Entering Link 1 = C:\G03W\l1.exe PID= 296. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Feb-2009 ****************************************** %chk=C:/Documents and Settings/af706/My Documents/Module 2/Ammonia/C3v MP2.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------- # opt mp2=full/6-311+g(d,p) geom=connectivity --------------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=111,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=4,6=6,7=111,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1. B2 1. B3 1. A1 109.47122 A2 109.47122 D1 120.00001 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 L(3,1,4,2,-2) 240.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.000000 3 1 0 0.942809 0.000000 -0.333333 4 1 0 -0.471405 -0.816496 -0.333333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.100000 2 1 0 0.000000 0.942809 -0.233333 3 1 0 -0.816497 -0.471404 -0.233333 4 1 0 0.816497 -0.471404 -0.233333 --------------------------------------------------------------------- Rotational constants (GHZ): 311.9520384 311.9520384 188.0456854 Standard basis: 6-311+G(d,p) (5D, 7F) There are 27 symmetry adapted basis functions of A' symmetry. There are 13 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 60 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848829206 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 27 13 NBsUse= 40 1.00D-06 NBFU= 27 13 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. 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 integrals in memory in canonical form, NReq= 1250347. SCF Done: E(RHF) = -56.2146076176 A.U. after 11 cycles Convg = 0.2736D-08 -V/T = 2.0003 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 1 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6859330714D-02 E2= -0.2418413828D-01 alpha-beta T2 = 0.4466902908D-01 E2= -0.1709855748D+00 beta-beta T2 = 0.6859330714D-02 E2= -0.2418413828D-01 ANorm= 0.1028779709D+01 E2 = -0.2193538514D+00 EUMP2 = -0.56433961469006D+02 DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1191472. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.53576 -1.14549 -0.63962 -0.63962 -0.42055 Alpha virt. eigenvalues -- 0.10225 0.15853 0.15853 0.19733 0.27825 Alpha virt. eigenvalues -- 0.27825 0.31221 0.65845 0.65845 0.78520 Alpha virt. eigenvalues -- 0.95286 0.95286 0.98918 1.14816 1.36718 Alpha virt. eigenvalues -- 1.36718 1.78487 1.87324 1.93848 1.93848 Alpha virt. eigenvalues -- 2.26632 2.26632 2.56226 2.76883 2.76883 Alpha virt. eigenvalues -- 2.93220 3.02040 3.02040 3.20061 3.46430 Alpha virt. eigenvalues -- 3.46430 4.47853 5.27341 5.27341 37.08946 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.534133 0.387536 0.387536 0.387536 2 H 0.387536 0.443680 -0.031731 -0.031731 3 H 0.387536 -0.031731 0.443680 -0.031731 4 H 0.387536 -0.031731 -0.031731 0.443680 Mulliken atomic charges: 1 1 N -0.696741 2 H 0.232247 3 H 0.232247 4 H 0.232247 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 26.4693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6601 Tot= 1.6601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0837 YY= -6.0837 ZZ= -9.5055 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1406 YY= 1.1406 ZZ= -2.2812 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9645 ZZZ= -1.6358 XYY= 0.0000 XXY= -0.9645 XXZ= -0.8789 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8789 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6389 YYYY= -9.6389 ZZZZ= -12.7266 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3285 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2130 XXZZ= -3.8599 YYZZ= -3.8599 XXYZ= 0.3285 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208488292057D+01 E-N=-1.560347854506D+02 KE= 5.619788636295D+01 Symmetry A' KE= 5.356470658775D+01 Symmetry A" KE= 2.633179775207D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.006465907 0.011199281 -0.004572086 2 1 0.000755917 -0.001309286 0.009440152 3 1 0.009152232 -0.001309287 -0.002434033 4 1 -0.003442243 -0.008580708 -0.002434032 ------------------------------------------------------------------- Cartesian Forces: Max 0.011199281 RMS 0.006207134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009440152 RMS 0.006287939 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.47688 0.47688 Eigenvalues --- 0.476881000.00000 RFO step: Lambda=-6.18525358D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01149259 RMS(Int)= 0.00011701 Iteration 2 RMS(Cart)= 0.00008622 RMS(Int)= 0.00005903 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.00944 0.00000 0.01977 0.01746 1.90719 R2 1.88973 0.00944 0.00000 0.01977 0.01746 1.90719 R3 1.88973 0.00944 0.00000 0.01977 0.01746 1.90719 A1 1.91063 -0.00154 0.00000 -0.00958 -0.00768 1.90295 A2 1.91063 -0.00154 0.00000 -0.00958 -0.00768 1.90295 A3 1.91063 -0.00022 0.00000 -0.00137 -0.00768 1.90295 A4 4.18879 0.00215 0.00000 0.01341 0.01854 4.20733 Item Value Threshold Converged? Maximum Force 0.009440 0.000450 NO RMS Force 0.006288 0.000300 NO Maximum Displacement 0.012675 0.001800 NO RMS Displacement 0.009910 0.001200 NO Predicted change in Energy=-2.999989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.003540 0.006132 -0.002503 2 1 0 0.000304 -0.000527 1.006708 3 1 0 0.949234 -0.000527 -0.335282 4 1 0 -0.474161 -0.822325 -0.335282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.009240 0.000000 3 H 1.009240 1.643595 0.000000 4 H 1.009240 1.643595 1.643595 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.103096 2 1 0 0.000000 0.948930 -0.240557 3 1 0 -0.821798 -0.474465 -0.240557 4 1 0 0.821798 -0.474465 -0.240557 --------------------------------------------------------------------- Rotational constants (GHZ): 305.3776062 305.3776062 185.6275170 Standard basis: 6-311+G(d,p) (5D, 7F) There are 27 symmetry adapted basis functions of A' symmetry. There are 13 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 60 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9768665277 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 27 13 NBsUse= 40 1.00D-06 NBFU= 27 13 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) 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 integrals in memory in canonical form, NReq= 1250347. SCF Done: E(RHF) = -56.2144033579 A.U. after 9 cycles Convg = 0.7389D-08 -V/T = 2.0011 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 1 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6916473509D-02 E2= -0.2420607649D-01 alpha-beta T2 = 0.4518998033D-01 E2= -0.1714934779D+00 beta-beta T2 = 0.6916473509D-02 E2= -0.2420607649D-01 ANorm= 0.1029088396D+01 E2 = -0.2199056308D+00 EUMP2 = -0.56434308988756D+02 DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1191472. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002758769 0.004778329 -0.001950744 2 1 0.000799196 -0.001384247 0.001331301 3 1 0.001521561 -0.001384248 0.000309722 4 1 0.000438013 -0.002009834 0.000309722 ------------------------------------------------------------------- Cartesian Forces: Max 0.004778329 RMS 0.001983900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002254512 RMS 0.001516199 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.16D+00 RLast= 3.79D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49947 R2 0.02258 0.49947 R3 0.02258 0.02258 0.49947 A1 0.02209 0.02209 0.02209 0.15713 A2 0.02209 0.02209 0.02209 -0.00287 0.15713 A3 0.02040 0.02040 0.02040 -0.00290 -0.00290 A4 -0.04949 -0.04949 -0.04949 0.00699 0.00699 A3 A4 A3 0.15710 A4 0.00701 0.14309 Eigenvalues --- 0.10804 0.16000 0.16001 0.47688 0.47688 Eigenvalues --- 0.571031000.00000 RFO step: Lambda=-8.55498871D-05. Quartic linear search produced a step of 0.34705. Iteration 1 RMS(Cart)= 0.00814356 RMS(Int)= 0.00022126 Iteration 2 RMS(Cart)= 0.00012312 RMS(Int)= 0.00017803 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90719 0.00134 0.00606 0.00020 0.00376 1.91095 R2 1.90719 0.00134 0.00606 0.00020 0.00376 1.91095 R3 1.90719 0.00134 0.00606 0.00020 0.00376 1.91095 A1 1.90295 -0.00166 -0.00267 -0.01221 -0.01296 1.88999 A2 1.90295 -0.00166 -0.00267 -0.01221 -0.01296 1.88999 A3 1.90295 -0.00026 -0.00267 -0.00320 -0.01296 1.88999 A4 4.20733 0.00225 0.00643 0.01815 0.03010 4.23743 Item Value Threshold Converged? Maximum Force 0.002255 0.000450 NO RMS Force 0.001516 0.000300 NO Maximum Displacement 0.014217 0.001800 NO RMS Displacement 0.008429 0.001200 NO Predicted change in Energy=-4.934667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.007884 0.013656 -0.005575 2 1 0 0.002337 -0.004048 1.005447 3 1 0 0.948724 -0.004048 -0.332946 4 1 0 -0.470856 -0.823643 -0.332946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.011229 0.000000 3 H 1.011229 1.639190 0.000000 4 H 1.011229 1.639190 1.639190 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.106884 2 1 0 0.000000 0.946387 -0.249397 3 1 0 -0.819595 -0.473193 -0.249397 4 1 0 0.819595 -0.473193 -0.249397 --------------------------------------------------------------------- Rotational constants (GHZ): 302.6907559 302.6907559 186.6265687 Standard basis: 6-311+G(d,p) (5D, 7F) There are 27 symmetry adapted basis functions of A' symmetry. There are 13 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 60 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9578088042 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 27 13 NBsUse= 40 1.00D-06 NBFU= 27 13 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) 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 integrals in memory in canonical form, NReq= 1250347. SCF Done: E(RHF) = -56.2143618746 A.U. after 9 cycles Convg = 0.7477D-08 -V/T = 2.0012 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 1 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6927013513D-02 E2= -0.2420432501D-01 alpha-beta T2 = 0.4532051002D-01 E2= -0.1716376947D+00 beta-beta T2 = 0.6927013513D-02 E2= -0.2420432501D-01 ANorm= 0.1029162056D+01 E2 = -0.2200463447D+00 EUMP2 = -0.56434408219308D+02 DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1191472. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001348985 0.002336510 -0.000953876 2 1 0.000448050 -0.000776046 0.000327073 3 1 0.000457718 -0.000776046 0.000313402 4 1 0.000443217 -0.000784418 0.000313402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002336510 RMS 0.000953888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001237357 RMS 0.000733210 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 2.01D+00 RLast= 3.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.55627 R2 0.07938 0.55627 R3 0.07938 0.07938 0.55627 A1 0.00869 0.00869 0.00869 0.15078 A2 0.00869 0.00869 0.00869 -0.00922 0.15078 A3 0.02634 0.02634 0.02634 -0.01550 -0.01550 A4 -0.03728 -0.03728 -0.03728 0.02772 0.02772 A3 A4 A3 0.14458 A4 0.03604 0.08715 Eigenvalues --- 0.03881 0.16000 0.16436 0.47688 0.47688 Eigenvalues --- 0.725031000.00000 RFO step: Lambda=-2.40655387D-06. Quartic linear search produced a step of 1.02789. Iteration 1 RMS(Cart)= 0.00934770 RMS(Int)= 0.00037256 Iteration 2 RMS(Cart)= 0.00013864 RMS(Int)= 0.00034232 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91095 0.00035 0.00386 -0.00090 0.00267 1.91362 R2 1.91095 0.00035 0.00386 -0.00090 0.00267 1.91362 R3 1.91095 0.00035 0.00386 -0.00090 0.00267 1.91362 A1 1.88999 -0.00096 -0.01332 -0.00119 -0.01455 1.87544 A2 1.88999 -0.00096 -0.01332 -0.00119 -0.01455 1.87544 A3 1.88999 -0.00017 -0.01332 0.00020 -0.01455 1.87544 A4 4.23743 0.00124 0.03094 0.00105 0.03215 4.26958 Item Value Threshold Converged? Maximum Force 0.001237 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.015603 0.001800 NO RMS Displacement 0.009526 0.001200 NO Predicted change in Energy=-3.902310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.012651 0.021913 -0.008946 2 1 0 0.004560 -0.007897 1.003113 3 1 0 0.947264 -0.007898 -0.330072 4 1 0 -0.466793 -0.824303 -0.330072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.012644 0.000000 3 H 1.012644 1.632811 0.000000 4 H 1.012644 1.632811 1.632811 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.110942 2 1 0 0.000000 0.942704 -0.258864 3 1 0 -0.816406 -0.471352 -0.258864 4 1 0 0.816406 -0.471352 -0.258864 --------------------------------------------------------------------- Rotational constants (GHZ): 300.1912573 300.1912573 188.0875741 Standard basis: 6-311+G(d,p) (5D, 7F) There are 27 symmetry adapted basis functions of A' symmetry. There are 13 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 60 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9462393400 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 27 13 NBsUse= 40 1.00D-06 NBFU= 27 13 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) 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 integrals in memory in canonical form, NReq= 1250347. SCF Done: E(RHF) = -56.2142814583 A.U. after 9 cycles Convg = 0.7298D-08 -V/T = 2.0012 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 1 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6934044017D-02 E2= -0.2420162923D-01 alpha-beta T2 = 0.4542406815D-01 E2= -0.1717605650D+00 beta-beta T2 = 0.6934044017D-02 E2= -0.2420162923D-01 ANorm= 0.1029219197D+01 E2 = -0.2201638235D+00 EUMP2 = -0.56434445281766D+02 DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1191472. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000011645 -0.000020170 0.000008235 2 1 0.000001595 -0.000002762 -0.000033724 3 1 -0.000031264 -0.000002762 0.000012745 4 1 0.000018024 0.000025694 0.000012745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033724 RMS 0.000018377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033596 RMS 0.000022259 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 9.50D-01 RLast= 4.11D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50879 R2 0.03190 0.50879 R3 0.03190 0.03190 0.50879 A1 0.00646 0.00646 0.00646 0.15241 A2 0.00646 0.00646 0.00646 -0.00759 0.15241 A3 0.01523 0.01523 0.01523 -0.01707 -0.01707 A4 -0.02310 -0.02310 -0.02310 0.02645 0.02645 A3 A4 A3 0.14217 A4 0.03996 0.08608 Eigenvalues --- 0.04080 0.16000 0.16729 0.47688 0.47688 Eigenvalues --- 0.577401000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.00097. Iteration 1 RMS(Cart)= 0.00004744 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91362 -0.00003 0.00000 -0.00006 -0.00006 1.91356 R2 1.91362 -0.00003 0.00000 -0.00006 -0.00006 1.91356 R3 1.91362 -0.00003 0.00000 -0.00006 -0.00006 1.91356 A1 1.87544 0.00000 -0.00001 -0.00002 -0.00003 1.87541 A2 1.87544 0.00000 -0.00001 -0.00002 -0.00003 1.87541 A3 1.87544 0.00000 -0.00001 0.00000 -0.00003 1.87541 A4 4.26958 0.00001 0.00003 0.00002 0.00007 4.26964 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000071 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-3.038702D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0126 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0126 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0126 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.455 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.455 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.455 -DE/DX = 0.0 ! ! A4 L(3,1,4,2,-2) 244.6288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.012651 0.021913 -0.008946 2 1 0 0.004560 -0.007897 1.003113 3 1 0 0.947264 -0.007898 -0.330072 4 1 0 -0.466793 -0.824303 -0.330072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.012644 0.000000 3 H 1.012644 1.632811 0.000000 4 H 1.012644 1.632811 1.632811 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.110942 2 1 0 0.000000 0.942704 -0.258864 3 1 0 -0.816406 -0.471352 -0.258864 4 1 0 0.816406 -0.471352 -0.258864 --------------------------------------------------------------------- Rotational constants (GHZ): 300.1912573 300.1912573 188.0875741 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.54143 -1.14252 -0.63135 -0.63135 -0.42591 Alpha virt. eigenvalues -- 0.09982 0.16061 0.16061 0.19706 0.27352 Alpha virt. eigenvalues -- 0.27352 0.31419 0.65257 0.65257 0.79440 Alpha virt. eigenvalues -- 0.95042 0.95042 0.98700 1.15514 1.35520 Alpha virt. eigenvalues -- 1.35520 1.78687 1.83625 1.93928 1.93928 Alpha virt. eigenvalues -- 2.22820 2.22820 2.59541 2.78822 2.78822 Alpha virt. eigenvalues -- 2.95131 2.99625 2.99625 3.15418 3.44512 Alpha virt. eigenvalues -- 3.44512 4.50501 5.21809 5.21809 37.05507 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.535442 0.384097 0.384097 0.384097 2 H 0.384097 0.453300 -0.033320 -0.033320 3 H 0.384097 -0.033320 0.453300 -0.033320 4 H 0.384097 -0.033320 -0.033320 0.453300 Mulliken atomic charges: 1 1 N -0.687732 2 H 0.229244 3 H 0.229244 4 H 0.229244 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 26.7383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7873 Tot= 1.7873 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1683 YY= -6.1683 ZZ= -9.4422 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0913 YY= 1.0913 ZZ= -2.1826 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9435 ZZZ= -1.7493 XYY= 0.0000 XXY= -0.9435 XXZ= -0.9432 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9432 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.8608 YYYY= -9.8608 ZZZZ= -12.8548 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3593 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2869 XXZZ= -3.8714 YYZZ= -3.8714 XXYZ= 0.3593 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.194623933999D+01 E-N=-1.557204736056D+02 KE= 5.614454078068D+01 Symmetry A' KE= 5.353616168469D+01 Symmetry A" KE= 2.608379095982D+00 Final structure in terms of initial Z-matrix: N H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=1.01264364 B2=1.01264364 B3=1.01264364 A1=107.45496358 A2=107.45496358 D1=115.37124648 1|1|UNPC-UNK|FOpt|RMP2-FU|6-311+G(d,p)|H3N1|PCUSER|16-Feb-2009|0||# op t mp2=full/6-311+g(d,p) geom=connectivity||Title Card Required||0,1|N, -0.0126511867,0.0219125018,-0.0089457291|H,0.0045596944,-0.0078974844, 1.0031127177|H,0.9472635692,-0.0078975576,-0.3300721389|H,-0.466792501 2,-0.8243030249,-0.3300720252||Version=IA32W-G03RevE.01|State=1-A1|HF= -56.2142815|MP2=-56.4344453|RMSD=7.298e-009|RMSF=1.838e-005|Thermal=0. |Dipole=0.323313,-0.5599947,0.2286168|PG=C03V [C3(N1),3SGV(H1)]||@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 16 13:02:46 2009.