Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 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. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.04, 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, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------- Formamidine ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.29174 -0.31577 -0.07456 N 1.09271 -0.32115 -0.06678 H 1.55998 0.57766 -0.0824 N -1.10081 0.62809 0.21466 H -0.59386 1.49532 0.43217 H 1.55413 -1.03139 -0.6201 H -0.71306 -1.2956 -0.31748 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 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291744 -0.315769 -0.074560 2 7 0 1.092712 -0.321148 -0.066775 3 1 0 1.559975 0.577664 -0.082396 4 7 0 -1.100814 0.628094 0.214655 5 1 0 -0.593862 1.495321 0.432167 6 1 0 1.554129 -1.031388 -0.620098 7 1 0 -0.713058 -1.295604 -0.317477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.384488 0.000000 3 H 2.056003 1.013136 0.000000 4 N 1.276369 2.406621 2.677795 0.000000 5 H 1.904756 2.528446 2.397058 1.027810 0.000000 6 H 2.053526 1.011688 1.696528 3.240281 3.479280 7 H 1.093888 2.067177 2.954840 2.033257 2.892307 6 7 6 H 0.000000 7 H 2.302505 0.000000 Stoichiometry CH4N2 Framework group C1[X(CH4N2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123076 0.418599 0.003364 2 7 0 1.124891 -0.176098 -0.072282 3 1 0 1.183455 -1.161605 0.155295 4 7 0 -1.279682 -0.121153 0.010383 5 1 0 -1.208715 -1.146484 0.003048 6 1 0 1.914528 0.366193 0.253150 7 1 0 -0.067273 1.511061 0.001615 --------------------------------------------------------------------- Rotational constants (GHZ): 63.1672292 10.6376855 9.1536845 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.232580248999 0.791036850112 0.006356715706 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.232580248999 0.791036850112 0.006356715706 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.232580248999 0.791036850112 0.006356715706 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.232580248999 0.791036850112 0.006356715706 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 2.125735562451 -0.332777567595 -0.136592508651 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N2 Shell 6 SP 3 bf 17 - 20 2.125735562451 -0.332777567595 -0.136592508651 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N2 Shell 7 SP 1 bf 21 - 24 2.125735562451 -0.332777567595 -0.136592508651 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 2.125735562451 -0.332777567595 -0.136592508651 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 2.236406457601 -2.195114518464 0.293465265186 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 2.236406457601 -2.195114518464 0.293465265186 0.1612777588D+00 0.1000000000D+01 Atom N4 Shell 11 S 6 bf 33 - 33 -2.418248600620 -0.228945548189 0.019621014823 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N4 Shell 12 SP 3 bf 34 - 37 -2.418248600620 -0.228945548189 0.019621014823 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N4 Shell 13 SP 1 bf 38 - 41 -2.418248600620 -0.228945548189 0.019621014823 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 14 D 1 bf 42 - 47 -2.418248600620 -0.228945548189 0.019621014823 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -2.284140051047 -2.166540443259 0.005759141430 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -2.284140051047 -2.166540443259 0.005759141430 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.617933490023 0.692003681877 0.478384141727 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.617933490023 0.692003681877 0.478384141727 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -0.127127135400 2.855491989660 0.003051614220 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -0.127127135400 2.855491989660 0.003051614220 0.1612777588D+00 0.1000000000D+01 There are 53 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.7040240430 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 53 NBsUse= 53 1.00D-06 NBFU= 53 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 integrals in memory in canonical form, NReq= 1614981. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -149.997009337 A.U. after 14 cycles Convg = 0.3614D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 53 NOA= 12 NOB= 12 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1455552. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 8 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.79D-15 Conv= 1.00D-12. Inverted reduced A of dimension 116 with in-core refinement. Isotropic polarizability for W= 0.000000 24.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (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) (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 1-A. Alpha occ. eigenvalues -- -14.35588 -14.29461 -10.25256 -0.93927 -0.84593 Alpha occ. eigenvalues -- -0.61653 -0.53257 -0.50389 -0.40565 -0.36632 Alpha occ. eigenvalues -- -0.25956 -0.24077 Alpha virt. eigenvalues -- 0.03904 0.07336 0.10186 0.14319 0.17299 Alpha virt. eigenvalues -- 0.30121 0.37147 0.55908 0.58711 0.61955 Alpha virt. eigenvalues -- 0.65770 0.69323 0.74773 0.75353 0.79201 Alpha virt. eigenvalues -- 0.86252 0.87792 0.88592 0.95413 0.99678 Alpha virt. eigenvalues -- 1.09268 1.22579 1.35958 1.39843 1.52218 Alpha virt. eigenvalues -- 1.71652 1.76254 1.80665 1.88329 2.08998 Alpha virt. eigenvalues -- 2.15002 2.29548 2.36922 2.41677 2.57055 Alpha virt. eigenvalues -- 2.61138 2.78642 2.90640 3.75484 3.79143 Alpha virt. eigenvalues -- 4.19345 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.35588 -14.29461 -10.25256 -0.93927 -0.84593 1 1 C 1S 0.00003 0.00006 0.99271 -0.12615 -0.06225 2 2S 0.00022 0.00042 0.04828 0.25111 0.12667 3 2PX 0.00027 0.00001 0.00040 0.02809 -0.21735 4 2PY -0.00015 0.00004 -0.00025 -0.07380 -0.04194 5 2PZ -0.00004 0.00000 -0.00008 -0.00200 0.00088 6 3S -0.00052 -0.00071 -0.00887 0.07793 0.05776 7 3PX -0.00027 0.00100 -0.00047 0.01099 -0.00572 8 3PY 0.00005 -0.00005 -0.00098 0.02003 0.00310 9 3PZ 0.00012 -0.00002 0.00010 0.00058 0.00168 10 4XX 0.00009 -0.00043 -0.00879 0.01190 -0.00153 11 4YY 0.00003 -0.00013 -0.00939 -0.00315 -0.00147 12 4ZZ -0.00001 0.00000 -0.00983 -0.01785 -0.00823 13 4XY -0.00004 -0.00031 0.00008 -0.00236 0.02082 14 4XZ -0.00002 0.00000 -0.00003 -0.00029 -0.00011 15 4YZ 0.00000 0.00001 0.00001 0.00022 -0.00011 16 2 N 1S 0.99263 0.00007 -0.00016 -0.15855 0.12009 17 2S 0.03478 0.00003 -0.00007 0.32974 -0.25432 18 2PX -0.00002 0.00003 0.00030 -0.04939 -0.03811 19 2PY -0.00003 0.00002 -0.00017 0.01525 -0.00123 20 2PZ 0.00064 0.00000 -0.00001 0.04214 -0.03962 21 3S 0.00439 -0.00043 0.00138 0.32668 -0.27080 22 3PX -0.00001 0.00012 0.00003 -0.02305 -0.02214 23 3PY 0.00003 -0.00015 0.00021 0.00067 -0.00093 24 3PZ -0.00018 -0.00001 -0.00006 0.02164 -0.02103 25 4XX -0.00838 -0.00006 -0.00058 0.00845 0.00264 26 4YY -0.00833 0.00006 -0.00024 0.00703 -0.00796 27 4ZZ -0.00837 -0.00001 0.00000 -0.01248 0.00742 28 4XY 0.00003 -0.00004 0.00030 0.00004 -0.00449 29 4XZ 0.00002 -0.00001 0.00005 0.00289 -0.00526 30 4YZ -0.00001 0.00000 -0.00001 -0.00033 0.00013 31 3 H 1S 0.00029 -0.00003 0.00002 0.09249 -0.08399 32 2S -0.00051 -0.00001 0.00015 0.00270 -0.00278 33 4 N 1S -0.00006 0.99274 -0.00028 -0.08872 -0.15963 34 2S 0.00005 0.03458 -0.00017 0.17936 0.33032 35 2PX -0.00001 0.00149 -0.00021 0.08986 0.12160 36 2PY 0.00000 -0.00058 -0.00014 -0.00249 -0.01192 37 2PZ 0.00000 -0.00001 0.00001 -0.00081 -0.00108 38 3S -0.00013 0.00419 0.00076 0.18061 0.32094 39 3PX -0.00007 -0.00005 -0.00015 0.04100 0.04079 40 3PY 0.00002 0.00067 0.00030 -0.00698 -0.01847 41 3PZ -0.00003 0.00001 -0.00003 -0.00031 -0.00048 42 4XX -0.00005 -0.00785 -0.00022 0.00534 -0.00052 43 4YY 0.00002 -0.00808 -0.00023 -0.00072 0.00400 44 4ZZ 0.00002 -0.00822 0.00001 -0.00898 -0.01363 45 4XY 0.00001 0.00020 -0.00005 0.00141 0.00239 46 4XZ 0.00000 0.00000 0.00000 -0.00011 -0.00018 47 4YZ -0.00001 0.00000 0.00000 0.00005 0.00003 48 5 H 1S 0.00002 0.00027 0.00012 0.05187 0.10395 49 2S 0.00002 -0.00018 0.00033 0.00150 -0.00008 50 6 H 1S 0.00028 0.00005 -0.00005 0.09114 -0.09560 51 2S -0.00051 -0.00005 0.00008 0.00235 -0.00847 52 7 H 1S -0.00001 0.00003 -0.00030 0.04404 0.01951 53 2S 0.00003 0.00001 0.00247 -0.00292 -0.00160 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.61653 -0.53257 -0.50389 -0.40565 -0.36632 1 1 C 1S -0.13096 0.02589 -0.03029 0.00755 -0.01282 2 2S 0.28053 -0.05960 0.06525 -0.02813 0.02568 3 2PX 0.11483 -0.12697 -0.29955 0.12781 0.03882 4 2PY 0.14682 0.17989 0.10214 0.37748 -0.02698 5 2PZ -0.01272 0.02563 0.02246 0.00725 0.35555 6 3S 0.22729 -0.03957 0.10975 0.01068 0.02115 7 3PX 0.03766 -0.00739 -0.08303 0.05401 0.01028 8 3PY 0.05943 0.06038 0.02250 0.12954 -0.00892 9 3PZ 0.00268 0.00521 0.00341 0.00322 0.19882 10 4XX -0.00559 0.00808 -0.00734 -0.01966 -0.00312 11 4YY 0.00173 -0.00251 0.00211 0.03203 0.00090 12 4ZZ -0.01274 0.00355 -0.00180 0.00309 -0.00241 13 4XY -0.00528 0.01685 0.00124 -0.00076 -0.00095 14 4XZ -0.00196 0.00280 0.00219 0.00059 0.00376 15 4YZ 0.00094 -0.00161 -0.00120 -0.00042 -0.01137 16 2 N 1S 0.03600 -0.00058 0.00537 0.01351 0.02796 17 2S -0.07801 0.00026 -0.01412 -0.02961 -0.06483 18 2PX -0.18433 0.38645 0.14930 0.00952 -0.06209 19 2PY 0.22126 0.24992 -0.29788 -0.19683 0.00364 20 2PZ -0.04110 0.06183 0.03208 -0.00224 0.37708 21 3S -0.11032 -0.00323 -0.01568 -0.07201 -0.09870 22 3PX -0.08161 0.19100 0.07808 0.01071 -0.05404 23 3PY 0.09869 0.12384 -0.14808 -0.10463 0.00876 24 3PZ -0.02214 0.03245 0.02004 -0.00334 0.27202 25 4XX 0.00565 0.00484 -0.00538 -0.01227 -0.00409 26 4YY -0.00764 -0.00269 0.01161 0.01663 -0.00514 27 4ZZ 0.00048 0.00342 0.00113 0.00054 0.01311 28 4XY -0.01010 0.01143 -0.00062 -0.00982 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0.00001 53 2S 0.00050 0.00501 0.00042 -0.00653 0.00138 36 37 38 39 40 36 2PY 0.48539 37 2PZ 0.00000 0.47714 38 3S 0.00000 0.00000 0.65973 39 3PX 0.00000 0.00000 0.00000 0.24623 40 3PY 0.10756 0.00000 0.00000 0.00000 0.09021 41 3PZ 0.00000 0.17761 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.02172 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00327 0.00000 0.00000 44 4ZZ 0.00000 0.00000 -0.00630 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.09405 0.00000 0.03162 0.00238 0.07050 49 2S 0.04618 0.00000 -0.04810 0.00274 0.05542 50 6 H 1S 0.00000 0.00000 0.00003 0.00030 -0.00001 51 2S -0.00003 -0.00002 -0.00084 0.00477 -0.00021 52 7 H 1S -0.00044 0.00000 -0.00441 0.00276 -0.00407 53 2S -0.00849 0.00000 -0.02622 0.01238 -0.01784 41 42 43 44 45 41 3PZ 0.24746 42 4XX 0.00000 0.00394 43 4YY 0.00000 -0.00040 0.00254 44 4ZZ 0.00000 -0.00006 -0.00011 0.00084 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00144 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 -0.00084 0.01031 -0.00114 0.00056 49 2S 0.00000 -0.00026 0.00709 -0.00131 0.00010 50 6 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 51 2S -0.00016 0.00005 0.00000 -0.00001 -0.00001 52 7 H 1S 0.00000 -0.00001 0.00016 0.00000 0.00007 53 2S 0.00000 -0.00003 0.00153 -0.00008 -0.00011 46 47 48 49 50 46 4XZ 0.00202 47 4YZ 0.00000 0.00007 48 5 H 1S 0.00000 0.00000 0.21332 49 2S 0.00000 0.00000 0.09497 0.12642 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.20489 51 2S 0.00000 0.00000 0.00004 0.00043 0.06759 52 7 H 1S 0.00000 0.00000 0.00000 0.00089 -0.00003 53 2S 0.00000 0.00000 0.00099 0.00849 -0.00065 51 52 53 51 2S 0.06766 52 7 H 1S -0.00018 0.21959 53 2S 0.00117 0.11121 0.15480 Gross orbital populations: 1 1 1 C 1S 1.99159 2 2S 0.72649 3 2PX 0.72068 4 2PY 0.74962 5 2PZ 0.53855 6 3S 0.35602 7 3PX 0.10595 8 3PY 0.21373 9 3PZ 0.35049 10 4XX 0.01473 11 4YY 0.01513 12 4ZZ -0.02916 13 4XY 0.01962 14 4XZ 0.02066 15 4YZ 0.00220 16 2 N 1S 1.99159 17 2S 0.77415 18 2PX 0.79070 19 2PY 0.78638 20 2PZ 0.97950 21 3S 0.81675 22 3PX 0.38869 23 3PY 0.39550 24 3PZ 0.75295 25 4XX 0.01073 26 4YY 0.01995 27 4ZZ -0.02286 28 4XY 0.00688 29 4XZ 0.00553 30 4YZ 0.00386 31 3 H 1S 0.50547 32 2S 0.17291 33 4 N 1S 1.99224 34 2S 0.81467 35 2PX 0.89213 36 2PY 0.78289 37 2PZ 0.72767 38 3S 0.95182 39 3PX 0.51146 40 3PY 0.33973 41 3PZ 0.54512 42 4XX -0.01202 43 4YY 0.01580 44 4ZZ -0.01767 45 4XY 0.00577 46 4XZ 0.00914 47 4YZ -0.00042 48 5 H 1S 0.51581 49 2S 0.22334 50 6 H 1S 0.50565 51 2S 0.16628 52 7 H 1S 0.53503 53 2S 0.32058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.561762 0.293246 -0.019685 0.661219 -0.064879 -0.013649 2 N 0.293246 6.990641 0.301456 -0.076044 -0.020216 0.297708 3 H -0.019685 0.301456 0.407937 -0.001248 0.008789 -0.024983 4 N 0.661219 -0.076044 -0.001248 6.744910 0.274934 0.004340 5 H -0.064879 -0.020216 0.008789 0.274934 0.529682 0.000476 6 H -0.013649 0.297708 -0.024983 0.004340 0.000476 0.407724 7 H 0.378278 -0.086500 0.006115 -0.049761 0.010362 0.000314 7 1 C 0.378278 2 N -0.086500 3 H 0.006115 4 N -0.049761 5 H 0.010362 6 H 0.000314 7 H 0.596805 Mulliken atomic charges: 1 1 C 0.203709 2 N -0.700291 3 H 0.321620 4 N -0.558349 5 H 0.260853 6 H 0.328070 7 H 0.144389 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.348097 2 N -0.050601 3 H 0.000000 4 N -0.297497 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.751900 2 N -0.633916 3 H 0.179974 4 N -0.606169 5 H 0.117803 6 H 0.202463 7 H -0.012055 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.739845 2 N -0.251479 3 H 0.000000 4 N -0.488366 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 160.4196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2973 Y= -0.8188 Z= 0.8975 Tot= 3.5140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2189 YY= -14.3961 ZZ= -20.1462 XY= 1.3204 XZ= 1.6691 YZ= -0.2302 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9652 YY= 3.8577 ZZ= -1.8925 XY= 1.3204 XZ= 1.6691 YZ= -0.2302 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.5369 YYY= -3.3825 ZZZ= 0.7654 XYY= 1.4303 XXY= -1.9960 XXZ= 2.7384 XZZ= 0.4728 YZZ= -0.3291 YYZ= 0.5764 XYZ= -0.1862 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.4363 YYYY= -35.4910 ZZZZ= -19.0320 XXXY= 5.9824 XXXZ= 5.5317 YYYX= -0.2410 YYYZ= -0.5539 ZZZX= 1.3919 ZZZY= -0.1865 XXYY= -25.1582 XXZZ= -28.4954 YYZZ= -10.4492 XXYZ= -0.0534 YYXZ= 0.8753 ZZXY= 0.5264 N-N= 7.170402404298D+01 E-N=-4.927038103014D+02 KE= 1.485786344148D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.35588 21.95645 2 (A)--O -14.29461 21.96095 3 (A)--O -10.25256 15.88164 4 (A)--O -0.93927 1.86277 5 (A)--O -0.84593 2.03086 6 (A)--O -0.61653 1.49628 7 (A)--O -0.53257 1.40540 8 (A)--O -0.50389 1.50076 9 (A)--O -0.40565 1.39133 10 (A)--O -0.36632 1.33571 11 (A)--O -0.25956 1.78198 12 (A)--O -0.24077 1.68519 13 (A)--V 0.03904 1.69786 14 (A)--V 0.07336 1.16465 15 (A)--V 0.10186 0.99498 16 (A)--V 0.14319 1.18223 17 (A)--V 0.17299 1.19429 18 (A)--V 0.30121 2.10750 19 (A)--V 0.37147 1.46448 20 (A)--V 0.55908 2.05479 21 (A)--V 0.58711 2.04496 22 (A)--V 0.61955 2.01624 23 (A)--V 0.65770 1.87352 24 (A)--V 0.69323 2.52059 25 (A)--V 0.74773 2.86433 26 (A)--V 0.75353 2.49984 27 (A)--V 0.79201 2.73572 28 (A)--V 0.86252 2.48535 29 (A)--V 0.87792 3.21552 30 (A)--V 0.88592 2.94983 31 (A)--V 0.95413 2.99622 32 (A)--V 0.99678 2.37260 33 (A)--V 1.09268 2.27681 34 (A)--V 1.22579 2.36631 35 (A)--V 1.35958 2.43313 36 (A)--V 1.39843 2.49331 37 (A)--V 1.52218 2.69588 38 (A)--V 1.71652 3.04970 39 (A)--V 1.76254 2.91937 40 (A)--V 1.80665 3.07917 41 (A)--V 1.88329 3.24096 42 (A)--V 2.08998 3.40521 43 (A)--V 2.15002 3.53852 44 (A)--V 2.29548 3.62666 45 (A)--V 2.36922 3.74520 46 (A)--V 2.41677 3.93471 47 (A)--V 2.57055 3.85915 48 (A)--V 2.61138 4.08744 49 (A)--V 2.78642 4.69472 50 (A)--V 2.90640 4.91569 51 (A)--V 3.75484 9.91738 52 (A)--V 3.79143 9.90551 53 (A)--V 4.19345 9.89667 Total kinetic energy from orbitals= 1.485786344148D+02 Exact polarizability: 34.523 2.864 26.379 0.304 -0.005 11.188 Approx polarizability: 55.542 5.894 35.428 -0.584 0.063 15.138 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105789 0.000057278 0.000340665 2 7 -0.000111870 -0.000014311 -0.000216700 3 1 -0.000072935 -0.000025609 0.000040961 4 7 0.000317840 0.000049625 -0.000097585 5 1 -0.000122685 -0.000105640 -0.000028012 6 1 -0.000002421 -0.000001777 0.000067299 7 1 0.000097861 0.000040434 -0.000106628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340665 RMS 0.000131833 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000106( 1) 0.000057( 8) 0.000341( 15) 2 N -0.000112( 2) -0.000014( 9) -0.000217( 16) 3 H -0.000073( 3) -0.000026( 10) 0.000041( 17) 4 N 0.000318( 4) 0.000050( 11) -0.000098( 18) 5 H -0.000123( 5) -0.000106( 12) -0.000028( 19) 6 H -0.000002( 6) -0.000002( 13) 0.000067( 20) 7 H 0.000098( 7) 0.000040( 14) -0.000107( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000340665 RMS 0.000131833 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.7040240430 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 53 NBsUse= 53 1.00D-06 NBFU= 53 The nuclear repulsion energy is now 71.7040240430 hartrees. Initial guess read from the read-write file: 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= 1614944. SCF Done: E(RB+HF-LYP) = -149.994619552 A.U. after 9 cycles Convg = 0.9205D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 53 NOA= 12 NOB= 12 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1454902. CalDSu exits because no D1Ps are significant. 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. Inv2: IOpt= 1 Iter= 1 AM= 7.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 24.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.35765 -14.29366 -10.25192 -0.94010 -0.84586 Alpha occ. eigenvalues -- -0.61691 -0.53461 -0.50378 -0.40523 -0.36676 Alpha occ. eigenvalues -- -0.25781 -0.24085 Alpha virt. eigenvalues -- 0.03926 0.06984 0.10034 0.14415 0.17177 Alpha virt. eigenvalues -- 0.30098 0.37167 0.55931 0.58668 0.62133 Alpha virt. eigenvalues -- 0.65774 0.69071 0.74793 0.75354 0.79389 Alpha virt. eigenvalues -- 0.86281 0.87541 0.88357 0.95554 0.99859 Alpha virt. eigenvalues -- 1.09140 1.22487 1.36001 1.39833 1.52288 Alpha virt. eigenvalues -- 1.71576 1.76330 1.80732 1.88313 2.08932 Alpha virt. eigenvalues -- 2.14951 2.29476 2.36981 2.41649 2.57092 Alpha virt. eigenvalues -- 2.61130 2.78711 2.90662 3.75290 3.79307 Alpha virt. eigenvalues -- 4.19374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.570845 0.284008 -0.018925 0.662357 -0.064374 -0.013497 2 N 0.284008 7.006790 0.300180 -0.075602 -0.020584 0.295615 3 H -0.018925 0.300180 0.410420 -0.001031 0.008886 -0.025321 4 N 0.662357 -0.075602 -0.001031 6.731944 0.275081 0.004365 5 H -0.064374 -0.020584 0.008886 0.275081 0.527302 0.000502 6 H -0.013497 0.295615 -0.025321 0.004365 0.000502 0.415782 7 H 0.378049 -0.088359 0.006190 -0.049129 0.010391 0.000578 7 1 C 0.378049 2 N -0.088359 3 H 0.006190 4 N -0.049129 5 H 0.010391 6 H 0.000578 7 H 0.598160 Mulliken atomic charges: 1 1 C 0.201537 2 N -0.702048 3 H 0.319603 4 N -0.547985 5 H 0.262796 6 H 0.321976 7 H 0.144120 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.345658 2 N -0.060469 3 H 0.000000 4 N -0.285189 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.745797 2 N -0.631495 3 H 0.177202 4 N -0.594104 5 H 0.121151 6 H 0.194000 7 H -0.012551 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.733246 2 N -0.260293 3 H 0.000000 4 N -0.472953 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 160.4325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1313 Y= -0.8326 Z= 0.8960 Tot= 3.3617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2218 YY= -14.4064 ZZ= -20.1503 XY= 1.3373 XZ= 1.6630 YZ= -0.2324 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9623 YY= 3.8531 ZZ= -1.8908 XY= 1.3373 XZ= 1.6630 YZ= -0.2324 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.8675 YYY= -3.4057 ZZZ= 0.7640 XYY= 1.3170 XXY= -2.0306 XXZ= 2.7245 XZZ= 0.3865 YZZ= -0.3373 YYZ= 0.5716 XYZ= -0.1923 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.5723 YYYY= -35.5308 ZZZZ= -19.0429 XXXY= 6.0042 XXXZ= 5.4858 YYYX= -0.2009 YYYZ= -0.5528 ZZZX= 1.3850 ZZZY= -0.1895 XXYY= -25.1817 XXZZ= -28.4993 YYZZ= -10.4582 XXYZ= -0.0676 YYXZ= 0.8668 ZZXY= 0.5376 N-N= 7.170402404298D+01 E-N=-4.926983719195D+02 KE= 1.485810578148D+02 Exact polarizability: 34.584 2.918 26.408 0.344 -0.005 11.205 Approx polarizability: 55.671 6.050 35.480 -0.507 0.057 15.162 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003157230 0.000255649 -0.000174904 2 7 0.001988397 -0.000751267 -0.000481398 3 1 -0.000334292 0.000083543 0.000150048 4 7 0.002274775 0.000272909 0.000104973 5 1 -0.000533180 0.000143294 0.000004867 6 1 -0.000288965 0.000001404 0.000292038 7 1 0.000050495 -0.000005531 0.000104378 ------------------------------------------------------------------- Cartesian Forces: Max 0.003157230 RMS 0.000992888 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.7040240430 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 53 NBsUse= 53 1.00D-06 NBFU= 53 The nuclear repulsion energy is now 71.7040240430 hartrees. Initial guess read from the read-write file: 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= 1614944. SCF Done: E(RB+HF-LYP) = -149.999522413 A.U. after 9 cycles Convg = 0.8982D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 53 NOA= 12 NOB= 12 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1454902. CalDSu exits because no D1Ps are significant. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 24.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.35413 -14.29558 -10.25321 -0.93849 -0.84599 Alpha occ. eigenvalues -- -0.61618 -0.53057 -0.50400 -0.40605 -0.36592 Alpha occ. eigenvalues -- -0.26134 -0.24066 Alpha virt. eigenvalues -- 0.03874 0.07676 0.10322 0.14237 0.17438 Alpha virt. eigenvalues -- 0.30143 0.37127 0.55883 0.58746 0.61776 Alpha virt. eigenvalues -- 0.65762 0.69580 0.74630 0.75472 0.79016 Alpha virt. eigenvalues -- 0.86215 0.88018 0.88849 0.95279 0.99498 Alpha virt. eigenvalues -- 1.09396 1.22672 1.35914 1.39854 1.52148 Alpha virt. eigenvalues -- 1.71724 1.76177 1.80599 1.88344 2.09062 Alpha virt. eigenvalues -- 2.15051 2.29618 2.36861 2.41705 2.57019 Alpha virt. eigenvalues -- 2.61144 2.78574 2.90618 3.75675 3.78980 Alpha virt. eigenvalues -- 4.19316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.553141 0.302270 -0.020419 0.659846 -0.065380 -0.013770 2 N 0.302270 6.974877 0.302660 -0.076474 -0.019844 0.299578 3 H -0.020419 0.302660 0.405480 -0.001462 0.008697 -0.024632 4 N 0.659846 -0.076474 -0.001462 6.758106 0.274772 0.004315 5 H -0.065380 -0.019844 0.008697 0.274772 0.532058 0.000451 6 H -0.013770 0.299578 -0.024632 0.004315 0.000451 0.399909 7 H 0.378506 -0.084665 0.006042 -0.050404 0.010332 0.000065 7 1 C 0.378506 2 N -0.084665 3 H 0.006042 4 N -0.050404 5 H 0.010332 6 H 0.000065 7 H 0.595460 Mulliken atomic charges: 1 1 C 0.205805 2 N -0.698402 3 H 0.323634 4 N -0.568699 5 H 0.258914 6 H 0.334083 7 H 0.144664 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.350469 2 N -0.040685 3 H 0.000000 4 N -0.309784 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.757825 2 N -0.636009 3 H 0.182760 4 N -0.618278 5 H 0.114496 6 H 0.210741 7 H -0.011535 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.746290 2 N -0.242508 3 H 0.000000 4 N -0.503782 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 160.4079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4630 Y= -0.8051 Z= 0.8989 Tot= 3.6672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2170 YY= -14.3861 ZZ= -20.1424 XY= 1.3030 XZ= 1.6748 YZ= -0.2281 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9685 YY= 3.8624 ZZ= -1.8939 XY= 1.3030 XZ= 1.6748 YZ= -0.2281 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2031 YYY= -3.3596 ZZZ= 0.7665 XYY= 1.5429 XXY= -1.9622 XXZ= 2.7516 XZZ= 0.5590 YZZ= -0.3211 YYZ= 0.5810 XYZ= -0.1802 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.3127 YYYY= -35.4527 ZZZZ= -19.0218 XXXY= 5.9581 XXXZ= 5.5757 YYYX= -0.2817 YYYZ= -0.5551 ZZZX= 1.3981 ZZZY= -0.1836 XXYY= -25.1363 XXZZ= -28.4926 YYZZ= -10.4406 XXYZ= -0.0396 YYXZ= 0.8835 ZZXY= 0.5149 N-N= 7.170402404298D+01 E-N=-4.927090935199D+02 KE= 1.485762037189D+02 Exact polarizability: 34.473 2.808 26.349 0.265 -0.005 11.173 Approx polarizability: 55.437 5.737 35.380 -0.660 0.068 15.116 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002835603 -0.000402840 -0.000438755 2 7 -0.002121436 0.000961036 0.000890806 3 1 0.000215436 -0.000000871 -0.000233464 4 7 -0.001754429 -0.000599133 0.000075371 5 1 0.000399585 0.000155196 0.000007163 6 1 0.000296750 -0.000012286 -0.000413666 7 1 0.000128491 -0.000101102 0.000112546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002835603 RMS 0.000942114 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.7040240430 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 53 NBsUse= 53 1.00D-06 NBFU= 53 The nuclear repulsion energy is now 71.7040240430 hartrees. Initial guess read from the read-write file: 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= 1614944. SCF Done: E(RB+HF-LYP) = -149.997665119 A.U. after 9 cycles Convg = 0.4063D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 53 NOA= 12 NOB= 12 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1454902. CalDSu exits because no D1Ps are significant. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 24.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.35538 -14.29439 -10.25314 -0.93901 -0.84563 Alpha occ. eigenvalues -- -0.61667 -0.53247 -0.50336 -0.40618 -0.36631 Alpha occ. eigenvalues -- -0.25968 -0.24047 Alpha virt. eigenvalues -- 0.03887 0.07428 0.10198 0.14552 0.17066 Alpha virt. eigenvalues -- 0.30122 0.37040 0.55819 0.58700 0.62021 Alpha virt. eigenvalues -- 0.65647 0.69395 0.74793 0.75395 0.79218 Alpha virt. eigenvalues -- 0.86012 0.87881 0.88602 0.95597 0.99675 Alpha virt. eigenvalues -- 1.09247 1.22548 1.35982 1.39858 1.52191 Alpha virt. eigenvalues -- 1.71666 1.76261 1.80620 1.88331 2.09027 Alpha virt. eigenvalues -- 2.15009 2.29550 2.36943 2.41691 2.57039 Alpha virt. eigenvalues -- 2.61144 2.78636 2.90628 3.75531 3.79168 Alpha virt. eigenvalues -- 4.19286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.560508 0.294798 -0.019453 0.661205 -0.064193 -0.013956 2 N 0.294798 6.988361 0.302978 -0.076026 -0.019631 0.297033 3 H -0.019453 0.302978 0.400512 -0.001280 0.008409 -0.024832 4 N 0.661205 -0.076026 -0.001280 6.743813 0.278331 0.004402 5 H -0.064193 -0.019631 0.008409 0.278331 0.518531 0.000466 6 H -0.013956 0.297033 -0.024832 0.004402 0.000466 0.411587 7 H 0.376836 -0.088063 0.006102 -0.050793 0.010349 0.000345 7 1 C 0.376836 2 N -0.088063 3 H 0.006102 4 N -0.050793 5 H 0.010349 6 H 0.000345 7 H 0.610635 Mulliken atomic charges: 1 1 C 0.204255 2 N -0.699449 3 H 0.327564 4 N -0.559651 5 H 0.267737 6 H 0.324956 7 H 0.134589 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.338844 2 N -0.046930 3 H 0.000000 4 N -0.291914 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.755545 2 N -0.635356 3 H 0.186070 4 N -0.611495 5 H 0.126460 6 H 0.199436 7 H -0.020660 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.734885 2 N -0.249850 3 H 0.000000 4 N -0.485035 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 160.4098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2835 Y= -0.9453 Z= 0.8975 Tot= 3.5328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1971 YY= -14.4023 ZZ= -20.1487 XY= 1.3264 XZ= 1.6664 YZ= -0.2351 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9477 YY= 3.8471 ZZ= -1.8993 XY= 1.3264 XZ= 1.6664 YZ= -0.2351 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.4595 YYY= -3.7675 ZZZ= 0.7650 XYY= 1.4163 XXY= -2.1685 XXZ= 2.7309 XZZ= 0.4650 YZZ= -0.3792 YYZ= 0.5821 XYZ= -0.1926 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.4355 YYYY= -35.6144 ZZZZ= -19.0399 XXXY= 5.9756 XXXZ= 5.5081 YYYX= -0.2104 YYYZ= -0.5678 ZZZX= 1.3881 ZZZY= -0.1918 XXYY= -25.0581 XXZZ= -28.4832 YYZZ= -10.4533 XXYZ= -0.0657 YYXZ= 0.8804 ZZXY= 0.5270 N-N= 7.170402404298D+01 E-N=-4.927051989719D+02 KE= 1.485769336693D+02 Exact polarizability: 34.580 2.892 26.313 0.304 0.009 11.194 Approx polarizability: 55.725 5.971 35.312 -0.592 0.083 15.147 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264080 -0.001104192 -0.000240353 2 7 -0.000238191 0.000597956 0.000239193 3 1 0.000036863 -0.000141298 -0.000185492 4 7 0.000655151 0.000288475 0.000063270 5 1 -0.000371109 0.000400992 0.000004812 6 1 -0.000012638 -0.000278142 0.000007350 7 1 0.000194003 0.000236209 0.000111218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104192 RMS 0.000369835 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.7040240430 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 53 NBsUse= 53 1.00D-06 NBFU= 53 The nuclear repulsion energy is now 71.7040240430 hartrees. Initial guess read from the read-write file: 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= 1614944. SCF Done: E(RB+HF-LYP) = -149.996447753 A.U. after 9 cycles Convg = 0.4156D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 53 NOA= 12 NOB= 12 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1454902. CalDSu exits because no D1Ps are significant. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 24.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.35639 -14.29486 -10.25202 -0.93955 -0.84626 Alpha occ. eigenvalues -- -0.61642 -0.53270 -0.50444 -0.40513 -0.36635 Alpha occ. eigenvalues -- -0.25947 -0.24108 Alpha virt. eigenvalues -- 0.03917 0.07210 0.10185 0.14073 0.17566 Alpha virt. eigenvalues -- 0.30119 0.37255 0.55995 0.58719 0.61888 Alpha virt. eigenvalues -- 0.65890 0.69251 0.74750 0.75311 0.79182 Alpha virt. eigenvalues -- 0.86463 0.87697 0.88613 0.95231 0.99680 Alpha virt. eigenvalues -- 1.09289 1.22610 1.35933 1.39827 1.52244 Alpha virt. eigenvalues -- 1.71636 1.76244 1.80710 1.88327 2.08967 Alpha virt. eigenvalues -- 2.14993 2.29544 2.36898 2.41662 2.57070 Alpha virt. eigenvalues -- 2.61130 2.78646 2.90651 3.75437 3.79116 Alpha virt. eigenvalues -- 4.19403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.563146 0.291713 -0.019916 0.661234 -0.065561 -0.013347 2 N 0.291713 6.993008 0.299808 -0.076053 -0.020821 0.298359 3 H -0.019916 0.299808 0.415533 -0.001220 0.009187 -0.025136 4 N 0.661234 -0.076053 -0.001220 6.746147 0.271326 0.004279 5 H -0.065561 -0.020821 0.009187 0.271326 0.541109 0.000486 6 H -0.013347 0.298359 -0.025136 0.004279 0.000486 0.403893 7 H 0.379505 -0.084956 0.006127 -0.048751 0.010373 0.000283 7 1 C 0.379505 2 N -0.084956 3 H 0.006127 4 N -0.048751 5 H 0.010373 6 H 0.000283 7 H 0.583325 Mulliken atomic charges: 1 1 C 0.203225 2 N -0.701057 3 H 0.315618 4 N -0.556963 5 H 0.253902 6 H 0.331182 7 H 0.154093 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.357319 2 N -0.054258 3 H 0.000000 4 N -0.303061 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.748257 2 N -0.632404 3 H 0.173839 4 N -0.600754 5 H 0.109062 6 H 0.205499 7 H -0.003498 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.744759 2 N -0.253067 3 H 0.000000 4 N -0.491692 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 160.4311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3110 Y= -0.6919 Z= 0.8975 Tot= 3.4995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2406 YY= -14.3922 ZZ= -20.1439 XY= 1.3141 XZ= 1.6717 YZ= -0.2252 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9817 YY= 3.8667 ZZ= -1.8850 XY= 1.3141 XZ= 1.6717 YZ= -0.2252 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.6134 YYY= -2.9972 ZZZ= 0.7657 XYY= 1.4445 XXY= -1.8226 XXZ= 2.7457 XZZ= 0.4805 YZZ= -0.2788 YYZ= 0.5705 XYZ= -0.1797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.4369 YYYY= -35.3815 ZZZZ= -19.0245 XXXY= 5.9883 XXXZ= 5.5550 YYYX= -0.2724 YYYZ= -0.5397 ZZZX= 1.3954 ZZZY= -0.1811 XXYY= -25.2610 XXZZ= -28.5078 YYZZ= -10.4464 XXYZ= -0.0410 YYXZ= 0.8699 ZZXY= 0.5257 N-N= 7.170402404298D+01 E-N=-4.927021194589D+02 KE= 1.485803295619D+02 Exact polarizability: 34.470 2.833 26.448 0.304 -0.019 11.183 Approx polarizability: 55.364 5.816 35.555 -0.575 0.042 15.129 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080901 0.000919273 -0.000373442 2 7 0.000111993 -0.000364542 0.000173255 3 1 -0.000160809 0.000206877 0.000104795 4 7 -0.000094236 -0.000578893 0.000119056 5 1 0.000247304 -0.000133613 0.000006258 6 1 -0.000007260 0.000261034 -0.000135284 7 1 -0.000016091 -0.000310136 0.000105363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919273 RMS 0.000299000 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.7040240430 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 53 NBsUse= 53 1.00D-06 NBFU= 53 The nuclear repulsion energy is now 71.7040240430 hartrees. Initial guess read from the read-write file: 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= 1614944. SCF Done: E(RB+HF-LYP) = -149.996362034 A.U. after 9 cycles Convg = 0.2787D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 53 NOA= 12 NOB= 12 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1454902. CalDSu exits because no D1Ps are significant. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 24.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.35605 -14.29465 -10.25262 -0.93943 -0.84606 Alpha occ. eigenvalues -- -0.61663 -0.53281 -0.50399 -0.40574 -0.36626 Alpha occ. eigenvalues -- -0.25972 -0.24057 Alpha virt. eigenvalues -- 0.03891 0.07259 0.10135 0.14304 0.17263 Alpha virt. eigenvalues -- 0.30115 0.37130 0.55883 0.58723 0.61950 Alpha virt. eigenvalues -- 0.65772 0.69388 0.74764 0.75291 0.79205 Alpha virt. eigenvalues -- 0.86247 0.87749 0.88538 0.95409 0.99672 Alpha virt. eigenvalues -- 1.09328 1.22567 1.35950 1.39827 1.52224 Alpha virt. eigenvalues -- 1.71642 1.76256 1.80653 1.88323 2.08992 Alpha virt. eigenvalues -- 2.14998 2.29541 2.36918 2.41671 2.57050 Alpha virt. eigenvalues -- 2.61136 2.78638 2.90636 3.75479 3.79139 Alpha virt. eigenvalues -- 4.19340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.563136 0.293612 -0.019640 0.660592 -0.064847 -0.013651 2 N 0.293612 6.986762 0.301222 -0.076052 -0.020227 0.297346 3 H -0.019640 0.301222 0.409746 -0.001293 0.008811 -0.025246 4 N 0.660592 -0.076052 -0.001293 6.745537 0.274968 0.004379 5 H -0.064847 -0.020227 0.008811 0.274968 0.529530 0.000478 6 H -0.013651 0.297346 -0.025246 0.004379 0.000478 0.410263 7 H 0.378169 -0.086418 0.006143 -0.049793 0.010355 0.000303 7 1 C 0.378169 2 N -0.086418 3 H 0.006143 4 N -0.049793 5 H 0.010355 6 H 0.000303 7 H 0.596606 Mulliken atomic charges: 1 1 C 0.202629 2 N -0.696245 3 H 0.320257 4 N -0.558336 5 H 0.260932 6 H 0.326128 7 H 0.144635 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.347264 2 N -0.049860 3 H 0.000000 4 N -0.297404 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.751395 2 N -0.630104 3 H 0.178727 4 N -0.606498 5 H 0.117906 6 H 0.200444 7 H -0.011870 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.739525 2 N -0.250934 3 H 0.000000 4 N -0.488592 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 160.4293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2958 Y= -0.8187 Z= 0.8438 Tot= 3.4992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2276 YY= -14.4008 ZZ= -20.1459 XY= 1.3184 XZ= 1.6718 YZ= -0.2352 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9695 YY= 3.8573 ZZ= -1.8878 XY= 1.3184 XZ= 1.6718 YZ= -0.2352 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.5100 YYY= -3.3741 ZZZ= 0.7047 XYY= 1.4211 XXY= -2.0028 XXZ= 2.6580 XZZ= 0.4749 YZZ= -0.3300 YYZ= 0.5480 XYZ= -0.1849 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.5173 YYYY= -35.5089 ZZZZ= -19.0322 XXXY= 5.9637 XXXZ= 5.5369 YYYX= -0.2338 YYYZ= -0.5626 ZZZX= 1.3922 ZZZY= -0.1928 XXYY= -25.1742 XXZZ= -28.4981 YYZZ= -10.4513 XXYZ= -0.0490 YYXZ= 0.8723 ZZXY= 0.5243 N-N= 7.170402404298D+01 E-N=-4.927009737686D+02 KE= 1.485789904957D+02 Exact polarizability: 34.563 2.863 26.392 0.320 0.001 11.190 Approx polarizability: 55.624 5.891 35.448 -0.545 0.072 15.141 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050971 -0.000083291 -0.000561404 2 7 -0.000254985 0.000145649 0.001263684 3 1 -0.000043149 -0.000013887 -0.000612645 4 7 0.000261251 -0.000193408 0.001079948 5 1 -0.000071769 0.000151999 -0.000463567 6 1 0.000058037 0.000042826 -0.000648490 7 1 0.000101585 -0.000049888 -0.000057526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263684 RMS 0.000454720 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.7040240430 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 53 NBsUse= 53 1.00D-06 NBFU= 53 The nuclear repulsion energy is now 71.7040240430 hartrees. Initial guess read from the read-write file: 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= 1614944. SCF Done: E(RB+HF-LYP) = -149.997696596 A.U. after 9 cycles Convg = 0.2780D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 53 NOA= 12 NOB= 12 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1454902. CalDSu exits because no D1Ps are significant. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 24.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.35571 -14.29458 -10.25252 -0.93911 -0.84581 Alpha occ. eigenvalues -- -0.61643 -0.53234 -0.50380 -0.40556 -0.36638 Alpha occ. eigenvalues -- -0.25941 -0.24096 Alpha virt. eigenvalues -- 0.03917 0.07414 0.10236 0.14334 0.17337 Alpha virt. eigenvalues -- 0.30127 0.37164 0.55925 0.58701 0.61959 Alpha virt. eigenvalues -- 0.65771 0.69257 0.74780 0.75415 0.79199 Alpha virt. eigenvalues -- 0.86257 0.87834 0.88647 0.95417 0.99684 Alpha virt. eigenvalues -- 1.09209 1.22592 1.35966 1.39860 1.52213 Alpha virt. eigenvalues -- 1.71661 1.76251 1.80678 1.88335 2.09003 Alpha virt. eigenvalues -- 2.15006 2.29555 2.36925 2.41683 2.57060 Alpha virt. eigenvalues -- 2.61140 2.78646 2.90644 3.75489 3.79147 Alpha virt. eigenvalues -- 4.19350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.560572 0.292807 -0.019726 0.661746 -0.064906 -0.013647 2 N 0.292807 6.994587 0.301682 -0.076018 -0.020206 0.298060 3 H -0.019726 0.301682 0.406133 -0.001205 0.008768 -0.024722 4 N 0.661746 -0.076018 -0.001205 6.744364 0.274898 0.004302 5 H -0.064906 -0.020206 0.008768 0.274898 0.529826 0.000473 6 H -0.013647 0.298060 -0.024722 0.004302 0.000473 0.405199 7 H 0.378391 -0.086582 0.006086 -0.049733 0.010368 0.000323 7 1 C 0.378391 2 N -0.086582 3 H 0.006086 4 N -0.049733 5 H 0.010368 6 H 0.000323 7 H 0.596996 Mulliken atomic charges: 1 1 C 0.204763 2 N -0.704331 3 H 0.322984 4 N -0.558355 5 H 0.260778 6 H 0.330011 7 H 0.144150 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.348913 2 N -0.051336 3 H 0.000000 4 N -0.297577 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.752368 2 N -0.637771 3 H 0.181246 4 N -0.605834 5 H 0.117714 6 H 0.204494 7 H -0.012217 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.740151 2 N -0.252030 3 H 0.000000 4 N -0.488120 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 160.4099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2987 Y= -0.8188 Z= 0.9513 Tot= 3.5294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2103 YY= -14.3914 ZZ= -20.1466 XY= 1.3224 XZ= 1.6665 YZ= -0.2252 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9608 YY= 3.8581 ZZ= -1.8972 XY= 1.3224 XZ= 1.6665 YZ= -0.2252 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.5634 YYY= -3.3910 ZZZ= 0.8261 XYY= 1.4394 XXY= -1.9894 XXZ= 2.8187 XZZ= 0.4706 YZZ= -0.3282 YYZ= 0.6047 XYZ= -0.1875 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.3557 YYYY= -35.4730 ZZZZ= -19.0323 XXXY= 6.0011 XXXZ= 5.5265 YYYX= -0.2482 YYYZ= -0.5453 ZZZX= 1.3915 ZZZY= -0.1803 XXYY= -25.1422 XXZZ= -28.4929 YYZZ= -10.4473 XXYZ= -0.0579 YYXZ= 0.8782 ZZXY= 0.5285 N-N= 7.170402404298D+01 E-N=-4.927066018302D+02 KE= 1.485782590339D+02 Exact polarizability: 34.485 2.864 26.364 0.288 -0.011 11.187 Approx polarizability: 55.461 5.898 35.409 -0.622 0.053 15.136 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291024 -0.000071834 -0.000052579 2 7 0.000132701 0.000068368 -0.000851194 3 1 -0.000080064 0.000104018 0.000530134 4 7 0.000299370 -0.000127338 -0.000896491 5 1 -0.000054411 0.000151321 0.000473952 6 1 -0.000081492 -0.000066719 0.000522007 7 1 0.000074920 -0.000057817 0.000274172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896491 RMS 0.000356266 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.6239892392D-04 Isotropic polarizability= 24.03 Bohr**3. 1 2 3 1 0.345257D+02 2 0.286311D+01 0.263786D+02 3 0.304068D+00 -0.517828D-02 0.111884D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.1272478099D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 6.4497572961D-04 Max difference in off-diagonal hyperpolarizabilities= 8.7116536076D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.293753D+02 K= 2 block: 1 2 1 0.292024D+02 2 0.155837D+02 -0.357022D+02 K= 3 block: 1 2 3 1 0.208507D+02 2 -0.167310D+00 0.739175D+01 3 0.847404D+01 0.304796D+01 0.802242D+00 Full mass-weighted force constant matrix: Low frequencies --- -9.8412 -0.0016 -0.0014 -0.0013 7.9250 22.1917 Low frequencies --- 423.3343 510.8781 542.5369 Diagonal vibrational polarizability: 19.9576262 3.2023599 24.3124839 Diagonal vibrational hyperpolarizability: 30.5070522 1.7100706 71.2007911 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 A Frequencies -- 423.3340 510.8755 542.5367 Red. masses -- 1.0988 1.2202 2.2931 Frc consts -- 0.1160 0.1876 0.3977 IR Inten -- 133.2182 165.2634 20.0701 Raman Activ -- 1.8765 2.0031 3.0904 Depolar (P) -- 0.6599 0.6235 0.4031 Depolar (U) -- 0.7951 0.7681 0.5745 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 0.01 -0.01 -0.05 0.00 -0.20 -0.01 2 7 -0.02 -0.01 0.05 -0.02 0.03 0.11 0.17 0.05 -0.02 3 1 0.24 0.04 0.16 0.09 -0.18 -0.89 0.55 0.06 -0.04 4 7 -0.02 0.01 -0.03 -0.01 0.00 0.00 -0.16 0.10 0.01 5 1 -0.06 0.01 -0.20 -0.02 0.00 0.25 -0.58 0.07 0.05 6 1 0.19 0.21 -0.87 0.16 -0.11 -0.15 -0.15 0.35 0.26 7 1 0.03 -0.02 0.13 0.02 -0.01 -0.16 0.06 -0.20 -0.01 4 5 6 A A A Frequencies -- 839.3643 1063.8987 1093.5503 Red. masses -- 2.0167 1.4410 1.1597 Frc consts -- 0.8371 0.9609 0.8171 IR Inten -- 47.9504 24.9384 41.5814 Raman Activ -- 6.7310 6.1944 1.3459 Depolar (P) -- 0.6181 0.3503 0.5376 Depolar (U) -- 0.7640 0.5188 0.6993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.24 -0.04 0.05 0.03 0.01 -0.02 0.09 2 7 0.01 0.00 -0.08 0.14 0.02 0.00 -0.05 0.00 -0.01 3 1 0.04 0.01 0.02 -0.37 0.00 0.04 0.17 -0.01 -0.11 4 7 -0.01 0.00 -0.15 -0.08 -0.03 0.02 0.03 0.01 0.03 5 1 0.00 -0.01 0.86 -0.25 -0.04 -0.29 0.10 0.02 -0.54 6 1 0.05 -0.04 -0.09 0.51 -0.44 -0.11 -0.19 0.13 0.08 7 1 -0.02 0.00 -0.39 -0.30 0.06 -0.34 0.11 -0.03 -0.76 7 8 9 A A A Frequencies -- 1132.5805 1338.0669 1439.1767 Red. masses -- 1.7204 1.7269 1.1985 Frc consts -- 1.3002 1.8217 1.4625 IR Inten -- 24.4064 129.1099 3.7362 Raman Activ -- 4.8288 0.3827 12.4484 Depolar (P) -- 0.6549 0.7449 0.5668 Depolar (U) -- 0.7915 0.8538 0.7235 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.10 0.01 -0.09 0.16 0.00 0.02 -0.08 0.00 2 7 -0.11 0.10 0.00 0.03 -0.12 0.00 0.00 -0.02 0.00 3 1 -0.45 0.10 0.07 0.49 -0.11 -0.10 -0.03 -0.03 -0.03 4 7 0.13 0.00 0.00 0.10 -0.04 0.00 0.03 0.08 0.00 5 1 -0.84 -0.04 0.01 -0.64 -0.04 -0.01 0.33 0.08 0.00 6 1 -0.01 -0.04 -0.04 -0.18 0.16 0.06 -0.05 0.05 -0.01 7 1 -0.11 -0.09 -0.03 -0.40 0.19 0.00 -0.93 -0.05 0.01 10 11 12 A A A Frequencies -- 1667.6691 1750.0440 3130.7869 Red. masses -- 1.1938 5.2177 1.0889 Frc consts -- 1.9562 9.4152 6.2887 IR Inten -- 32.8448 253.7459 33.0170 Raman Activ -- 6.0749 10.0688 105.2698 Depolar (P) -- 0.7414 0.2496 0.2908 Depolar (U) -- 0.8515 0.3995 0.4505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.02 0.48 0.16 -0.01 0.00 0.09 0.00 2 7 -0.07 0.05 -0.01 -0.13 0.00 -0.01 0.00 0.00 0.00 3 1 0.62 0.12 0.19 0.52 0.07 0.10 0.00 0.02 -0.01 4 7 0.04 0.03 0.00 -0.27 -0.13 0.00 0.00 0.00 0.00 5 1 0.03 0.04 0.00 -0.16 -0.19 0.00 -0.01 0.02 0.00 6 1 0.35 -0.64 0.13 -0.06 -0.18 0.15 0.00 0.01 0.00 7 1 0.01 -0.05 0.02 -0.43 0.21 0.01 -0.04 -1.00 0.00 13 14 15 A A A Frequencies -- 3390.1524 3552.4123 3662.9547 Red. masses -- 1.0741 1.0472 1.1004 Frc consts -- 7.2733 7.7865 8.6986 IR Inten -- 16.6904 13.1384 12.9055 Raman Activ -- 109.6481 118.4040 69.9869 Depolar (P) -- 0.3268 0.1267 0.6796 Depolar (U) -- 0.4926 0.2249 0.8092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.04 -0.03 0.02 0.04 0.07 0.01 3 1 0.01 0.00 0.00 -0.04 0.74 -0.15 0.04 -0.63 0.15 4 7 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 -1.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.51 -0.36 -0.19 -0.59 -0.41 -0.24 7 1 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 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 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 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 44.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 28.57085 169.65544 197.16008 X 0.99979 0.01508 0.01420 Y -0.01492 0.99983 -0.01085 Z -0.01436 0.01064 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.03155 0.51053 0.43931 Rotational constants (GHZ): 63.16723 10.63769 9.15368 Zero-point vibrational energy 152747.6 (Joules/Mol) 36.50755 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 609.08 735.04 780.59 1207.66 1530.71 (Kelvin) 1573.37 1629.53 1925.18 2070.65 2399.40 2517.92 4504.50 4877.67 5111.12 5270.17 Zero-point correction= 0.058178 (Hartree/Particle) Thermal correction to Energy= 0.061873 Thermal correction to Enthalpy= 0.062817 Thermal correction to Gibbs Free Energy= 0.033717 Sum of electronic and zero-point Energies= -149.938831 Sum of electronic and thermal Energies= -149.935136 Sum of electronic and thermal Enthalpies= -149.934192 Sum of electronic and thermal Free Energies= -149.963293 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.826 11.497 61.247 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.273 Rotational 0.889 2.981 21.485 Vibrational 37.049 5.535 2.489 Vibration 1 0.785 1.419 0.881 Vibration 2 0.866 1.226 0.631 Vibration 3 0.898 1.156 0.560 Q Log10(Q) Ln(Q) Total Bot 0.310003D-15 -15.508634 -35.709949 Total V=0 0.178466D+12 11.251555 25.907664 Vib (Bot) 0.243880D-26 -26.612824 -61.278291 Vib (Bot) 1 0.413718D+00 -0.383295 -0.882570 Vib (Bot) 2 0.318591D+00 -0.496767 -1.143849 Vib (Bot) 3 0.291325D+00 -0.535622 -1.233315 Vib (V=0) 0.140400D+01 0.147366 0.339322 Vib (V=0) 1 0.114897D+01 0.060309 0.138866 Vib (V=0) 2 0.109287D+01 0.038570 0.088811 Vib (V=0) 3 0.107868D+01 0.032893 0.075738 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114865D+08 7.060188 16.256685 Rotational 0.110663D+05 4.044001 9.311657 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105789 0.000057278 0.000340665 2 7 -0.000111870 -0.000014311 -0.000216700 3 1 -0.000072935 -0.000025609 0.000040961 4 7 0.000317840 0.000049625 -0.000097585 5 1 -0.000122685 -0.000105640 -0.000028012 6 1 -0.000002421 -0.000001777 0.000067299 7 1 0.000097861 0.000040434 -0.000106628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340665 RMS 0.000131833 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000106( 1) 0.000057( 8) 0.000341( 15) 2 N -0.000112( 2) -0.000014( 9) -0.000217( 16) 3 H -0.000073( 3) -0.000026( 10) 0.000041( 17) 4 N 0.000318( 4) 0.000050( 11) -0.000098( 18) 5 H -0.000123( 5) -0.000106( 12) -0.000028( 19) 6 H -0.000002( 6) -0.000002( 13) 0.000067( 20) 7 H 0.000098( 7) 0.000040( 14) -0.000107( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000340665 RMS 0.000131833 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. Eigenvalues --- 0.00828 0.01987 0.02518 0.06155 0.06493 Eigenvalues --- 0.09820 0.14100 0.20953 0.21484 0.36332 Eigenvalues --- 0.65893 0.70849 1.03584 1.11395 1.54459 Angle between quadratic step and forces= 62.70 degrees. Linear search not attempted -- first point. TrRot= -0.000071 0.000152 -0.000166 -0.012929 0.000338 0.012980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.55132 -0.00011 0.00000 -0.00003 -0.00012 -0.55144 Y1 -0.59672 0.00006 0.00000 -0.00006 0.00006 -0.59666 Z1 -0.14090 0.00034 0.00000 0.00094 0.00096 -0.13994 X2 2.06493 -0.00011 0.00000 -0.00082 -0.00090 2.06402 Y2 -0.60688 -0.00001 0.00000 0.00073 0.00099 -0.60589 Z2 -0.12619 -0.00022 0.00000 -0.00251 -0.00338 -0.12957 X3 2.94793 -0.00007 0.00000 0.00010 -0.00008 2.94785 Y3 1.09163 -0.00003 0.00000 0.00000 0.00030 1.09193 Z3 -0.15571 0.00004 0.00000 0.00081 -0.00035 -0.15606 X4 -2.08024 0.00032 0.00000 0.00036 0.00037 -2.07987 Y4 1.18693 0.00005 0.00000 0.00006 0.00011 1.18703 Z4 0.40564 -0.00010 0.00000 0.00039 0.00093 0.40657 X5 -1.12224 -0.00012 0.00000 -0.00085 -0.00079 -1.12302 Y5 2.82575 -0.00011 0.00000 0.00021 0.00031 2.82605 Z5 0.81668 -0.00003 0.00000 0.00043 0.00065 0.81733 X6 2.93688 0.00000 0.00000 0.00116 0.00079 2.93767 Y6 -1.94904 0.00000 0.00000 -0.00248 -0.00217 -1.95121 Z6 -1.17182 0.00007 0.00000 0.00376 0.00259 -1.16922 X7 -1.34749 0.00010 0.00000 0.00088 0.00073 -1.34676 Y7 -2.44834 0.00004 0.00000 0.00032 0.00041 -2.44793 Z7 -0.59994 -0.00011 0.00000 -0.00168 -0.00140 -0.60135 Item Value Threshold Converged? 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00242,0.00000178,-0.00006730,-0.00009786,-0.00004043,0.00010663|||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 7 minutes 32.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 04:37:51 2010.