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= 784. 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 10-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; -------------------- Fluoromethane (CH3F) -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.28342 -0.52788 0.19529 H 0.29758 -0.5542 1.29133 H 1.31271 -0.55413 -0.18168 H -0.26341 -1.40031 -0.18163 F -0.3386 0.63066 -0.23331 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 0.283420 -0.527879 0.195288 2 1 0 0.297579 -0.554202 1.291326 3 1 0 1.312706 -0.554133 -0.181680 4 1 0 -0.263410 -1.400309 -0.181627 5 9 0 -0.338600 0.630658 -0.233305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096446 0.000000 3 H 1.096459 1.788918 0.000000 4 H 1.096459 1.788909 1.788898 0.000000 5 F 1.383043 2.033007 2.033029 2.033015 0.000000 Stoichiometry CH3F Framework group C1[X(CH3F)] Deg. of freedom 9 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 0.630175 0.000005 -0.000003 2 1 0 0.998240 1.007197 -0.228664 3 1 0 0.998270 -0.701641 -0.757909 4 1 0 0.998251 -0.305567 0.986592 5 9 0 -0.752868 -0.000002 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 156.6952550 25.5861603 25.5861058 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.190858071593 0.000009727791 -0.000004839118 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 1.190858071593 0.000009727791 -0.000004839118 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 1.190858071593 0.000009727791 -0.000004839118 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.190858071593 0.000009727791 -0.000004839118 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.886400323522 1.903327207567 -0.432111769520 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.886400323522 1.903327207567 -0.432111769520 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 1.886456978329 -1.325908630702 -1.432240018609 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 1.886456978329 -1.325908630702 -1.432240018609 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 9 S 3 bf 20 - 20 1.886420403886 -0.577438470836 1.864387927709 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 10 S 1 bf 21 - 21 1.886420403886 -0.577438470836 1.864387927709 0.1612777588D+00 0.1000000000D+01 Atom F5 Shell 11 S 6 bf 22 - 22 -1.422714015033 -0.000004274753 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 Atom F5 Shell 12 SP 3 bf 23 - 26 -1.422714015033 -0.000004274753 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 Atom F5 Shell 13 SP 1 bf 27 - 30 -1.422714015033 -0.000004274753 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F5 Shell 14 D 1 bf 31 - 36 -1.422714015033 -0.000004274753 0.000000000000 0.8000000000D+00 0.1000000000D+01 There are 36 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. 36 basis functions, 68 primitive gaussians, 36 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.2639436055 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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) 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) 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= 738411. 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) = -139.733916572 A.U. after 11 cycles Convg = 0.6684D-08 -V/T = 2.0073 S**2 = 0.0000 Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 36 NOA= 9 NOB= 9 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 652707. There are 18 degrees of freedom in the 1st order CPHF. 15 vectors were produced by pass 0. AX will form 15 AO Fock derivatives at one time. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 15 vectors were produced by pass 3. 15 vectors were produced by pass 4. 4 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.25D-15 Conv= 1.00D-12. Inverted reduced A of dimension 80 with in-core refinement. Isotropic polarizability for W= 0.000000 12.80 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.66562 -10.25496 -1.17296 -0.69530 -0.47574 Alpha occ. eigenvalues -- -0.47202 -0.47202 -0.33250 -0.33249 Alpha virt. eigenvalues -- 0.10576 0.13225 0.16458 0.16458 0.51744 Alpha virt. eigenvalues -- 0.54825 0.54825 0.84208 0.84209 0.85086 Alpha virt. eigenvalues -- 0.95628 1.17156 1.26251 1.26251 1.52268 Alpha virt. eigenvalues -- 1.52268 1.80122 1.83322 1.83322 2.08512 Alpha virt. eigenvalues -- 2.18267 2.18268 2.43084 2.43085 2.97912 Alpha virt. eigenvalues -- 4.04075 4.21344 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -24.66562 -10.25496 -1.17296 -0.69530 -0.47574 1 1 C 1S -0.00001 0.99291 -0.06061 -0.18697 0.01101 2 2S 0.00016 0.04869 0.10937 0.38171 -0.01259 3 2PX -0.00065 -0.00105 -0.09540 0.07118 -0.35111 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 6 3S -0.00077 -0.01256 0.04572 0.33441 -0.04004 7 3PX 0.00050 -0.00074 -0.00626 0.04806 -0.11395 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 10 4XX 0.00059 -0.00861 0.01943 -0.01215 0.03111 11 4YY -0.00001 -0.00916 -0.00872 0.00398 -0.01428 12 4ZZ -0.00001 -0.00916 -0.00872 0.00398 -0.01428 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00005 -0.00018 0.01602 0.14107 -0.07949 17 2S -0.00004 0.00254 0.00156 0.03737 -0.06070 18 3 H 1S 0.00005 -0.00018 0.01602 0.14106 -0.07951 19 2S -0.00004 0.00254 0.00156 0.03737 -0.06071 20 4 H 1S 0.00005 -0.00018 0.01602 0.14106 -0.07949 21 2S -0.00004 0.00254 0.00156 0.03737 -0.06070 22 5 F 1S 0.99301 -0.00012 -0.22185 0.07068 0.04864 23 2S 0.01968 -0.00032 0.49749 -0.14779 -0.06222 24 2PX 0.00074 0.00005 0.09120 0.17837 0.52550 25 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 27 3S 0.01504 0.00169 0.46094 -0.23716 -0.25823 28 3PX -0.00039 -0.00082 0.04473 0.10371 0.31969 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 4XX -0.00841 -0.00118 0.02747 0.01999 0.03790 32 4YY -0.00794 -0.00010 0.00825 0.00102 0.01406 33 4ZZ -0.00794 -0.00010 0.00825 0.00102 0.01406 34 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--V EIGENVALUES -- -0.47202 -0.47202 -0.33250 -0.33249 0.10576 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.09744 2 2S 0.00000 0.00000 0.00000 0.00000 0.13060 3 2PX 0.00001 0.00002 0.00000 0.00000 0.32262 4 2PY 0.38359 0.03965 -0.27015 0.01078 0.00000 5 2PZ -0.03965 0.38358 -0.01078 -0.27016 0.00001 6 3S 0.00000 0.00000 -0.00001 0.00000 1.75867 7 3PX 0.00000 0.00000 0.00000 0.00000 0.92654 8 3PY 0.18553 0.01918 -0.04506 0.00180 0.00000 9 3PZ -0.01918 0.18553 -0.00180 -0.04507 0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00151 11 4YY 0.01203 -0.00766 -0.00936 0.00804 -0.01833 12 4ZZ -0.01203 0.00766 0.00936 -0.00804 -0.01833 13 4XY -0.00020 -0.00002 -0.03233 0.00129 0.00000 14 4XZ 0.00002 -0.00020 -0.00129 -0.03233 0.00000 15 4YZ -0.00884 -0.01389 0.00928 0.01080 0.00000 16 2 H 1S 0.19854 -0.02399 -0.20089 0.05411 -0.04229 17 2S 0.13342 -0.01612 -0.23091 0.06220 -1.02287 18 3 H 1S -0.12004 -0.15994 0.14731 0.14692 -0.04229 19 2S -0.08067 -0.10748 0.16933 0.16888 -1.02287 20 4 H 1S -0.07849 0.18394 0.05358 -0.20104 -0.04229 21 2S -0.05274 0.12361 0.06159 -0.23109 -1.02286 22 5 F 1S 0.00000 0.00000 0.00000 0.00000 -0.03683 23 2S 0.00000 0.00000 0.00000 0.00000 0.05833 24 2PX -0.00002 -0.00003 0.00000 0.00000 0.10111 25 2PY 0.36973 0.03822 0.55112 -0.02199 0.00000 26 2PZ -0.03822 0.36975 0.02198 0.55111 0.00000 27 3S 0.00001 0.00001 0.00001 0.00000 0.35543 28 3PX -0.00001 -0.00002 0.00000 0.00000 0.16816 29 3PY 0.23851 0.02465 0.40311 -0.01608 0.00000 30 3PZ -0.02465 0.23852 0.01608 0.40310 0.00000 31 4XX 0.00000 0.00000 0.00000 0.00000 0.00513 32 4YY 0.00050 -0.00032 -0.00068 0.00058 -0.01578 33 4ZZ -0.00050 0.00032 0.00067 -0.00058 -0.01578 34 4XY 0.01864 0.00193 0.01202 -0.00048 0.00000 35 4XZ -0.00193 0.01864 0.00048 0.01202 0.00000 36 4YZ -0.00037 -0.00058 0.00067 0.00078 0.00000 11 12 13 14 15 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.13225 0.16458 0.16458 0.51744 0.54825 1 1 C 1S -0.13746 0.00001 0.00001 -0.03503 0.00000 2 2S 0.22748 -0.00001 -0.00001 0.37011 0.00001 3 2PX -0.27029 0.00001 0.00002 -0.96359 0.00001 4 2PY -0.00003 -0.08914 -0.45121 -0.00005 -0.41132 5 2PZ -0.00001 -0.45121 0.08914 0.00001 -0.63393 6 3S 1.63599 -0.00007 -0.00011 -0.35373 -0.00001 7 3PX -0.75066 0.00005 0.00004 1.29355 -0.00004 8 3PY -0.00008 -0.24957 -1.26331 0.00009 0.95090 9 3PZ -0.00003 -1.26327 0.24957 -0.00004 1.46549 10 4XX -0.03035 0.00000 0.00000 -0.08897 0.00001 11 4YY 0.01390 -0.00714 0.01390 0.02027 0.00839 12 4ZZ 0.01390 0.00714 -0.01390 0.02028 -0.00838 13 4XY 0.00000 0.00032 0.00163 0.00000 -0.01615 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0.00000 -0.00111 -0.00564 0.00000 -0.01181 35 4XZ 0.00000 -0.00564 0.00111 0.00000 -0.01820 36 4YZ 0.00000 -0.00694 -0.00357 0.00000 0.01614 16 17 18 19 20 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.54825 0.84208 0.84209 0.85086 0.95628 1 1 C 1S 0.00000 -0.00002 0.00001 -0.10308 -0.02313 2 2S -0.00003 -0.00002 -0.00006 -0.08877 -1.81443 3 2PX 0.00006 0.00005 -0.00004 0.15123 -0.43161 4 2PY -0.63393 -0.18461 0.77352 0.00014 -0.00003 5 2PZ 0.41132 -0.77351 -0.18461 0.00016 -0.00001 6 3S 0.00005 0.00018 0.00009 0.79206 4.34074 7 3PX -0.00008 0.00002 0.00002 0.15998 0.77679 8 3PY 1.46557 0.29617 -1.24092 -0.00024 0.00005 9 3PZ -0.95087 1.24091 0.29616 -0.00023 0.00002 10 4XX 0.00001 0.00002 -0.00001 0.10055 -0.04423 11 4YY -0.08873 -0.05734 -0.12319 -0.09244 -0.08669 12 4ZZ 0.08873 0.05730 0.12320 -0.09243 -0.08671 13 4XY -0.02489 0.03121 -0.13078 -0.00001 0.00001 14 4XZ 0.01615 0.13077 0.03121 -0.00003 0.00000 15 4YZ 0.00968 -0.14225 0.06618 0.00005 0.00000 16 2 H 1S -0.41088 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4 5 1 1 C 1S 2.04924 2 2S -0.01305 0.32039 3 2PX 0.00000 0.00000 0.27489 4 2PY 0.00000 0.00000 0.00000 0.44362 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44362 6 3S -0.02882 0.21532 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05017 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09586 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09586 10 4XX -0.00112 -0.00472 0.00000 0.00000 0.00000 11 4YY -0.00150 0.00043 0.00000 0.00000 0.00000 12 4ZZ -0.00150 0.00043 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00181 0.03052 0.00893 0.08728 0.00450 17 2S -0.00096 0.01450 0.00425 0.05543 0.00286 18 3 H 1S -0.00181 0.03052 0.00893 0.04235 0.04942 19 2S -0.00096 0.01450 0.00425 0.02690 0.03139 20 4 H 1S -0.00181 0.03052 0.00893 0.00803 0.08374 21 2S -0.00096 0.01450 0.00425 0.00510 0.05319 22 5 F 1S 0.00000 0.00003 -0.00031 0.00000 0.00000 23 2S 0.00000 -0.00018 0.00999 0.00000 0.00000 24 2PX -0.00013 0.01345 0.05540 0.00000 0.00000 25 2PY 0.00000 0.00000 0.00000 -0.00039 0.00000 26 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00039 27 3S 0.00096 -0.01744 -0.01683 0.00000 0.00000 28 3PX -0.00355 0.03512 0.08187 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 -0.00600 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00600 31 4XX -0.00053 0.00629 0.01150 0.00000 0.00000 32 4YY 0.00000 0.00018 0.00146 0.00000 0.00000 33 4ZZ 0.00000 0.00018 0.00146 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00000 0.00132 0.00000 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00132 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.23136 7 3PX 0.00000 0.03067 8 3PY 0.00000 0.00000 0.07365 9 3PZ 0.00000 0.00000 0.00000 0.07365 10 4XX -0.00543 0.00000 0.00000 0.00000 0.00314 11 4YY 0.00204 0.00000 0.00000 0.00000 -0.00039 12 4ZZ 0.00204 0.00000 0.00000 0.00000 -0.00039 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03826 0.00544 0.04303 0.00222 -0.00119 17 2S 0.02100 0.00341 0.03749 0.00193 -0.00167 18 3 H 1S 0.03826 0.00544 0.02088 0.02437 -0.00119 19 2S 0.02100 0.00341 0.01819 0.02123 -0.00167 20 4 H 1S 0.03826 0.00544 0.00396 0.04129 -0.00119 21 2S 0.02100 0.00341 0.00345 0.03597 -0.00167 22 5 F 1S 0.00069 0.00004 0.00000 0.00000 -0.00012 23 2S -0.00917 0.00224 0.00000 0.00000 0.00342 24 2PX 0.00835 0.01005 0.00000 0.00000 0.00711 25 2PY 0.00000 0.00000 0.00808 0.00000 0.00000 26 2PZ 0.00000 0.00000 0.00000 0.00808 0.00000 27 3S -0.03948 -0.01821 0.00000 0.00000 0.00250 28 3PX 0.01975 0.01382 0.00000 0.00000 0.00874 29 3PY 0.00000 0.00000 0.02039 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.02039 0.00000 31 4XX 0.00439 0.00299 0.00000 0.00000 0.00140 32 4YY 0.00008 0.00139 0.00000 0.00000 0.00016 33 4ZZ 0.00008 0.00139 0.00000 0.00000 0.00016 34 4XY 0.00000 0.00000 0.00093 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00000 0.00093 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00147 12 4ZZ 0.00002 0.00147 13 4XY 0.00000 0.00000 0.00209 14 4XZ 0.00000 0.00000 0.00000 0.00209 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 16 2 H 1S 0.00514 -0.00087 0.00234 0.00012 0.00060 17 2S 0.00448 -0.00240 0.00065 0.00003 0.00013 18 3 H 1S 0.00058 0.00109 0.00114 0.00132 0.00321 19 2S 0.00046 0.00105 0.00032 0.00037 0.00070 20 4 H 1S -0.00082 0.00467 0.00022 0.00224 0.00103 21 2S -0.00216 0.00414 0.00006 0.00062 0.00022 22 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2S -0.00012 -0.00012 0.00000 0.00000 0.00000 24 2PX -0.00034 -0.00034 0.00000 0.00000 0.00000 25 2PY 0.00000 0.00000 0.00246 0.00000 0.00000 26 2PZ 0.00000 0.00000 0.00000 0.00246 0.00000 27 3S -0.00034 -0.00034 0.00000 0.00000 0.00000 28 3PX -0.00256 -0.00256 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00574 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00574 0.00000 31 4XX -0.00019 -0.00019 0.00000 0.00000 0.00000 32 4YY -0.00003 -0.00001 0.00000 0.00000 0.00000 33 4ZZ -0.00001 -0.00003 0.00000 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00023 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00000 0.00023 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21951 17 2S 0.11422 0.16068 18 3 H 1S -0.00054 -0.00829 0.21951 19 2S -0.00829 -0.02589 0.11422 0.16069 20 4 H 1S -0.00054 -0.00829 -0.00054 -0.00829 0.21951 21 2S -0.00829 -0.02589 -0.00829 -0.02589 0.11422 22 5 F 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 23 2S -0.00002 -0.00012 -0.00002 -0.00012 -0.00002 24 2PX -0.00007 -0.00191 -0.00007 -0.00191 -0.00007 25 2PY -0.00010 -0.00350 -0.00005 -0.00170 -0.00001 26 2PZ -0.00001 -0.00018 -0.00006 -0.00198 -0.00010 27 3S -0.00030 0.00260 -0.00030 0.00260 -0.00030 28 3PX -0.00140 -0.00656 -0.00140 -0.00656 -0.00140 29 3PY -0.00280 -0.01529 -0.00136 -0.00742 -0.00026 30 3PZ -0.00014 -0.00079 -0.00159 -0.00866 -0.00269 31 4XX 0.00001 -0.00041 0.00001 -0.00041 0.00001 32 4YY -0.00001 -0.00011 -0.00001 -0.00015 -0.00001 33 4ZZ -0.00001 -0.00018 -0.00001 -0.00015 -0.00001 34 4XY 0.00004 -0.00004 0.00002 -0.00002 0.00000 35 4XZ 0.00000 0.00000 0.00002 -0.00002 0.00004 36 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 21 22 23 24 25 21 2S 0.16069 22 5 F 1S -0.00001 2.08529 23 2S -0.00012 -0.05096 0.54718 24 2PX -0.00191 0.00000 0.00000 0.63257 25 2PY -0.00032 0.00000 0.00000 0.00000 0.88475 26 2PZ -0.00336 0.00000 0.00000 0.00000 0.00000 27 3S 0.00260 -0.04004 0.42867 0.00000 0.00000 28 3PX -0.00656 0.00000 0.00000 0.19039 0.00000 29 3PY -0.00141 0.00000 0.00000 0.00000 0.31134 30 3PZ -0.01467 0.00000 0.00000 0.00000 0.00000 31 4XX -0.00041 -0.00052 0.00733 0.00000 0.00000 32 4YY -0.00018 -0.00041 0.00261 0.00000 0.00000 33 4ZZ -0.00011 -0.00041 0.00261 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XZ -0.00003 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2PZ 0.88475 27 3S 0.00000 0.67124 28 3PX 0.00000 0.00000 0.22991 29 3PY 0.00000 0.00000 0.00000 0.44050 30 3PZ 0.31134 0.00000 0.00000 0.00000 0.44050 31 4XX 0.00000 -0.00283 0.00000 0.00000 0.00000 32 4YY 0.00000 -0.00027 0.00000 0.00000 0.00000 33 4ZZ 0.00000 -0.00027 0.00000 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4XX 0.00533 32 4YY 0.00056 0.00066 33 4ZZ 0.00056 0.00022 0.00066 34 4XY 0.00000 0.00000 0.00000 0.00099 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00099 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 4YZ 0.00000 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.69148 3 2PX 0.50915 4 2PY 0.75951 5 2PZ 0.75951 6 3S 0.57899 7 3PX 0.12107 8 3PY 0.32592 9 3PZ 0.32592 10 4XX 0.00588 11 4YY 0.00615 12 4ZZ 0.00614 13 4XY 0.01525 14 4XZ 0.01525 15 4YZ 0.00684 16 2 H 1S 0.53580 17 2S 0.32118 18 3 H 1S 0.53579 19 2S 0.32118 20 4 H 1S 0.53579 21 2S 0.32119 22 5 F 1S 1.99324 23 2S 0.94307 24 2PX 0.91058 25 2PY 1.20057 26 2PZ 1.20057 27 3S 0.97423 28 3PX 0.54706 29 3PY 0.74344 30 3PZ 0.74344 31 4XX 0.03488 32 4YY 0.00613 33 4ZZ 0.00613 34 4XY 0.00348 35 4XZ 0.00348 36 4YZ 0.00003 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.762757 0.365654 0.365648 0.365650 0.259038 2 H 0.365654 0.608623 -0.043003 -0.043004 -0.031296 3 H 0.365648 -0.043003 0.608633 -0.043006 -0.031295 4 H 0.365650 -0.043004 -0.043006 0.608635 -0.031296 5 F 0.259038 -0.031296 -0.031295 -0.031296 9.145172 Mulliken atomic charges: 1 1 C -0.118748 2 H 0.143027 3 H 0.143022 4 H 0.143021 5 F -0.310322 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.310322 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 F -0.310322 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.602722 2 H -0.049274 3 H -0.049268 4 H -0.049290 5 F -0.454889 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.454889 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 F -0.454889 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 75.1406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7138 Y= 0.0000 Z= 0.0000 Tot= 1.7138 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0142 YY= -11.6873 ZZ= -11.6874 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2179 YY= 0.1090 ZZ= 0.1089 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9523 YYY= 0.3487 ZZZ= 0.2761 XYY= -1.4852 XXY= 0.0000 XXZ= 0.0000 XZZ= -1.4853 YZZ= -0.3487 YYZ= -0.2761 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.6183 YYYY= -16.3919 ZZZZ= -16.3920 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.4074 YYYZ= 0.0000 ZZZX= 0.3226 ZZZY= 0.0000 XXYY= -10.8668 XXZZ= -10.8668 YYZZ= -5.4640 XXYZ= 0.0000 YYXZ= -0.3226 ZZXY= -0.4074 N-N= 3.726394360550D+01 E-N=-4.050908405354D+02 KE= 1.387146530119D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -24.66562 37.08346 2 (A)--O -10.25496 15.88528 3 (A)--O -1.17296 3.62295 4 (A)--O -0.69530 1.75354 5 (A)--O -0.47574 2.57828 6 (A)--O -0.47202 1.62391 7 (A)--O -0.47202 1.62397 8 (A)--O -0.33250 2.59299 9 (A)--O -0.33249 2.59294 10 (A)--V 0.10576 1.01671 11 (A)--V 0.13225 2.21106 12 (A)--V 0.16458 1.02101 13 (A)--V 0.16458 1.02100 14 (A)--V 0.51744 2.66014 15 (A)--V 0.54825 1.67590 16 (A)--V 0.54825 1.67590 17 (A)--V 0.84208 2.53559 18 (A)--V 0.84209 2.53563 19 (A)--V 0.85086 2.36967 20 (A)--V 0.95628 2.39177 21 (A)--V 1.17156 3.33033 22 (A)--V 1.26251 4.42842 23 (A)--V 1.26251 4.42841 24 (A)--V 1.52268 2.72178 25 (A)--V 1.52268 2.72178 26 (A)--V 1.80122 3.38333 27 (A)--V 1.83322 2.83478 28 (A)--V 1.83322 2.83478 29 (A)--V 2.08512 4.14520 30 (A)--V 2.18267 3.53846 31 (A)--V 2.18268 3.53848 32 (A)--V 2.43084 3.67987 33 (A)--V 2.43085 3.67988 34 (A)--V 2.97912 5.45409 35 (A)--V 4.04075 11.40903 36 (A)--V 4.21344 10.16629 Total kinetic energy from orbitals= 1.387146530119D+02 Exact polarizability: 12.725 0.000 12.843 0.000 0.000 12.843 Approx polarizability: 16.638 0.000 15.328 0.000 0.000 15.328 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043696 -0.000094370 0.000019959 2 1 -0.000000074 0.000005609 -0.000025718 3 1 -0.000030692 0.000006266 0.000011780 4 1 0.000012560 0.000031999 0.000014742 5 9 -0.000025489 0.000050496 -0.000020763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094370 RMS 0.000034695 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000044( 1) -0.000094( 6) 0.000020( 11) 2 H 0.000000( 2) 0.000006( 7) -0.000026( 12) 3 H -0.000031( 3) 0.000006( 8) 0.000012( 13) 4 H 0.000013( 4) 0.000032( 9) 0.000015( 14) 5 F -0.000025( 5) 0.000050( 10) -0.000021( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000094370 RMS 0.000034695 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. 36 basis functions, 68 primitive gaussians, 36 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.2639436055 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 The nuclear repulsion energy is now 37.2639436055 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= 738386. SCF Done: E(RB+HF-LYP) = -139.732665129 A.U. after 7 cycles Convg = 0.5783D-08 -V/T = 2.0074 S**2 = 0.0000 Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 36 NOA= 9 NOB= 9 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 652333. 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. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 25 with in-core refinement. Isotropic polarizability for W= 0.000000 12.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.66558 -10.25739 -1.17276 -0.69746 -0.47613 Alpha occ. eigenvalues -- -0.47343 -0.47343 -0.33317 -0.33317 Alpha virt. eigenvalues -- 0.10294 0.12962 0.16127 0.16128 0.51526 Alpha virt. eigenvalues -- 0.54628 0.54629 0.83908 0.83909 0.84844 Alpha virt. eigenvalues -- 0.95365 1.17331 1.26297 1.26298 1.52217 Alpha virt. eigenvalues -- 1.52217 1.80137 1.83377 1.83377 2.08320 Alpha virt. eigenvalues -- 2.18117 2.18118 2.43000 2.43000 2.97876 Alpha virt. eigenvalues -- 4.04142 4.21128 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.758401 0.364923 0.364917 0.364919 0.261224 2 H 0.364923 0.614150 -0.043744 -0.043745 -0.031449 3 H 0.364917 -0.043744 0.614161 -0.043747 -0.031448 4 H 0.364919 -0.043745 -0.043747 0.614163 -0.031449 5 F 0.261224 -0.031449 -0.031448 -0.031449 9.138328 Mulliken atomic charges: 1 1 C -0.114383 2 H 0.139867 3 H 0.139862 4 H 0.139861 5 F -0.305206 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.305206 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 F -0.305206 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.605574 2 H -0.052619 3 H -0.052625 4 H -0.052640 5 F -0.447689 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.447689 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 F -0.447689 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 75.1927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6526 Y= 0.0000 Z= 0.0000 Tot= 1.6526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0448 YY= -11.7071 ZZ= -11.7072 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2251 YY= 0.1126 ZZ= 0.1125 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1060 YYY= 0.3369 ZZZ= 0.2667 XYY= -1.5261 XXY= 0.0000 XXZ= 0.0000 XZZ= -1.5262 YZZ= -0.3368 YYZ= -0.2667 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.7562 YYYY= -16.4578 ZZZZ= -16.4579 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.3943 YYYZ= 0.0000 ZZZX= 0.3122 ZZZY= 0.0000 XXYY= -10.9141 XXZZ= -10.9142 YYZZ= -5.4860 XXYZ= 0.0000 YYXZ= -0.3122 ZZXY= -0.3943 N-N= 3.726394360550D+01 E-N=-4.050686278368D+02 KE= 1.387120340806D+02 Exact polarizability: 12.769 0.000 12.880 0.000 0.000 12.880 Approx polarizability: 16.730 0.000 15.372 0.000 0.000 15.372 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001706125 -0.000011487 0.000008928 2 1 0.000054857 0.000121061 -0.000030131 3 1 0.000052171 -0.000077984 -0.000088703 4 1 0.000051004 -0.000029096 0.000110844 5 9 0.001548093 -0.000002494 -0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706125 RMS 0.000597698 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. 36 basis functions, 68 primitive gaussians, 36 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.2639436055 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 The nuclear repulsion energy is now 37.2639436055 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= 738386. SCF Done: E(RB+HF-LYP) = -139.735213454 A.U. after 7 cycles Convg = 0.5720D-08 -V/T = 2.0073 S**2 = 0.0000 Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 36 NOA= 9 NOB= 9 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 652333. 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. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 6.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 23 with in-core refinement. Isotropic polarizability for W= 0.000000 12.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.66569 -10.25253 -1.17316 -0.69317 -0.47535 Alpha occ. eigenvalues -- -0.47066 -0.47065 -0.33180 -0.33180 Alpha virt. eigenvalues -- 0.10852 0.13494 0.16788 0.16788 0.51962 Alpha virt. eigenvalues -- 0.55021 0.55021 0.84508 0.84509 0.85327 Alpha virt. eigenvalues -- 0.95891 1.16983 1.26202 1.26203 1.52319 Alpha virt. eigenvalues -- 1.52319 1.80106 1.83266 1.83266 2.08703 Alpha virt. eigenvalues -- 2.18416 2.18417 2.43169 2.43169 2.97948 Alpha virt. eigenvalues -- 4.04007 4.21560 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.767269 0.366356 0.366351 0.366352 0.256804 2 H 0.366356 0.603149 -0.042271 -0.042272 -0.031144 3 H 0.366351 -0.042271 0.603159 -0.042274 -0.031142 4 H 0.366352 -0.042272 -0.042274 0.603161 -0.031144 5 F 0.256804 -0.031144 -0.031142 -0.031144 9.152028 Mulliken atomic charges: 1 1 C -0.123133 2 H 0.146182 3 H 0.146177 4 H 0.146176 5 F -0.315402 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.315402 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 F -0.315402 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.599730 2 H -0.045897 3 H -0.045902 4 H -0.045917 5 F -0.462014 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.462014 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 F -0.462014 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 75.0888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7748 Y= 0.0000 Z= 0.0000 Tot= 1.7748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9839 YY= -11.6677 ZZ= -11.6677 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2108 YY= 0.1054 ZZ= 0.1053 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7993 YYY= 0.3605 ZZZ= 0.2854 XYY= -1.4446 XXY= 0.0000 XXZ= 0.0000 XZZ= -1.4447 YZZ= -0.3604 YYZ= -0.2854 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.4818 YYYY= -16.3267 ZZZZ= -16.3268 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.4205 YYYZ= 0.0000 ZZZX= 0.3329 ZZZY= 0.0000 XXYY= -10.8199 XXZZ= -10.8199 YYZZ= -5.4423 XXYZ= 0.0000 YYXZ= -0.3329 ZZXY= -0.4204 N-N= 3.726394360550D+01 E-N=-4.051129728136D+02 KE= 1.387172704575D+02 Exact polarizability: 12.680 0.000 12.804 0.000 0.000 12.804 Approx polarizability: 16.549 0.000 15.285 0.000 0.000 15.285 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001918776 -0.000011517 0.000008910 2 1 -0.000072841 -0.000163433 0.000034440 3 1 -0.000075552 0.000120183 0.000125344 4 1 -0.000076760 0.000057232 -0.000167825 5 9 -0.001693623 -0.000002465 -0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918776 RMS 0.000666167 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. 36 basis functions, 68 primitive gaussians, 36 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.2639436055 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 The nuclear repulsion energy is now 37.2639436055 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= 738386. SCF Done: E(RB+HF-LYP) = -139.733939514 A.U. after 7 cycles Convg = 0.8376D-08 -V/T = 2.0073 S**2 = 0.0000 Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 36 NOA= 9 NOB= 9 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 652333. 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. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 25 with in-core refinement. Isotropic polarizability for W= 0.000000 12.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.66563 -10.25497 -1.17296 -0.69531 -0.47580 Alpha occ. eigenvalues -- -0.47225 -0.47176 -0.33278 -0.33223 Alpha virt. eigenvalues -- 0.10570 0.13218 0.16321 0.16606 0.51743 Alpha virt. eigenvalues -- 0.54746 0.54904 0.84090 0.84316 0.85094 Alpha virt. eigenvalues -- 0.95630 1.17155 1.26248 1.26253 1.52263 Alpha virt. eigenvalues -- 1.52272 1.80121 1.83317 1.83326 2.08511 Alpha virt. eigenvalues -- 2.18251 2.18282 2.43083 2.43085 2.97912 Alpha virt. eigenvalues -- 4.04075 4.21343 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.762886 0.362606 0.367656 0.366543 0.259039 2 H 0.362606 0.621715 -0.043313 -0.043724 -0.031724 3 H 0.367656 -0.043313 0.599655 -0.041980 -0.030999 4 H 0.366543 -0.043724 -0.041980 0.604702 -0.031167 5 F 0.259039 -0.031724 -0.030999 -0.031167 9.145166 Mulliken atomic charges: 1 1 C -0.118731 2 H 0.134440 3 H 0.148980 4 H 0.145626 5 F -0.310316 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.310316 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 F -0.310316 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.602678 2 H -0.056890 3 H -0.043966 4 H -0.046957 5 F -0.454865 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.454865 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 F -0.454865 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 75.1410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7137 Y= -0.0618 Z= 0.0001 Tot= 1.7148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0144 YY= -11.7042 ZZ= -11.6708 XY= -0.0474 XZ= 0.0001 YZ= 0.0131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2179 YY= 0.0923 ZZ= 0.1256 XY= -0.0474 XZ= 0.0001 YZ= 0.0131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9527 YYY= 0.2232 ZZZ= 0.2762 XYY= -1.5060 XXY= -0.0777 XXZ= 0.0001 XZZ= -1.4651 YZZ= -0.3904 YYZ= -0.2760 XYZ= 0.0161 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.6190 YYYY= -16.4708 ZZZZ= -16.3340 XXXY= -0.1020 XXXZ= 0.0002 YYYX= 0.2924 YYYZ= 0.0345 ZZZX= 0.3228 ZZZY= 0.0192 XXYY= -10.8964 XXZZ= -10.8380 YYZZ= -5.4547 XXYZ= 0.0230 YYXZ= -0.3224 ZZXY= -0.4456 N-N= 3.726394360550D+01 E-N=-4.050907650557D+02 KE= 1.387146390651D+02 Exact polarizability: 12.724 0.038 12.877 0.000 -0.027 12.808 Approx polarizability: 16.639 0.049 15.367 0.000 -0.030 15.290 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099094 -0.000818448 0.000012806 2 1 0.000071909 0.000273978 -0.000083530 3 1 -0.000071580 0.000108516 0.000211532 4 1 -0.000041213 -0.000040754 -0.000139697 5 9 -0.000058211 0.000476708 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818448 RMS 0.000268603 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. 36 basis functions, 68 primitive gaussians, 36 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.2639436055 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 The nuclear repulsion energy is now 37.2639436055 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= 738386. SCF Done: E(RB+HF-LYP) = -139.733939490 A.U. after 7 cycles Convg = 0.8228D-08 -V/T = 2.0073 S**2 = 0.0000 Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 36 NOA= 9 NOB= 9 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 652333. 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. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 25 with in-core refinement. Isotropic polarizability for W= 0.000000 12.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.66563 -10.25497 -1.17296 -0.69531 -0.47579 Alpha occ. eigenvalues -- -0.47228 -0.47173 -0.33277 -0.33223 Alpha virt. eigenvalues -- 0.10570 0.13218 0.16311 0.16615 0.51743 Alpha virt. eigenvalues -- 0.54747 0.54903 0.84097 0.84308 0.85096 Alpha virt. eigenvalues -- 0.95630 1.17155 1.26249 1.26252 1.52263 Alpha virt. eigenvalues -- 1.52272 1.80121 1.83317 1.83326 2.08511 Alpha virt. eigenvalues -- 2.18251 2.18283 2.43083 2.43084 2.97912 Alpha virt. eigenvalues -- 4.04075 4.21343 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.762885 0.368497 0.363552 0.364756 0.259039 2 H 0.368497 0.595783 -0.042687 -0.042286 -0.030871 3 H 0.363552 -0.042687 0.617720 -0.044044 -0.031593 4 H 0.364756 -0.042286 -0.044044 0.612569 -0.031426 5 F 0.259039 -0.030871 -0.031593 -0.031426 9.145166 Mulliken atomic charges: 1 1 C -0.118730 2 H 0.151565 3 H 0.137051 4 H 0.140430 5 F -0.310316 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.310316 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 F -0.310316 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.602679 2 H -0.041674 3 H -0.054567 4 H -0.051574 5 F -0.454865 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.454865 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 F -0.454865 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 75.1410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7137 Y= 0.0616 Z= 0.0001 Tot= 1.7148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0144 YY= -11.6710 ZZ= -11.7041 XY= 0.0471 XZ= 0.0001 YZ= -0.0132 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2179 YY= 0.1255 ZZ= 0.0924 XY= 0.0471 XZ= 0.0001 YZ= -0.0132 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9527 YYY= 0.4734 ZZZ= 0.2762 XYY= -1.4652 XXY= 0.0773 XXZ= 0.0001 XZZ= -1.5058 YZZ= -0.3070 YYZ= -0.2760 XYZ= -0.0161 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.6190 YYYY= -16.3158 ZZZZ= -16.4506 XXXY= 0.1014 XXXZ= 0.0002 YYYX= 0.5215 YYYZ= -0.0344 ZZZX= 0.3228 ZZZY= -0.0194 XXYY= -10.8383 XXZZ= -10.8961 YYZZ= -5.4738 XXYZ= -0.0230 YYXZ= -0.3224 ZZXY= -0.3692 N-N= 3.726394360550D+01 E-N=-4.050907645128D+02 KE= 1.387146390245D+02 Exact polarizability: 12.724 -0.038 12.808 0.000 0.027 12.877 Approx polarizability: 16.639 -0.049 15.291 0.000 0.030 15.367 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099058 0.000785642 0.000012796 2 1 -0.000092753 -0.000293797 0.000085193 3 1 0.000043164 -0.000076777 -0.000177990 4 1 0.000008760 0.000066081 0.000081107 5 9 -0.000058229 -0.000481149 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785642 RMS 0.000260095 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. 36 basis functions, 68 primitive gaussians, 36 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.2639436055 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 The nuclear repulsion energy is now 37.2639436189 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= 738386. SCF Done: E(RB+HF-LYP) = -139.733939527 A.U. after 7 cycles Convg = 0.8222D-08 -V/T = 2.0073 S**2 = 0.0000 Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 36 NOA= 9 NOB= 9 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 652333. 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. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 25 with in-core refinement. Isotropic polarizability for W= 0.000000 12.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.66563 -10.25497 -1.17296 -0.69531 -0.47579 Alpha occ. eigenvalues -- -0.47225 -0.47176 -0.33277 -0.33223 Alpha virt. eigenvalues -- 0.10570 0.13218 0.16320 0.16607 0.51743 Alpha virt. eigenvalues -- 0.54746 0.54904 0.84090 0.84316 0.85094 Alpha virt. eigenvalues -- 0.95630 1.17155 1.26249 1.26253 1.52263 Alpha virt. eigenvalues -- 1.52272 1.80121 1.83317 1.83326 2.08511 Alpha virt. eigenvalues -- 2.18252 2.18282 2.43083 2.43085 2.97912 Alpha virt. eigenvalues -- 4.04075 4.21343 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.762886 0.366327 0.367811 0.362667 0.259040 2 H 0.366327 0.605674 -0.041998 -0.043782 -0.031200 3 H 0.367811 -0.041998 0.598942 -0.043237 -0.030975 4 H 0.362667 -0.043782 -0.043237 0.621457 -0.031715 5 F 0.259040 -0.031200 -0.030975 -0.031715 9.145166 Mulliken atomic charges: 1 1 C -0.118730 2 H 0.144979 3 H 0.149456 4 H 0.134611 5 F -0.310316 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.310316 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 F -0.310316 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.602679 2 H -0.047516 3 H -0.043544 4 H -0.056754 5 F -0.454865 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.454865 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 F -0.454865 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 75.1410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7137 Y= 0.0001 Z= -0.0618 Tot= 1.7148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0144 YY= -11.6742 ZZ= -11.7008 XY= 0.0001 XZ= -0.0473 YZ= 0.0166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2179 YY= 0.1223 ZZ= 0.0956 XY= 0.0001 XZ= -0.0473 YZ= 0.0166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9527 YYY= 0.3489 ZZZ= 0.1507 XYY= -1.4692 XXY= 0.0002 XXZ= -0.0776 XZZ= -1.5018 YZZ= -0.3485 YYZ= -0.3178 XYZ= 0.0204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.6190 YYYY= -16.3460 ZZZZ= -16.4547 XXXY= 0.0003 XXXZ= -0.1020 YYYX= 0.4077 YYYZ= 0.0243 ZZZX= 0.2077 ZZZY= 0.0436 XXYY= -10.8440 XXZZ= -10.8904 YYZZ= -5.4567 XXYZ= 0.0290 YYXZ= -0.3608 ZZXY= -0.4072 N-N= 3.726394361893D+01 E-N=-4.050907644921D+02 KE= 1.387146390421D+02 Exact polarizability: 12.724 0.000 12.815 0.038 -0.034 12.870 Approx polarizability: 16.639 0.000 15.298 0.049 -0.038 15.359 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099076 -0.000006610 -0.000797006 2 1 -0.000031113 -0.000106655 -0.000067351 3 1 -0.000076012 0.000214013 0.000134960 4 1 0.000066237 -0.000098006 0.000251133 5 9 -0.000058189 -0.000002742 0.000478264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797006 RMS 0.000263431 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. 36 basis functions, 68 primitive gaussians, 36 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.2639436055 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 The nuclear repulsion energy is now 37.2639435921 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= 738386. SCF Done: E(RB+HF-LYP) = -139.733939477 A.U. after 7 cycles Convg = 0.8381D-08 -V/T = 2.0073 S**2 = 0.0000 Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 36 NOA= 9 NOB= 9 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 652333. 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. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 25 with in-core refinement. Isotropic polarizability for W= 0.000000 12.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.66563 -10.25497 -1.17296 -0.69531 -0.47579 Alpha occ. eigenvalues -- -0.47228 -0.47173 -0.33278 -0.33223 Alpha virt. eigenvalues -- 0.10570 0.13218 0.16313 0.16614 0.51743 Alpha virt. eigenvalues -- 0.54746 0.54903 0.84096 0.84308 0.85096 Alpha virt. eigenvalues -- 0.95630 1.17155 1.26249 1.26253 1.52263 Alpha virt. eigenvalues -- 1.52272 1.80121 1.83317 1.83326 2.08511 Alpha virt. eigenvalues -- 2.18251 2.18283 2.43083 2.43084 2.97912 Alpha virt. eigenvalues -- 4.04075 4.21343 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.762886 0.364990 0.363379 0.368438 0.259039 2 H 0.364990 0.611561 -0.044019 -0.042229 -0.031394 3 H 0.363379 -0.044019 0.618456 -0.042768 -0.031617 4 H 0.368438 -0.042229 -0.042768 0.596054 -0.030880 5 F 0.259039 -0.031394 -0.031617 -0.030880 9.145166 Mulliken atomic charges: 1 1 C -0.118731 2 H 0.141091 3 H 0.136570 4 H 0.151385 5 F -0.310316 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.310316 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 F -0.310316 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.602678 2 H -0.050970 3 H -0.054995 4 H -0.041848 5 F -0.454865 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.454865 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 F -0.454865 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 75.1410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7137 Y= 0.0001 Z= 0.0616 Tot= 1.7148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0144 YY= -11.7005 ZZ= -11.6745 XY= 0.0001 XZ= 0.0471 YZ= -0.0166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2179 YY= 0.0960 ZZ= 0.1220 XY= 0.0001 XZ= 0.0471 YZ= -0.0166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9527 YYY= 0.3489 ZZZ= 0.4009 XYY= -1.5015 XXY= 0.0002 XXZ= 0.0773 XZZ= -1.4695 YZZ= -0.3485 YYZ= -0.2344 XYZ= -0.0204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.6190 YYYY= -16.4384 ZZZZ= -16.3320 XXXY= 0.0003 XXXZ= 0.1015 YYYX= 0.4077 YYYZ= -0.0244 ZZZX= 0.4368 ZZZY= -0.0435 XXYY= -10.8899 XXZZ= -10.8444 YYZZ= -5.4719 XXYZ= -0.0290 YYXZ= -0.2844 ZZXY= -0.4072 N-N= 3.726394359207D+01 E-N=-4.050907650768D+02 KE= 1.387146390479D+02 Exact polarizability: 12.724 0.000 12.869 -0.038 0.034 12.815 Approx polarizability: 16.639 0.000 15.359 -0.049 0.038 15.299 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099076 -0.000006591 0.000807081 2 1 0.000006261 0.000062049 0.000069694 3 1 0.000047938 -0.000175508 -0.000110512 4 1 -0.000095024 0.000122786 -0.000286603 5 9 -0.000058251 -0.000002737 -0.000479660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807081 RMS 0.000265207 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= 2 J= 1 Difference= 5.3624965612D-05 Isotropic polarizability= 12.80 Bohr**3. 1 2 3 1 0.127243D+02 2 -0.156145D-03 0.128420D+02 3 0.107739D-04 0.887622D-05 0.128420D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.3895019614D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 10 D= 1.2706575180D-04 Max difference in off-diagonal hyperpolarizabilities= 6.5771483593D-04 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.234514D+02 K= 2 block: 1 2 1 -0.973140D-03 2 0.201470D+02 0.181500D+02 K= 3 block: 1 2 3 1 -0.733326D-03 2 0.924091D-03 -0.143742D+02 3 0.201471D+02 -0.181520D+02 0.143721D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0013 -0.0010 -0.0001 7.6236 10.8891 26.8107 Low frequencies --- 1092.4462 1205.0919 1205.3874 Diagonal vibrational polarizability: 2.2697461 0.1771318 0.1771430 Diagonal vibrational hyperpolarizability: 10.8240284 -2.9623095 -2.3466403 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 -- 1092.4462 1205.0919 1205.3874 Red. masses -- 7.3926 1.2551 1.2551 Frc consts -- 5.1981 1.0739 1.0745 IR Inten -- 91.8431 0.7450 0.7459 Raman Activ -- 4.5402 7.4623 7.4603 Depolar (P) -- 0.5613 0.7500 0.7500 Depolar (U) -- 0.7190 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.55 0.00 0.00 0.00 0.09 0.10 0.00 0.10 -0.09 2 1 0.42 0.02 0.00 0.36 -0.11 -0.22 0.66 -0.08 0.15 3 1 0.42 -0.01 -0.01 -0.75 -0.08 -0.10 -0.02 -0.20 0.18 4 1 0.42 -0.01 0.02 0.39 -0.20 -0.13 -0.64 -0.17 0.06 5 9 -0.41 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 0.04 4 5 6 A A A Frequencies -- 1523.3880 1523.6320 1531.7735 Red. masses -- 1.0526 1.0526 1.1558 Frc consts -- 1.4392 1.4397 1.5978 IR Inten -- 1.4253 1.4273 9.1705 Raman Activ -- 18.3181 18.3170 6.5826 Depolar (P) -- 0.7500 0.7500 0.7223 Depolar (U) -- 0.8571 0.8571 0.8388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 0.02 -0.06 -0.11 0.00 0.00 2 1 0.28 -0.04 0.39 -0.16 0.21 0.60 0.53 -0.21 0.05 3 1 -0.28 0.18 -0.34 -0.16 -0.52 0.38 0.53 0.15 0.16 4 1 0.00 0.70 0.22 0.33 0.04 -0.14 0.53 0.06 -0.20 5 9 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 7 8 9 A A A Frequencies -- 3038.3470 3111.9434 3112.1289 Red. masses -- 1.0278 1.1075 1.1075 Frc consts -- 5.5901 6.3194 6.3201 IR Inten -- 32.0968 52.8279 52.8261 Raman Activ -- 115.0837 56.7429 56.7399 Depolar (P) -- 0.0361 0.7500 0.7500 Depolar (U) -- 0.0697 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.06 0.08 0.00 -0.08 0.06 2 1 0.18 0.53 -0.12 -0.11 -0.32 0.09 0.23 0.68 -0.14 3 1 0.18 -0.37 -0.40 0.25 -0.52 -0.56 -0.02 0.03 0.06 4 1 0.18 -0.16 0.52 -0.15 0.15 -0.42 -0.21 0.17 -0.61 5 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 9 and mass 18.99840 Molecular mass: 34.02188 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 11.51752 70.53584 70.53599 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.52018 1.22794 1.22794 Rotational constants (GHZ): 156.69526 25.58616 25.58611 Zero-point vibrational energy 103741.0 (Joules/Mol) 24.79469 (Kcal/Mol) Vibrational temperatures: 1571.78 1733.86 1734.28 2191.81 2192.16 (Kelvin) 2203.88 4371.50 4477.39 4477.65 Zero-point correction= 0.039513 (Hartree/Particle) Thermal correction to Energy= 0.042417 Thermal correction to Enthalpy= 0.043361 Thermal correction to Gibbs Free Energy= 0.017053 Sum of electronic and zero-point Energies= -139.694404 Sum of electronic and thermal Energies= -139.691499 Sum of electronic and thermal Enthalpies= -139.690555 Sum of electronic and thermal Free Energies= -139.716863 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 26.617 6.856 55.370 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.504 Rotational 0.889 2.981 18.689 Vibrational 24.840 0.895 0.177 Q Log10(Q) Ln(Q) Total Bot 0.143241D-07 -7.843932 -18.061321 Total V=0 0.214132D+11 10.330681 23.787273 Vib (Bot) 0.677703D-18 -18.168961 -41.835578 Vib (V=0) 0.101310D+01 0.005653 0.013016 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779996D+07 6.892093 15.869630 Rotational 0.270979D+04 3.432936 7.904628 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043696 -0.000094370 0.000019959 2 1 -0.000000074 0.000005609 -0.000025718 3 1 -0.000030692 0.000006266 0.000011780 4 1 0.000012560 0.000031999 0.000014742 5 9 -0.000025489 0.000050496 -0.000020763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094370 RMS 0.000034695 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000044( 1) -0.000094( 6) 0.000020( 11) 2 H 0.000000( 2) 0.000006( 7) -0.000026( 12) 3 H -0.000031( 3) 0.000006( 8) 0.000012( 13) 4 H 0.000013( 4) 0.000032( 9) 0.000015( 14) 5 F -0.000025( 5) 0.000050( 10) -0.000021( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000094370 RMS 0.000034695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.57417 Y1 0.03524 0.52750 Z1 -0.01299 0.02428 0.58414 X2 -0.05593 -0.00157 0.00655 0.05203 Y2 -0.00158 -0.05387 -0.01226 -0.00551 0.05934 Z2 0.00306 -0.00577 -0.31251 0.00150 -0.00276 X3 -0.27675 -0.00596 0.08719 0.00244 -0.00207 Y3 -0.01203 -0.05385 0.00291 0.00047 0.00291 Z3 0.09068 0.00060 -0.09163 0.03143 0.00130 X4 -0.13017 -0.10919 -0.05061 0.00202 0.00075 Y4 -0.10314 -0.20043 -0.07107 -0.00179 0.00332 Z4 -0.05061 -0.07527 -0.09164 -0.01843 -0.02547 X5 -0.11132 0.08149 -0.03014 -0.00056 0.00841 Y5 0.08150 -0.21935 0.05615 0.00840 -0.01170 Z5 -0.03014 0.05615 -0.08835 -0.02105 0.03919 Z2 X3 Y3 Z3 X4 Z2 0.33769 X3 0.00043 0.30245 Y3 -0.00240 -0.00452 0.05932 Z3 -0.00970 -0.09390 -0.00419 0.08721 X4 0.00177 -0.01375 -0.02355 -0.01243 0.12939 Y4 -0.00168 -0.00221 0.00332 -0.00108 0.11022 Z4 -0.00967 0.00777 0.00977 0.00609 0.05537 X5 -0.00676 -0.01439 0.03962 -0.01578 0.01252 Y5 0.01260 0.01476 -0.01170 0.00337 0.02177 Z5 -0.00581 -0.00149 -0.00609 0.00803 0.00591 Y4 Z4 X5 Y5 Z5 Y4 0.23241 Z4 0.07596 0.08721 X5 -0.00309 0.00590 0.11375 Y5 -0.03862 0.01501 -0.12643 0.28137 Z5 -0.00213 0.00802 0.04678 -0.08712 0.07811 Eigenvalues --- 0.09003 0.09006 0.13099 0.13102 0.14089 Eigenvalues --- 0.35304 0.75628 0.75638 0.76040 Angle between quadratic step and forces= 18.11 degrees. Linear search not attempted -- first point. TrRot= 0.000005 -0.000010 -0.000003 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.53559 0.00004 0.00000 0.00005 0.00006 0.53564 Y1 -0.99755 -0.00009 0.00000 -0.00012 -0.00013 -0.99768 Z1 0.36904 0.00002 0.00000 0.00002 0.00002 0.36906 X2 0.56234 0.00000 0.00000 0.00001 0.00001 0.56236 Y2 -1.04729 0.00001 0.00000 0.00000 -0.00001 -1.04730 Z2 2.44025 -0.00003 0.00000 -0.00006 -0.00006 2.44019 X3 2.48065 -0.00003 0.00000 -0.00005 -0.00005 2.48061 Y3 -1.04716 0.00001 0.00000 0.00004 0.00003 -1.04713 Z3 -0.34332 0.00001 0.00000 0.00004 0.00004 -0.34329 X4 -0.49777 0.00001 0.00000 0.00000 0.00000 -0.49777 Y4 -2.64620 0.00003 0.00000 0.00006 0.00005 -2.64615 Z4 -0.34322 0.00001 0.00000 0.00003 0.00003 -0.34320 X5 -0.63986 -0.00003 0.00000 -0.00003 -0.00002 -0.63989 Y5 1.19177 0.00005 0.00000 0.00006 0.00005 1.19182 Z5 -0.44088 -0.00002 0.00000 -0.00002 -0.00003 -0.44091 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000129 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.237872D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H3F1|PCUSER|10-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Fluoromethane (CH3F)||0,1|C,0.283 4202664,-0.5278789534,0.1952875588|H,0.2975794988,-0.5542021526,1.2913 261685|H,1.3127059953,-0.5541334285,-0.1816795584|H,-0.2634102388,-1.4 003090991,-0.1816266593|F,-0.3385999958,0.6306573821,-0.2333051216||Ve rsion=x86-Win32-G03RevB.04|State=1-A|HF=-139.7339166|RMSD=6.684e-009|R MSF=3.469e-005|Dipole=0.3032547,-0.5648164,0.2089525|DipoleDeriv=0.532 5906,-0.2014407,0.0745465,-0.2013931,0.7997113,-0.1388241,0.0744898,-0 .1388171,0.4758638,0.0337699,0.0235026,0.0020143,0.0235055,0.0025763,- 0.0038027,-0.0133152,0.0248589,-0.184169,-0.1602814,0.0315578,0.060582 5,0.0048204,0.0025763,0.0233235,0.0759468,0.0131339,0.0098997,-0.03040 8,-0.0813086,-0.0528997,-0.0545547,-0.1273499,-0.0375912,-0.0529113,-0 .0560554,0.0098868,-0.3756711,0.2276889,-0.0842436,0.227622,-0.677514, 0.1568945,-0.0842101,0.1568797,-0.3114813|Polar=12.8182451,0.0443006,1 2.7594545,-0.0164721,0.0306713,12.8306281|PolarDeriv=-4.2319113,0.9625 781,2.2519393,2.2655564,0.4117774,-0.5920334,1.4145741,2.4948635,2.274 0228,0.4118077,1.7194353,1.1018548,2.0980984,0.4117164,1.5520614,-0.34 9115,0.6496675,-5.4218979,0.5926951,-0.371658,-0.5722739,2.0902988,-0. 351933,0.2662275,0.2776619,-0.2236311,-0.3157641,-0.35196,2.5568116,-0 .4955661,0.24005,-0.1546865,0.4451899,0.2154634,-0.4009472,8.7827924,7 .9344896,-0.5653667,0.2123179,-1.9113396,-0.0808738,0.803413,-0.631526 8,2.3097377,-0.3153817,-0.0055209,-1.1192695,0.4137794,-1.2051864,-0.2 779874,-0.6933457,2.5143249,-0.2067707,-1.204259,-2.5621738,-2.4717156 ,-1.1500441,-1.4007038,-0.3439129,-0.788557,-0.7596713,-2.3641991,-6.5 537689,-0.4192528,-1.6295355,-0.440768,-1.1053855,-0.34396,-0.79275,-1 .2168424,-2.2098268,-1.2040134,-1.7330995,2.4461622,-0.7419392,-1.0438 117,0.3649423,0.3109498,-0.3010379,-2.216771,4.9108919,0.364926,-1.527 4418,-0.5793001,-0.0275765,0.3649175,-0.5111556,-1.1638309,2.1678773,- 0.952622|HyperPolar=31.6501976,-12.5527261,-7.3747322,-32.6588726,-12. 6914086,-5.7362769,-5.0841391,4.3973344,-8.1853508,37.5272509|PG=C01 [ X(C1H3F1)]|NImag=0||0.57417446,0.03524222,0.52749532,-0.01299468,0.024 27913,0.58413909,-0.05592699,-0.00157182,0.00654999,0.05202592,-0.0015 7648,-0.05386886,-0.01226364,-0.00551387,0.05933840,0.00306472,-0.0057 6564,-0.31251064,0.00150423,-0.00275800,0.33769443,-0.27675299,-0.0059 6278,0.08719425,0.00244414,-0.00207202,0.00042700,0.30244829,-0.012025 54,-0.05384567,0.00290978,0.00047236,0.00291210,-0.00239749,-0.0045166 5,0.05931544,0.09067905,0.00059969,-0.09163241,0.03143421,0.00129576,- 0.00969739,-0.09389772,-0.00418806,0.08721178,-0.13017336,-0.10919498, -0.05060917,0.00201686,0.00075375,0.00176514,-0.01375300,-0.02354923,- 0.01243273,0.12938781,-0.10313621,-0.20043194,-0.07107110,-0.00178657, 0.00332003,-0.00167531,-0.00220783,0.00331893,-0.00107921,0.11021613,0 .23241091,-0.05060613,-0.07526542,-0.09164353,-0.01843497,-0.02546727, -0.00967425,0.00776978,0.00976779,0.00608608,0.05536797,0.07595647,0.0 8720903,-0.11132112,0.08148736,-0.03014040,-0.00055992,0.00840861,-0.0 0676109,-0.01438643,0.03961906,-0.01578281,0.01252169,-0.00308552,0.00 590335,0.11374578,0.08149601,-0.21934884,0.05614582,0.00839989,-0.0117 0167,0.01259645,0.01475928,-0.01170080,0.00337182,0.02177433,-0.038617 94,0.01500844,-0.12642951,0.28136925,-0.03014297,0.05615224,-0.0883525 1,-0.02105345,0.03919315,-0.00581215,-0.00149332,-0.00609202,0.0080319 5,0.00590879,-0.00213085,0.00802268,0.04678095,-0.08712252,0.07811002| |-0.00004370,0.00009437,-0.00001996,0.00000007,-0.00000561,0.00002572, 0.00003069,-0.00000627,-0.00001178,-0.00001256,-0.00003200,-0.00001474 ,0.00002549,-0.00005050,0.00002076|||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 2 minutes 50.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 13:19:07 2010.