MinLRy= 3. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Full mass-weighted force constant matrix: Low frequencies --- -19.1944 -14.7989 -0.0017 -0.0017 -0.0016 11.5102 Low frequencies --- 445.3434 721.9264 1133.0189 0Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 4 5 A' A" A' A' A" Frequencies --- 445.3432 721.9264 1133.0189 1229.6528 1532.6080 Reduced masses --- 4.3393 1.2579 4.8357 1.3888 1.4051 Force constants --- 0.5071 0.3863 3.6575 1.2373 1.9445 IR Intensities --- 10.6831 0.0000 161.1667 4.8885 10.0301 Raman Activities --- 0.8747 24.5856 35.2957 10.2963 59.3275 Depolarizations --- 0.7500 0.7500 0.2768 0.4550 0.7500 Coord Atom Element: 1 1 6 0.20460 0.00000 0.27142 0.13531 0.00000 2 1 6 0.03867 0.00000 -0.31311 0.07131 0.00000 3 1 6 0.00000 0.01694 0.00000 0.00000 -0.16960 1 2 7 -0.07192 0.00000 -0.09488 -0.01174 0.00000 2 2 7 -0.33767 0.00000 0.31558 -0.02893 0.00000 3 2 7 0.00000 0.10968 0.00000 0.00000 0.07492 1 3 1 0.06729 0.00000 0.23233 0.38391 0.00000 2 3 1 0.49582 0.00000 -0.08233 -0.67901 0.00000 3 3 1 0.00000 -0.92334 0.00000 0.00000 0.45548 1 4 1 0.69270 0.00000 0.65470 -0.54681 0.00000 2 4 1 -0.08222 0.00000 -0.43541 0.24418 0.00000 3 4 1 0.00000 0.35799 0.00000 0.00000 0.87036 1 5 7 -0.15811 0.00000 -0.20156 -0.09249 0.00000 2 5 7 0.27477 0.00000 -0.01000 -0.00089 0.00000 3 5 7 0.00000 -0.08350 0.00000 0.00000 -0.02501 6 7 8 9 A' A' A' A' Frequencies --- 1552.1636 1625.6518 3259.4303 3413.8756 Reduced masses --- 10.6112 1.1542 1.0563 1.1244 Force constants --- 15.0623 1.7971 6.6119 7.7212 IR Intensities --- 462.2872 3.6216 12.8002 54.6219 Raman Activities --- 98.6201 4.4933 59.5004 33.7555 Depolarizations --- 0.3025 0.5352 0.0976 0.5811 Coord Atom Element: 1 1 6 -0.16902 0.07947 -0.02934 -0.08178 2 1 6 0.10547 -0.06906 0.05938 -0.06259 3 1 6 0.00000 0.00000 0.00000 0.00000 1 2 7 0.64818 0.02638 0.00384 0.00065 2 2 7 0.01387 0.00576 -0.00225 -0.00027 3 2 7 0.00000 0.00000 0.00000 0.00000 1 3 1 -0.19208 -0.14527 0.50260 0.81323 2 3 1 0.07570 0.68044 0.15642 0.25794 3 3 1 0.00000 0.00000 0.00000 0.00000 1 4 1 0.46065 -0.69883 -0.20195 0.12976 2 4 1 -0.00800 0.12071 -0.82325 0.49465 3 4 1 0.00000 0.00000 0.00000 0.00000 1 5 7 -0.52267 -0.03374 -0.00033 0.00156 2 5 7 -0.10913 -0.00423 -0.00065 -0.00026 3 5 7 0.00000 0.00000 0.00000 0.00000 0Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 A' A" A' Frequencies -- 445.3432 721.9264 1133.0189 Red. masses -- 4.3393 1.2579 4.8357 Frc consts -- 0.5071 0.3863 3.6575 IR Inten -- 10.6831 0.0000 161.1667 Raman Activ -- 0.8747 24.5856 35.2957 Depolar -- 0.7500 0.7500 0.2768 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.04 0.00 0.00 0.00 0.02 0.27 -0.31 0.00 2 7 -0.07 -0.34 0.00 0.00 0.00 0.11 -0.09 0.32 0.00 3 1 0.07 0.50 0.00 0.00 0.00 -0.92 0.23 -0.08 0.00 4 1 0.69 -0.08 0.00 0.00 0.00 0.36 0.65 -0.44 0.00 5 7 -0.16 0.27 0.00 0.00 0.00 -0.08 -0.20 -0.01 0.00 4 5 6 A' A" A' Frequencies -- 1229.6528 1532.6080 1552.1636 Red. masses -- 1.3888 1.4051 10.6112 Frc consts -- 1.2373 1.9445 15.0623 IR Inten -- 4.8885 10.0301 462.2872 Raman Activ -- 10.2963 59.3275 98.6201 Depolar -- 0.4550 0.7500 0.3025 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 0.00 0.00 0.00 -0.17 -0.17 0.11 0.00 2 7 -0.01 -0.03 0.00 0.00 0.00 0.07 0.65 0.01 0.00 3 1 0.38 -0.68 0.00 0.00 0.00 0.46 -0.19 0.08 0.00 4 1 -0.55 0.24 0.00 0.00 0.00 0.87 0.46 -0.01 0.00 5 7 -0.09 0.00 0.00 0.00 0.00 -0.03 -0.52 -0.11 0.00 7 8 9 A' A' A' Frequencies -- 1625.6518 3259.4303 3413.8756 Red. masses -- 1.1542 1.0563 1.1244 Frc consts -- 1.7971 6.6119 7.7212 IR Inten -- 3.6216 12.8002 54.6219 Raman Activ -- 4.4933 59.5004 33.7555 Depolar -- 0.5352 0.0976 0.5811 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.07 0.00 -0.03 0.06 0.00 -0.08 -0.06 0.00 2 7 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.15 0.68 0.00 0.50 0.16 0.00 0.81 0.26 0.00 4 1 -0.70 0.12 0.00 -0.20 -0.82 0.00 0.13 0.49 0.00 5 7 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - THERMOCHEMISTRY - ------------------- TEMPERATURE 298.150 KELVIN. PRESSURE 1.00000 ATM. ATOM 1 HAS ATOMIC NUMBER 6 AND MASS 12.00000 ATOM 2 HAS ATOMIC NUMBER 7 AND MASS 14.00307 ATOM 3 HAS ATOMIC NUMBER 1 AND MASS 1.00783 ATOM 4 HAS ATOMIC NUMBER 1 AND MASS 1.00783 ATOM 5 HAS ATOMIC NUMBER 7 AND MASS 14.00307 Molecular mass: 42.02180 amu. Principle axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 19.34507 137.16697 156.51204 X -0.94462 0.32817 0.00000 Y 0.32817 0.94462 0.00000 Z 0.00000 0.00000 1.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) 4.47729 0.63145 0.55340 ROTATIONAL CONSTANTS (GHZ) 93.29205 13.15726 11.53101 ZERO-POINT VIBRATIONAL ENERGY 89203.6 (JOULES/MOL) 21.32017 (KCAL/MOL) 0.0339758 (HARTREE/PARTICLE) WARNING-- EXPLICIT CONSIDERATION OF 1 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 640.75 1038.69 1630.15 1769.19 2205.07 (KELVIN) 2233.20 2338.94 4689.57 4911.78 SUM OF THERMAL ENERGIES: 0.0372283 (HARTREE/PARTICLE) SUM OF HARTREE-FOCK AND THERMAL ENERGIES: -146.5960159 (HARTREE/PARTICLE) E CV S JOULES/MOL JOULES/MOL-KELVIN JOULES/MOL-KELVIN TOTAL 97742.846 36.556 252.618 ELECTRONIC 0.000 0.000 5.763 TRANSLATIONAL 3718.457 12.472 155.368 ROTATIONAL 3718.457 12.472 86.429 VIBRATIONAL 90305.931 11.612 5.057 VIBRATION 1 3366.867 5.737 3.389 E CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 23.361 8.737 60.377 ELECTRONIC 0.000 0.000 1.377 TRANSLATIONAL 0.889 2.981 37.134 ROTATIONAL 0.889 2.981 20.657 VIBRATIONAL 21.584 2.775 1.209 VIBRATION 1 0.805 1.371 0.810 Q LOG10(Q) LN(Q) TOTAL BOT 0.433593E-04 -4.362917 -10.209577 TOTAL V=0 0.183984E+12 11.264781 25.774529 VIB (BOT) 0.277554E-15 -15.556653 -35.820517 VIB (BOT) 1 0.386522E+00 -0.412826 -0.950567 VIB (V=0) 0.117773E+01 0.071045 0.163588 VIB (V=0) 1 0.113198E+01 0.053839 0.123968 ELECTRONIC 0.200000E+01 0.301030 0.693147 TRANSLATIONAL 0.107071E+08 7.029672 16.186419 ROTATIONAL 0.729513E+04 3.863033 8.894963 ***** AXES RESTORED TO ORIGINAL SET ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213768 0.000000000 -0.000181247 2 7 0.000297770 0.000000000 -0.000100694 3 1 0.000099612 0.000000000 -0.000062812 4 1 0.000155861 0.000000000 0.000078811 5 7 -0.000339475 0.000000000 0.000265942 ------------------------------------------------------------------- MAX 0.000339475 RMS 0.000164862 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.000165( 1) 3 H 1 0.000117( 2) 2 0.000022( 6) 4 H 1 -0.000174( 3) 2 0.000031( 7) 3 0.000000( 10) 0 X 2 0.000000( 4) 1 -0.000116( 8) 3 0.000000( 11) 0 5 N 2 0.000428( 5) 5 -0.000116( 9) 1 0.000000( 12) 0 ------------------------------------------------------------------------ MAX 0.000428307 RMS 0.000153605 FORCE CONSTANTS IN CARTESIAN COORDINATES (HARTREES/BOHR). 1 2 3 4 5 1 0.752891D+00 2 0.000000D+00 0.262563D+00 3 -0.513347D-01 0.000000D+00 0.672020D+00 4 -0.796219D-01 0.000000D+00 0.136876D-01 0.466617D+00 5 0.000000D+00 -0.129980D+00 0.000000D+00 0.000000D+00 0.106353D+00 6 -0.758389D-02 0.000000D+00 -0.313498D+00 -0.249864D+00 0.000000D+00 7 -0.334811D+00 0.000000D+00 0.136179D+00 0.126115D-01 0.000000D+00 8 0.000000D+00 -0.620570D-01 0.000000D+00 0.000000D+00 0.801510D-02 9 0.114762D+00 0.000000D+00 -0.126288D+00 0.307500D-01 0.000000D+00 10 -0.301149D+00 0.000000D+00 -0.135104D+00 0.722182D-02 0.000000D+00 11 0.000000D+00 -0.111795D+00 0.000000D+00 0.000000D+00 0.668351D-01 12 -0.121999D+00 0.000000D+00 -0.156067D+00 -0.272416D-01 0.000000D+00 13 -0.373095D-01 0.000000D+00 0.365714D-01 -0.406829D+00 0.000000D+00 14 0.000000D+00 0.412685D-01 0.000000D+00 0.000000D+00 -0.512238D-01 15 0.661550D-01 0.000000D+00 -0.761669D-01 0.232668D+00 0.000000D+00 6 7 8 9 10 6 0.517661D+00 7 -0.114306D-01 0.330321D+00 8 0.000000D+00 0.000000D+00 0.268997D-01 9 -0.186775D-01 -0.134678D+00 0.000000D+00 0.136275D+00 10 0.112202D-01 -0.883905D-02 0.000000D+00 -0.145877D-01 0.295878D+00 11 0.000000D+00 0.000000D+00 0.202071D-01 0.000000D+00 0.000000D+00 12 -0.164272D-01 0.118995D-01 0.000000D+00 0.142802D-01 0.141644D+00 13 0.257658D+00 0.717939D-03 0.000000D+00 0.375272D-02 0.688844D-02 14 0.000000D+00 0.000000D+00 0.693510D-02 0.000000D+00 0.000000D+00 15 -0.169058D+00 -0.197073D-02 0.000000D+00 -0.558947D-02 -0.317292D-02 11 12 13 14 15 11 0.507596D-01 12 0.000000D+00 0.154378D+00 13 0.000000D+00 -0.430302D-02 0.436532D+00 14 -0.260067D-01 0.000000D+00 0.000000D+00 0.290269D-01 15 0.000000D+00 0.383585D-02 -0.293679D+00 0.000000D+00 0.246979D+00 FORCE CONSTANTS IN INTERNAL COORDINATES (ATOMIC UNITS). 1 2 3 4 5 1 0.426523D+00 2 -0.909852D-03 0.399284D+00 3 -0.199016D-03 -0.110982D-02 0.383458D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.713335D-01 0.131850D-02 0.341063D-02 0.000000D+00 0.646260D+00 6 0.561905D-01 0.100772D-02 -0.993015D-02 0.000000D+00 0.125574D-01 7 0.304718D-01 -0.846094D-02 -0.104156D-02 0.000000D+00 -0.179271D-01 8 -0.110346D+00 -0.264842D-03 0.298498D-02 0.000000D+00 -0.115637D+00 9 -0.110346D+00 -0.264842D-03 0.298498D-02 0.000000D+00 -0.115637D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.277094D+00 7 0.100804D+00 0.277457D+00 8 -0.145448D-01 0.195310D-02 0.199863D+00 9 -0.145448D-01 0.195310D-02 0.199863D+00 0.199863D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.152150D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.888903D-01 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.542341D-01 11 12 11 0.113601D+00 12 -0.693110D-01 0.423590D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 0Berny optimization. Search for a local minimum. 0Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0Second derivative matrix not updated -- analytic derivatives used. 0The second derivative matrix: rn1 rn2 rh1 rh2 a1 rn1 0.42652 rn2 0.07133 0.64626 rh1 -0.00091 0.00132 0.39928 rh2 -0.00020 0.00341 -0.00111 0.38346 a1 0.05619 0.01256 0.00101 -0.00993 0.27709 a2 0.03047 -0.01793 -0.00846 -0.00104 0.10080 alpha -0.11035 -0.11564 -0.00026 0.00298 -0.01454 a2 alpha a2 0.27746 alpha 0.00195 0.19986 Eigenvalues --- 0.14067 0.17409 0.33760 0.38361 0.39961 Eigenvalues --- 0.46303 0.71133 Angle between quadratic step and forces= 19.23 degrees. 0Linear search not attempted -- first point. 0Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rn1 2.55757 0.00017 0.00000 0.00026 0.00026 2.55783 rn2 2.31060 0.00043 0.00000 0.00063 0.00063 2.31123 rh1 2.02806 0.00012 0.00000 0.00029 0.00029 2.02836 rh2 2.03935 -0.00017 0.00000 -0.00046 -0.00046 2.03889 a1 2.04254 0.00002 0.00000 -0.00008 -0.00008 2.04245 a2 2.12616 0.00003 0.00000 0.00016 0.00016 2.12633 alpha 2.59376 -0.00012 0.00000 -0.00007 -0.00007 2.59369 0 Item Value Threshold Converged? 0Maximum Force 0.000428 0.000450 YES RMS Force 0.000196 0.000300 YES Maximum Displacement 0.000629 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-2.194395D-07 0Optimization completed. -- Stationary point found. --------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ----------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! rn1 1.3534 -DE/DX = 0.000165 ! ! rn2 1.2227 -DE/DX = 0.000428 ! ! rh1 1.0732 -DE/DX = 0.000117 ! ! rh2 1.0792 -DE/DX = -0.000174 ! ! a1 117.0287 -DE/DX = 0.000022 ! ! a2 121.8202 -DE/DX = 0.000031 ! ! alpha 148.6116 -DE/DX = -0.000116 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** ORBITAL SYMMETRIES. ALPHA ORBITALS OCCUPIED (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') VIRTUAL (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') BETA ORBITALS OCCUPIED (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') VIRTUAL (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') THE ELECTRONIC STATE IS 2-A'. Alpha eigenvalues -- -15.94353 -15.87035 -11.65227 -1.74394 -1.38615 Alpha eigenvalues -- -1.12470 -1.03074 -0.96914 -0.88176 -0.85544 Alpha eigenvalues -- -0.69807 -0.32068 -0.09091 0.01841 0.06336 Alpha eigenvalues -- 0.12600 0.36375 0.61993 0.63505 0.69172 Alpha eigenvalues -- 0.80840 0.97297 1.04037 1.05446 1.10109 Alpha eigenvalues -- 1.18333 1.19198 1.30523 1.47929 1.94374 Alpha eigenvalues -- 2.41695 Beta eigenvalues -- -15.90967 -15.86725 -11.64911 -1.70110 -1.34592 Beta eigenvalues -- -1.09622 -0.99464 -0.89447 -0.84960 -0.76767 Beta eigenvalues -- -0.29531 -0.14499 -0.07041 0.02597 0.06863 Beta eigenvalues -- 0.13152 0.39703 0.63094 0.64326 0.70886 Beta eigenvalues -- 0.81807 0.97949 1.08428 1.10020 1.18004 Beta eigenvalues -- 1.18444 1.21747 1.31644 1.49004 1.98602 Beta eigenvalues -- 2.42342 Alpha Molecular Orbital Coefficients 1 2 3 4 5 (A') (A') (A') (A') (A') EIGENVALUES -- -15.94353 -15.87035 -11.65227 -1.74394 -1.38615 1 1 C 1S -0.00018 -0.00020 0.98664 -0.05506 0.17047 2 2S (I) -0.00144 -0.00129 0.09319 0.07400 -0.21408 3 2PX (I) 0.00144 -0.00115 -0.00075 -0.06243 0.06792 4 2PY (I) 0.00021 0.00103 0.00037 0.03966 -0.08938 5 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000 6 2S (O) 0.00414 0.02057 -0.05018 0.02200 -0.37526 7 2PX (O) -0.00579 -0.01263 -0.00191 0.04755 0.00235 8 2PY (O) 0.00234 0.00566 0.00190 -0.01762 0.01213 9 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 N 1S -0.00174 0.98588 0.00010 -0.17246 0.06522 11 2S (I) -0.00175 0.10053 -0.00001 0.16977 -0.05344 12 2PX (I) 0.00139 -0.00092 -0.00035 -0.11596 -0.23394 13 2PY (I) -0.00019 -0.00497 0.00018 -0.08226 0.09058 14 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000 15 2S (O) 0.01606 -0.06499 0.00370 0.44426 -0.28156 16 2PX (O) -0.01437 0.00435 0.00137 -0.01547 -0.09394 17 2PY (O) 0.00003 0.01609 0.00107 -0.10543 0.09219 18 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 H 1S (I) -0.00008 -0.00042 -0.00196 0.01245 -0.08975 20 1S (O) 0.00268 0.00191 0.01314 -0.02141 0.00210 21 4 H 1S (I) -0.00075 -0.00154 -0.00186 0.02082 -0.07943 22 1S (O) 0.00062 -0.00237 0.01304 0.00114 0.01904 23 5 N 1S 0.98511 0.00153 -0.00010 -0.15415 -0.12488 24 2S (I) 0.09521 -0.00179 -0.00128 0.18286 0.14077 25 2PX (I) 0.00453 -0.00030 -0.00057 0.16289 0.04759 26 2PY (I) 0.00072 -0.00035 0.00039 0.02621 0.05368 27 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000 28 2S (O) -0.04611 0.01884 0.00304 0.33307 0.41696 29 2PX (O) -0.01559 0.01090 0.00256 0.07018 0.07617 30 2PY (O) -0.00330 0.00090 -0.00169 0.01289 0.01966 31 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A') (A') (A') (A') (A") EIGENVALUES -- -1.12470 -1.03074 -0.96914 -0.88176 -0.85544 1 1 C 1S 0.11222 -0.01911 0.00319 0.00826 0.00000 2 2S (I) -0.12900 0.01848 0.00171 -0.00896 0.00000 3 2PX (I) -0.15486 0.30331 0.03304 0.24709 0.00000 4 2PY (I) 0.23366 0.12782 0.27118 0.09323 0.00000 5 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.13739 6 2S (O) -0.42576 0.11443 -0.04512 -0.03621 0.00000 7 2PX (O) -0.03519 0.22977 0.02091 0.20949 0.00000 8 2PY (O) 0.12729 0.14341 0.15365 0.09536 0.00000 9 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.12603 10 2 N 1S -0.11408 -0.03643 0.04627 0.01652 0.00000 11 2S (I) 0.10724 0.04695 -0.05126 -0.01808 0.00000 12 2PX (I) 0.09004 0.00771 0.21439 -0.20706 0.00000 13 2PY (I) 0.01167 0.24048 -0.09123 -0.13525 0.00000 14 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.35543 15 2S (O) 0.50086 0.10629 -0.21585 -0.03995 0.00000 16 2PX (O) 0.03558 -0.00693 0.17857 -0.19056 0.00000 17 2PY (O) -0.03980 0.20037 -0.07011 -0.15777 0.00000 18 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.39209 19 3 H 1S (I) -0.13159 0.18583 0.06200 0.16433 0.00000 20 1S (O) -0.04316 0.03897 0.03671 0.08032 0.00000 21 4 H 1S (I) -0.18361 -0.08644 -0.16012 -0.11121 0.00000 22 1S (O) -0.04573 -0.01954 -0.08274 -0.05013 0.00000 23 5 N 1S 0.09482 -0.00727 -0.10888 0.04888 0.00000 24 2S (I) -0.09953 0.00790 0.09836 -0.03995 0.00000 25 2PX (I) 0.08037 -0.05374 -0.25911 0.33457 0.00000 26 2PY (I) 0.03546 0.26334 -0.24487 -0.25345 0.00000 27 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.29564 28 2S (O) -0.40497 0.03500 0.52499 -0.28339 0.00000 29 2PX (O) -0.00158 -0.03640 -0.12345 0.22829 0.00000 30 2PY (O) 0.02626 0.20368 -0.18251 -0.24968 0.00000 31 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.28518 11 12 13 14 15 (A') (A") (A") (A') (A') EIGENVALUES -- -0.69807 -0.32068 -0.09091 0.01841 0.06336 1 1 C 1S 0.04112 0.00000 0.00000 -0.13204 0.01430 2 2S (I) -0.06971 0.00000 0.00000 0.09320 -0.02637 3 2PX (I) 0.10187 0.00000 0.00000 0.10456 -0.25175 4 2PY (I) -0.17243 0.00000 0.00000 -0.16907 -0.25533 5 2PZ (I) 0.00000 0.37688 -0.23467 0.00000 0.00000 6 2S (O) -0.12805 0.00000 0.00000 1.71744 -0.12462 7 2PX (O) 0.02158 0.00000 0.00000 0.46180 -1.09201 8 2PY (O) -0.07521 0.00000 0.00000 -0.62206 -0.87149 9 2PZ (O) 0.00000 0.54831 -0.49947 0.00000 0.00000 10 2 N 1S -0.07434 0.00000 0.00000 -0.01066 -0.01889 11 2S (I) 0.07196 0.00000 0.00000 -0.00728 0.00753 12 2PX (I) 0.08660 0.00000 0.00000 -0.02550 -0.03699 13 2PY (I) 0.37386 0.00000 0.00000 0.05001 0.05175 14 2PZ (I) 0.00000 0.05733 0.37911 0.00000 0.00000 15 2S (O) 0.33750 0.00000 0.00000 0.22463 0.16565 16 2PX (O) 0.12143 0.00000 0.00000 -0.03030 -0.07897 17 2PY (O) 0.42777 0.00000 0.00000 0.02392 0.18030 18 2PZ (O) 0.00000 0.04906 0.67183 0.00000 0.00000 19 3 H 1S (I) -0.03483 0.00000 0.00000 -0.08096 0.08171 20 1S (O) -0.00277 0.00000 0.00000 -1.15735 1.68106 21 4 H 1S (I) 0.08555 0.00000 0.00000 -0.08650 -0.06354 22 1S (O) 0.13742 0.00000 0.00000 -1.47130 -1.33364 23 5 N 1S 0.00580 0.00000 0.00000 -0.00071 0.02764 24 2S (I) -0.02917 0.00000 0.00000 0.01019 -0.03526 25 2PX (I) -0.00301 0.00000 0.00000 -0.01393 -0.10671 26 2PY (I) -0.40370 0.00000 0.00000 -0.06503 -0.01652 27 2PZ (I) 0.00000 -0.31010 -0.30176 0.00000 0.00000 28 2S (O) 0.06161 0.00000 0.00000 -0.04273 -0.19761 29 2PX (O) 0.06039 0.00000 0.00000 -0.05157 -0.18101 30 2PY (O) -0.41762 0.00000 0.00000 -0.05736 -0.02995 31 2PZ (O) 0.00000 -0.40024 -0.50128 0.00000 0.00000 16 (A') EIGENVALUES -- 0.12600 1 1 C 1S 0.10096 2 2S (I) -0.02100 3 2PX (I) 0.09962 4 2PY (I) -0.12705 5 2PZ (I) 0.00000 6 2S (O) -1.42988 7 2PX (O) 1.15327 8 2PY (O) -1.10875 9 2PZ (O) 0.00000 10 2 N 1S -0.14814 11 2S (I) 0.04252 12 2PX (I) 0.10892 13 2PY (I) -0.23175 14 2PZ (I) 0.00000 15 2S (O) 1.96642 16 2PX (O) 0.49402 17 2PY (O) -0.87705 18 2PZ (O) 0.00000 19 3 H 1S (I) -0.01797 20 1S (O) 0.02649 21 4 H 1S (I) 0.00244 22 1S (O) -0.04420 23 5 N 1S 0.01665 24 2S (I) 0.00396 25 2PX (I) -0.13098 26 2PY (I) -0.00902 27 2PZ (I) 0.00000 28 2S (O) -0.21457 29 2PX (O) -0.33461 30 2PY (O) 0.08525 31 2PZ (O) 0.00000 Beta Molecular Orbital Coefficients. 1 2 3 4 5 (A') (A') (A') (A') (A') EIGENVALUES -- -15.90967 -15.86725 -11.64911 -1.70110 -1.34592 1 1 C 1S -0.00018 -0.00020 0.98664 -0.06724 -0.17769 2 2S (I) -0.00142 -0.00134 0.09310 0.08450 0.21470 3 2PX (I) 0.00143 -0.00110 -0.00070 -0.06690 -0.03225 4 2PY (I) 0.00019 0.00100 0.00033 0.04477 0.06653 5 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000 6 2S (O) 0.00403 0.02060 -0.04996 0.04615 0.42858 7 2PX (O) -0.00558 -0.01255 -0.00197 0.05047 -0.00493 8 2PY (O) 0.00248 0.00579 0.00197 -0.01059 -0.01646 9 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 N 1S -0.00154 0.98588 0.00011 -0.18779 -0.02839 11 2S (I) -0.00183 0.10047 0.00005 0.18017 0.01975 12 2PX (I) 0.00125 -0.00096 -0.00033 -0.10881 0.26033 13 2PY (I) -0.00018 -0.00506 0.00026 -0.09878 -0.08220 14 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000 15 2S (O) 0.01706 -0.06492 0.00354 0.53800 0.12304 16 2PX (O) -0.01490 0.00421 0.00133 -0.04106 0.13300 17 2PY (O) -0.00021 0.01596 0.00117 -0.12796 -0.07079 18 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 H 1S (I) -0.00011 -0.00045 -0.00198 0.01568 0.10684 20 1S (O) 0.00259 0.00184 0.01312 -0.02497 0.00545 21 4 H 1S (I) -0.00071 -0.00152 -0.00187 0.02570 0.09136 22 1S (O) 0.00073 -0.00229 0.01302 0.00396 -0.01812 23 5 N 1S 0.98586 0.00127 -0.00010 -0.12578 0.11413 24 2S (I) 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-0.00134 0.04281 0.00000 -0.01707 -0.01581 22 1S (O) -0.00200 0.05321 0.00000 -0.01956 -0.01367 23 5 N 1S -0.01176 0.00343 0.00000 -0.00376 0.00057 24 2S (I) -0.01148 -0.01092 0.00000 0.00495 0.00330 25 2PX (I) -0.10351 -0.08269 0.00000 0.01728 0.01306 26 2PY (I) -0.01570 0.07307 0.00000 -0.00416 -0.01228 27 2PZ (I) 0.00000 0.00000 0.08851 0.00000 0.00000 28 2S (O) 0.04148 0.02993 0.00000 0.01083 0.00871 29 2PX (O) -0.07144 -0.05372 0.00000 0.01661 0.01437 30 2PY (O) -0.00131 0.07424 0.00000 -0.00867 -0.01491 31 2PZ (O) 0.00000 0.00000 0.08330 0.00000 0.00000 21 22 23 24 25 21 4 H 1S (I) 0.09189 22 1S (O) 0.03515 0.02256 23 5 N 1S 0.00183 -0.00024 1.03029 24 2S (I) -0.00305 0.00040 0.03050 0.07334 25 2PX (I) -0.00888 -0.00792 0.02662 -0.00943 0.19999 26 2PY (I) 0.01287 0.01947 0.00975 -0.00883 0.01947 27 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000 28 2S (O) -0.00574 0.00327 -0.23827 0.18814 -0.18693 29 2PX (O) -0.00700 -0.00721 0.00339 -0.01350 0.12565 30 2PY (O) 0.01588 0.01958 0.00771 -0.01263 0.00035 31 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2PY (I) 0.03783 27 2PZ (I) 0.00000 0.04069 28 2S (O) -0.04820 0.00000 0.71316 29 2PX (O) 0.00814 0.00000 -0.12471 0.08524 30 2PY (O) 0.03406 0.00000 -0.04451 -0.00459 0.03321 31 2PZ (O) 0.00000 0.03829 0.00000 0.00000 0.00000 31 31 2PZ (O) 0.03604 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.03866 2 2S (I) 0.01368 0.15563 3 2PX (I) 0.00000 0.00000 0.37190 4 2PY (I) 0.00000 0.00000 0.00000 0.36966 5 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.05078 6 2S (O) -0.06043 0.20987 0.00000 0.00000 0.00000 7 2PX (O) 0.00000 0.00000 0.13054 0.00000 0.00000 8 2PY (O) 0.00000 0.00000 0.00000 0.11290 0.00000 9 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.02524 10 2 N 1S 0.00000 -0.00009 -0.00037 -0.00033 0.00000 11 2S (I) -0.00001 0.00095 0.00318 0.00306 0.00000 12 2PX (I) -0.00012 0.00418 0.00857 0.01456 0.00000 13 2PY (I) -0.00014 0.00577 0.01486 0.01020 0.00000 14 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00428 15 2S (O) -0.00053 0.00655 0.02884 0.02249 0.00000 16 2PX (O) -0.00117 0.00711 0.00580 0.01526 0.00000 17 2PY (O) -0.00354 0.02318 0.02961 0.01232 0.00000 18 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.02281 19 3 H 1S (I) -0.00150 0.01684 0.06366 0.00718 0.00000 20 1S (O) 0.00149 0.00500 0.01793 0.00205 0.00000 21 4 H 1S (I) -0.00138 0.01465 0.00446 0.06572 0.00000 22 1S (O) 0.00234 -0.00240 0.00070 0.02675 0.00000 23 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2S (I) 0.00000 0.00000 -0.00002 0.00000 0.00000 25 2PX (I) 0.00000 -0.00002 -0.00016 -0.00004 0.00000 26 2PY (I) 0.00000 0.00000 -0.00001 0.00000 0.00000 27 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00001 28 2S (O) 0.00004 -0.00048 -0.00207 -0.00013 0.00000 29 2PX (O) 0.00020 -0.00191 -0.00731 -0.00173 0.00000 30 2PY (O) 0.00004 -0.00053 -0.00157 0.00004 0.00000 31 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.00114 6 7 8 9 10 6 2S (O) 0.70628 7 2PX (O) 0.00000 0.20105 8 2PY (O) 0.00000 0.00000 0.15072 9 2PZ (O) 0.00000 0.00000 0.00000 0.04487 10 2 N 1S 0.00302 0.00274 0.00007 0.00000 2.05445 11 2S (I) -0.00647 -0.00603 0.00323 0.00000 0.01780 12 2PX (I) 0.00832 0.00089 0.00637 0.00000 0.00000 13 2PY (I) 0.00435 0.00733 0.00012 0.00000 0.00000 14 2PZ (I) 0.00000 0.00000 0.00000 0.01415 0.00000 15 2S (O) -0.08501 -0.01776 0.01703 0.00000 -0.09221 16 2PX (O) 0.00740 -0.00928 0.00517 0.00000 0.00000 17 2PY (O) 0.00490 0.00943 -0.00346 0.00000 0.00000 18 2PZ (O) 0.00000 0.00000 0.00000 0.05579 0.00000 19 3 H 1S (I) 0.07300 0.07961 0.01068 0.00000 0.00000 20 1S (O) 0.02192 0.02940 0.00466 0.00000 0.00026 21 4 H 1S (I) 0.07191 0.00923 0.07510 0.00000 0.00000 22 1S (O) 0.00954 0.00392 0.03579 0.00000 -0.00013 23 5 N 1S 0.00008 0.00034 0.00001 0.00000 0.00000 24 2S (I) -0.00043 -0.00150 0.00005 0.00000 -0.00004 25 2PX (I) -0.00343 -0.00873 -0.00070 0.00000 -0.00054 26 2PY (I) -0.00068 0.00038 0.00008 0.00000 -0.00004 27 2PZ (I) 0.00000 0.00000 0.00000 0.00130 0.00000 28 2S (O) 0.00233 0.00404 0.00112 0.00000 0.00415 29 2PX (O) -0.01518 -0.02479 -0.00261 0.00000 0.00045 30 2PY (O) -0.00559 -0.00156 0.00077 0.00000 -0.00025 31 2PZ (O) 0.00000 0.00000 0.00000 0.00811 0.00000 11 12 13 14 15 11 2S (I) 0.12408 12 2PX (I) 0.00000 0.35112 13 2PY (I) 0.00000 0.00000 0.42413 14 2PZ (I) 0.00000 0.00000 0.00000 0.28445 15 2S (O) 0.25997 0.00000 0.00000 0.00000 1.33521 16 2PX (O) 0.00000 0.11785 0.00000 0.00000 0.00000 17 2PY (O) 0.00000 0.00000 0.23563 0.00000 0.00000 18 2PZ (O) 0.00000 0.00000 0.00000 0.16194 0.00000 19 3 H 1S (I) -0.00001 -0.00005 0.00001 0.00000 -0.00286 20 1S (O) -0.00136 -0.00135 0.00048 0.00000 -0.01743 21 4 H 1S (I) 0.00000 0.00000 -0.00006 0.00000 -0.00025 22 1S (O) 0.00068 -0.00017 -0.00470 0.00000 0.00911 23 5 N 1S -0.00003 -0.00037 -0.00002 0.00000 0.00364 24 2S (I) 0.00085 0.00835 0.00070 0.00000 -0.01009 25 2PX (I) 0.00858 0.05222 0.00491 0.00000 0.04415 26 2PY (I) 0.00073 0.00315 0.00103 0.00000 0.00200 27 2PZ (I) 0.00000 0.00000 0.00000 0.00660 0.00000 28 2S (O) -0.01221 0.00038 -0.00154 0.00000 -0.21183 29 2PX (O) 0.00976 0.03903 0.00346 0.00000 0.03124 30 2PY (O) 0.00177 0.00189 0.00175 0.00000 0.00269 31 2PZ (O) 0.00000 0.00000 0.00000 0.02682 0.00000 16 17 18 19 20 16 2PX (O) 0.17065 17 2PY (O) 0.00000 0.50570 18 2PZ (O) 0.00000 0.00000 0.34627 19 3 H 1S (I) -0.00395 0.00084 0.00000 0.18581 20 1S (O) -0.00685 0.00310 0.00000 0.03858 0.02934 21 4 H 1S (I) 0.00007 -0.00667 0.00000 -0.00015 -0.00261 22 1S (O) 0.00053 -0.03175 0.00000 -0.00359 -0.00624 23 5 N 1S 0.00360 -0.00012 0.00000 0.00000 0.00000 24 2S (I) 0.00471 0.00248 0.00000 0.00000 0.00001 25 2PX (I) 0.04368 0.01181 0.00000 0.00000 0.00006 26 2PY (I) 0.00538 0.00147 0.00000 0.00000 0.00001 27 2PZ (I) 0.00000 0.00000 0.03100 0.00000 0.00000 28 2S (O) -0.07791 -0.01180 0.00000 0.00001 0.00030 29 2PX (O) 0.02811 0.00975 0.00000 0.00005 0.00109 30 2PY (O) 0.00614 -0.00520 0.00000 0.00000 0.00017 31 2PZ (O) 0.00000 0.00000 0.09162 0.00000 0.00000 21 22 23 24 25 21 4 H 1S (I) 0.18515 22 1S (O) 0.04799 0.05381 23 5 N 1S 0.00000 0.00000 2.06342 24 2S (I) 0.00000 -0.00004 0.01095 0.15775 25 2PX (I) 0.00000 -0.00007 0.00000 0.00000 0.41725 26 2PY (I) 0.00000 0.00011 0.00000 0.00000 0.00000 27 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000 28 2S (O) -0.00004 0.00061 -0.09145 0.30468 0.00000 29 2PX (O) -0.00013 0.00023 0.00000 0.00000 0.12933 30 2PY (O) -0.00019 0.00147 0.00000 0.00000 0.00000 31 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2PY (I) 0.39918 27 2PZ (I) 0.00000 0.12809 28 2S (O) 0.00000 0.00000 1.52539 29 2PX (O) 0.00000 0.00000 0.00000 0.16866 30 2PY (O) 0.18916 0.00000 0.00000 0.00000 0.34600 31 2PZ (O) 0.00000 0.06327 0.00000 0.00000 0.00000 31 31 2PZ (O) 0.11737 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.98763 0.99401 0.99362 0.00040 2 2S (I) 0.45796 0.23594 0.22202 0.01393 3 2PX (I) 0.66850 0.34827 0.32023 0.02804 4 2PY (I) 0.65997 0.33856 0.32142 0.01714 5 2PZ (I) 0.10427 0.03969 0.06458 -0.02488 6 2S (O) 0.94568 0.46950 0.47618 -0.00667 7 2PX (O) 0.40925 0.20459 0.20466 -0.00007 8 2PY (O) 0.41710 0.20451 0.21259 -0.00808 9 2PZ (O) 0.14947 0.05784 0.09163 -0.03379 10 2 N 1S 1.98893 0.99464 0.99429 0.00035 11 2S (I) 0.40851 0.20814 0.20036 0.00778 12 2PX (I) 0.61483 0.30349 0.31134 -0.00785 13 2PY (I) 0.70825 0.38915 0.31910 0.07004 14 2PZ (I) 0.49825 0.22473 0.27351 -0.04878 15 2S (O) 1.32496 0.66658 0.65838 0.00820 16 2PX (O) 0.32230 0.15084 0.17146 -0.02062 17 2PY (O) 0.78766 0.39576 0.39190 0.00386 18 2PZ (O) 0.70943 0.32723 0.38219 -0.05496 19 3 H 1S (I) 0.46417 0.23099 0.23318 -0.00219 20 1S (O) 0.11999 0.05906 0.06093 -0.00187 21 4 H 1S (I) 0.46279 0.23300 0.22979 0.00321 22 1S (O) 0.14450 0.07805 0.06645 0.01160 23 5 N 1S 1.99005 0.99523 0.99482 0.00041 24 2S (I) 0.47842 0.24969 0.22873 0.02096 25 2PX (I) 0.69831 0.36001 0.33830 0.02171 26 2PY (I) 0.60194 0.52868 0.07326 0.45542 27 2PZ (I) 0.23028 0.15292 0.07736 0.07556 28 2S (O) 1.43358 0.74394 0.68964 0.05430 29 2PX (O) 0.36769 0.18296 0.18473 -0.00176 30 2PY (O) 0.53701 0.43439 0.10262 0.33177 31 2PZ (O) 0.30832 0.19759 0.11073 0.08686 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.953154 0.259562 0.331913 0.316334 -0.061126 2 N 0.259562 6.998004 -0.029175 -0.033338 0.168059 3 H 0.331913 -0.029175 0.292318 -0.012602 0.001712 4 H 0.316334 -0.033338 -0.012602 0.334946 0.001952 5 N -0.061126 0.168059 0.001712 0.001952 6.534999 Total atomic charges: 1 1 C 0.200164 2 N -0.363112 3 H 0.415835 4 H 0.392708 5 N 0.354405 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.008707 2 N -0.363112 3 H 0.000000 4 H 0.000000 5 N 0.354405 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 1 C 0.047749 -0.034039 0.002614 -0.009819 -0.020488 2 N -0.034039 0.146388 0.002416 -0.001909 -0.154848 3 H 0.002614 0.002416 -0.012032 0.003075 -0.000140 4 H -0.009819 -0.001909 0.003075 0.015241 0.008223 5 N -0.020488 -0.154848 -0.000140 0.008223 1.212486 Total atomic spin densities: 1 1 C -0.013984 2 N -0.041992 3 H -0.004067 4 H 0.014810 5 N 1.045233 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 C 0.079044 2 N 0.126663 3 H -0.001938 4 H 0.002666 5 N 0.181904 Electronic spatial extent (au): = 118.7384 Charge= 1.0000 electrons Dipole moment (Debye): X= 3.3988 Y= -3.2448 Z= 0.0000 Tot= 4.6990 Quadrupole moment (Debye-Ang): XX= -8.9952 YY= -14.0902 ZZ= -14.6771 XY= -2.9210 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 12.6324 YYY= -6.7235 ZZZ= 0.0000 XYY= 1.7380 XXY= -1.6853 XXZ= 0.0000 XZZ= -0.0655 YZZ= -0.5413 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -74.6708 YYYY= -29.4467 ZZZZ= -11.2243 XXXY= 10.0673 XXXZ= 0.0000 YYYX= 8.6763 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -20.2185 XXZZ= -15.9929 YYZZ= -7.8854 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.5610 N-N= 5.983464751698D+01 E-N=-4.559283463339D+02 KE= 1.462242915893D+02 Symmetry A' KE= 7.291968665549D+01 Symmetry A" KE= 1.442118360191D+00 Exact polarizability: 28.698 -3.372 15.036 0.000 0.000 7.824 Approx polarizability: 26.223 -1.575 12.675 0.000 0.000 6.238 Test job not archived. 1\1\GINC-SGPCH1\FREQ\UHF\3-21G\C1H2N2(1+,2)\MATZINGE\6-Jan-1993\1\\#N UHF/3-21G GUESS=(READ) FREQ POP=REG GFPRINT TEST\\Diazomethan Radikalk ation linear (UHF 3-21G State=2-A' HF=-146.6332442 S2=0.79 S2A=0.751)\ \1,2\C\N,1,rn1\H,1,rh1,2,a1\H,1,rh2,2,a2,3,180.,0\X,2,1.,1,90.,3,0.,0\ N,2,rn2,5,alpha,1,180.,0\\rn1=1.3534076\rn2=1.22271768\rh1=1.07320349\ rh2=1.07917909\a1=117.02867276\a2=121.82024147\alpha=148.61164218\\Ver sion=SGI-G92RevC\State=2-A'\HF=-146.6332442\S2=0.79\S2-1=0.\S2A=0.751\ RMSD=6.648e-10\RMSF=1.649e-04\Dipole=0.0627914,0.,-1.8476386\DipoleDer iv=0.5330567,0.,-0.1351671,0.,0.6150316,0.,-0.4081329,0.,1.4868448,-0. 7370416,0.,0.8148597,0.,-0.074987,0.,0.8583243,0.,-1.4298429,0.2481549 ,0.,-0.0746854,0.,0.0770077,0.,-0.0725955,0.,0.2029646,0.1604804,0.,0. 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