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= 2948. 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; ------------------ Allene (CH2=C=CH2) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.03175 -0.00856 0.80204 H 1.08253 0.64334 1.67192 H 1.8803 -0.66802 0.63078 C -0.00015 0. 0.00019 C -1.0317 0.00856 -0.80211 H -1.07503 0.66809 -1.66662 H -1.88721 -0.64337 -0.63684 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 1.031748 -0.008563 0.802043 2 1 0 1.082531 0.643335 1.671916 3 1 0 1.880301 -0.668016 0.630782 4 6 0 -0.000148 -0.000002 0.000190 5 6 0 -1.031700 0.008559 -0.802105 6 1 0 -1.075027 0.668092 -1.666623 7 1 0 -1.887211 -0.643373 -0.636839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088223 0.000000 3 H 1.088233 1.854734 0.000000 4 C 1.306848 2.093023 2.092839 0.000000 5 C 2.613695 3.315674 3.315218 1.306848 0.000000 6 H 3.315218 3.975111 3.974571 2.092840 1.088233 7 H 3.315673 3.975592 3.975125 2.093022 1.088223 6 7 6 H 0.000000 7 H 1.854735 0.000000 Stoichiometry C3H4 Framework group C1[X(C3H4)] 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 -1.306847 -0.000036 -0.000015 2 1 0 -1.876556 0.654248 0.656928 3 1 0 -1.875964 -0.654745 -0.657064 4 6 0 0.000000 0.000240 -0.000002 5 6 0 1.306848 -0.000043 0.000011 6 1 0 1.875961 -0.657287 0.654527 7 1 0 1.876558 0.656816 -0.654355 --------------------------------------------------------------------- Rotational constants (GHZ): 145.7701540 8.8798003 8.8797549 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.469583785108 -0.000068128250 -0.000028445119 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 -2.469583785108 -0.000068128250 -0.000028445119 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 -2.469583785108 -0.000068128250 -0.000028445119 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.469583785108 -0.000068128250 -0.000028445119 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -3.546176347401 1.236348692609 1.241414695592 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 -3.546176347401 1.236348692609 1.241414695592 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -3.545057787234 -1.237288070988 -1.241671746440 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 -3.545057787234 -1.237288070988 -1.241671746440 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 0.000000000000 0.000454242167 -0.000003111820 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 C4 Shell 10 SP 3 bf 21 - 24 0.000000000000 0.000454242167 -0.000003111820 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 C4 Shell 11 SP 1 bf 25 - 28 0.000000000000 0.000454242167 -0.000003111820 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 0.000000000000 0.000454242167 -0.000003111820 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.469583954564 -0.000081230065 0.000020167856 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 C5 Shell 14 SP 3 bf 36 - 39 2.469583954564 -0.000081230065 0.000020167856 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 C5 Shell 15 SP 1 bf 40 - 43 2.469583954564 -0.000081230065 0.000020167856 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.469583954564 -0.000081230065 0.000020167856 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.545051657767 -1.242091949789 1.236877699222 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 3.545051657767 -1.242091949789 1.236877699222 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.546181002502 1.241202025056 -1.236552313878 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 3.546181002502 1.241202025056 -1.236552313878 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 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.1158823225 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= 3.05D+03 ExpMxC= 4.57D+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) 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) (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= 1614976. 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) = -116.657676353 A.U. after 11 cycles Convg = 0.8317D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 53 NOA= 11 NOB= 11 NVA= 42 NVB= 42 **** Warning!!: The largest alpha MO coefficient is 0.13620631D+02 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. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.76D-15 Conv= 1.00D-12. Inverted reduced A of dimension 115 with in-core refinement. Isotropic polarizability for W= 0.000000 30.55 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) 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20522 -10.19067 -10.19062 -0.78629 -0.70035 Alpha occ. eigenvalues -- -0.52066 -0.44972 -0.43993 -0.43992 -0.26297 Alpha occ. eigenvalues -- -0.26296 Alpha virt. eigenvalues -- 0.02064 0.02065 0.12620 0.13977 0.21303 Alpha virt. eigenvalues -- 0.21303 0.30970 0.33049 0.43009 0.53972 Alpha virt. eigenvalues -- 0.53972 0.65219 0.65582 0.65582 0.67692 Alpha virt. eigenvalues -- 0.84956 0.84958 0.86964 0.86965 0.91924 Alpha virt. eigenvalues -- 0.93852 1.04930 1.17871 1.18812 1.49034 Alpha virt. eigenvalues -- 1.61378 1.61380 1.63787 1.66919 1.93216 Alpha virt. eigenvalues -- 2.08138 2.09684 2.11211 2.11213 2.26653 Alpha virt. eigenvalues -- 2.45720 2.83030 2.83032 3.20775 4.08274 Alpha virt. eigenvalues -- 4.20069 4.56927 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.20522 -10.19067 -10.19062 -0.78629 -0.70035 1 1 C 1S 0.03611 -0.70180 0.70116 -0.12061 -0.14766 2 2S 0.00105 -0.03483 0.03502 0.23133 0.28271 3 2PX -0.00110 -0.00028 0.00029 0.09339 0.04181 4 2PY 0.00000 0.00000 0.00000 0.00001 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S 0.00324 0.00899 -0.01004 0.17018 0.33942 7 3PX 0.00182 0.00060 -0.00125 0.00563 0.03792 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 10 4XX -0.00120 0.00643 -0.00639 0.00884 0.00264 11 4YY -0.00055 0.00686 -0.00681 -0.00684 -0.00656 12 4ZZ -0.00055 0.00685 -0.00681 -0.00679 -0.00649 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 0.00001 -0.00014 0.00011 0.00694 0.01090 16 2 H 1S -0.00010 0.00025 -0.00018 0.05854 0.09334 17 2S 0.00031 -0.00151 0.00149 0.00829 0.02692 18 3 H 1S -0.00010 0.00025 -0.00018 0.05855 0.09334 19 2S 0.00031 -0.00151 0.00149 0.00829 0.02693 20 4 C 1S 0.99128 -0.00001 -0.05195 -0.17007 0.00000 21 2S 0.04883 0.00000 -0.00340 0.33233 0.00000 22 2PX 0.00000 -0.00079 0.00000 0.00000 -0.28694 23 2PY 0.00000 0.00000 0.00000 -0.00005 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 25 3S -0.01152 0.00000 0.00836 0.20732 0.00000 26 3PX 0.00000 0.00257 0.00000 0.00000 0.08860 27 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 29 4XX -0.00765 0.00000 -0.00011 0.01148 0.00000 30 4YY -0.01014 0.00000 0.00024 -0.01678 0.00000 31 4ZZ -0.01014 0.00000 0.00024 -0.01678 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00009 0.00000 0.00000 -0.00029 35 5 C 1S 0.03611 0.70206 0.70090 -0.12061 0.14766 36 2S 0.00105 0.03485 0.03501 0.23133 -0.28271 37 2PX 0.00110 -0.00028 -0.00029 -0.09339 0.04181 38 2PY 0.00000 0.00000 0.00000 0.00001 -0.00001 39 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 40 3S 0.00324 -0.00900 -0.01003 0.17018 -0.33942 41 3PX -0.00182 0.00060 0.00125 -0.00563 0.03792 42 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 44 4XX -0.00120 -0.00643 -0.00639 0.00884 -0.00264 45 4YY -0.00055 -0.00686 -0.00681 -0.00679 0.00649 46 4ZZ -0.00055 -0.00686 -0.00681 -0.00684 0.00656 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ -0.00001 -0.00014 -0.00011 -0.00694 0.01090 50 6 H 1S -0.00010 -0.00025 -0.00018 0.05855 -0.09334 51 2S 0.00031 0.00151 0.00149 0.00829 -0.02693 52 7 H 1S -0.00010 -0.00025 -0.00018 0.05854 -0.09334 53 2S 0.00031 0.00151 0.00149 0.00829 -0.02692 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.52066 -0.44972 -0.43993 -0.43992 -0.26297 1 1 C 1S 0.06434 -0.00269 0.00000 0.00000 0.00000 2 2S -0.13171 0.01673 0.00000 0.00000 0.00001 3 2PX 0.27170 -0.34806 -0.00006 0.00014 0.00008 4 2PY 0.00004 0.00001 0.24936 0.18819 -0.26859 5 2PZ -0.00002 0.00014 0.18238 0.25505 0.15180 6 3S -0.14518 -0.24861 0.00000 0.00017 0.00002 7 3PX 0.09443 -0.24217 -0.00002 0.00013 0.00003 8 3PY 0.00001 -0.00007 0.09831 0.06798 -0.17630 9 3PZ -0.00001 0.00003 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0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 40 3S 0.00018 0.00018 0.00000 0.00000 0.00000 41 3PX 0.00029 0.00029 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00020 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00020 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21150 17 2S 0.10075 0.12431 18 3 H 1S -0.00043 -0.00759 0.21150 19 2S -0.00759 -0.02509 0.10075 0.12430 20 4 C 1S 0.00000 0.00027 0.00000 0.00027 2.05887 21 2S -0.00028 -0.00410 -0.00028 -0.00410 -0.01719 22 2PX -0.00070 -0.00539 -0.00070 -0.00539 0.00000 23 2PY 0.00000 -0.00104 0.00000 -0.00104 0.00000 24 2PZ 0.00000 -0.00104 0.00000 -0.00104 0.00000 25 3S -0.00247 -0.00790 -0.00247 -0.00790 -0.02657 26 3PX 0.00871 0.01560 0.00871 0.01559 0.00000 27 3PY -0.00071 -0.00350 -0.00072 -0.00350 0.00000 28 3PZ -0.00072 -0.00353 -0.00072 -0.00353 0.00000 29 4XX 0.00006 0.00019 0.00006 0.00019 -0.00135 30 4YY 0.00000 0.00010 0.00000 0.00010 -0.00095 31 4ZZ 0.00000 0.00010 0.00000 0.00010 -0.00095 32 4XY 0.00006 0.00023 0.00006 0.00023 0.00000 33 4XZ 0.00006 0.00023 0.00006 0.00023 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00004 0.00000 0.00004 -0.00111 37 2PX 0.00000 0.00014 0.00000 0.00014 -0.00500 38 2PY 0.00000 -0.00013 0.00000 -0.00013 0.00000 39 2PZ 0.00000 -0.00013 0.00000 -0.00013 0.00000 40 3S 0.00018 0.00194 0.00018 0.00194 -0.00100 41 3PX 0.00033 0.00227 0.00033 0.00226 -0.00287 42 3PY -0.00010 -0.00102 -0.00010 -0.00103 0.00000 43 3PZ -0.00010 -0.00103 -0.00010 -0.00103 0.00000 44 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00049 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00003 0.00000 -0.00003 0.00027 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00003 0.00000 -0.00003 0.00027 21 22 23 24 25 21 2S 0.35485 22 2PX 0.00000 0.46740 23 2PY 0.00000 0.00000 0.33175 24 2PZ 0.00000 0.00000 0.00000 0.33175 25 3S 0.19469 0.00000 0.00000 0.00000 0.16860 26 3PX 0.00000 -0.14625 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.10880 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.10880 0.00000 29 4XX 0.00198 0.00000 0.00000 0.00000 0.00105 30 4YY -0.01213 0.00000 0.00000 0.00000 -0.00671 31 4ZZ -0.01213 0.00000 0.00000 0.00000 -0.00671 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 C 1S -0.00113 -0.00415 0.00000 0.00000 -0.00089 36 2S 0.01935 0.04521 0.00000 0.00000 0.01621 37 2PX 0.06063 0.10218 0.00000 0.00000 0.03848 38 2PY 0.00000 0.00000 0.02607 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.02620 0.00000 40 3S 0.01494 0.10032 0.00000 0.00000 0.00684 41 3PX 0.02970 0.03251 0.00000 0.00000 0.02460 42 3PY 0.00000 0.00000 0.03403 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.03424 0.00000 44 4XX 0.00421 0.00329 0.00000 0.00000 0.00305 45 4YY -0.00078 -0.00178 0.00000 0.00000 -0.00143 46 4ZZ -0.00078 -0.00178 0.00000 0.00000 -0.00142 47 4XY 0.00000 0.00000 0.00286 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00286 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S -0.00028 -0.00070 0.00000 0.00000 -0.00247 51 2S -0.00410 -0.00539 -0.00105 -0.00104 -0.00790 52 7 H 1S -0.00028 -0.00070 0.00000 0.00000 -0.00247 53 2S -0.00410 -0.00539 -0.00104 -0.00104 -0.00790 26 27 28 29 30 26 3PX 0.15568 27 3PY 0.00000 0.11200 28 3PZ 0.00000 0.00000 0.11200 29 4XX 0.00000 0.00000 0.00000 0.00051 30 4YY 0.00000 0.00000 0.00000 -0.00002 0.00096 31 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00032 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 C 1S 0.00379 0.00000 0.00000 -0.00029 0.00000 36 2S -0.02349 0.00000 0.00000 0.00265 -0.00054 37 2PX -0.02963 0.00000 0.00000 -0.00095 -0.00131 38 2PY 0.00000 0.02694 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.02713 0.00000 0.00000 40 3S -0.11626 0.00000 0.00000 0.00227 -0.00080 41 3PX -0.00233 0.00000 0.00000 -0.00060 -0.00093 42 3PY 0.00000 0.04482 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.04514 0.00000 0.00000 44 4XX -0.00197 0.00000 0.00000 0.00002 -0.00009 45 4YY 0.00286 0.00000 0.00000 -0.00001 0.00003 46 4ZZ 0.00285 0.00000 0.00000 -0.00001 0.00001 47 4XY 0.00000 0.00148 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00148 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00871 -0.00072 -0.00072 0.00006 0.00000 51 2S 0.01559 -0.00353 -0.00350 0.00019 0.00010 52 7 H 1S 0.00871 -0.00072 -0.00071 0.00006 0.00000 53 2S 0.01560 -0.00352 -0.00350 0.00019 0.00010 31 32 33 34 35 31 4ZZ 0.00096 32 4XY 0.00000 0.00141 33 4XZ 0.00000 0.00000 0.00141 34 4YZ 0.00000 0.00000 0.00000 0.00000 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 2.05189 36 2S -0.00054 0.00000 0.00000 0.00000 -0.01276 37 2PX -0.00131 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00346 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00347 0.00000 0.00000 40 3S -0.00080 0.00000 0.00000 0.00000 -0.03411 41 3PX -0.00093 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00164 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00164 0.00000 0.00000 44 4XX -0.00009 0.00000 0.00000 0.00000 -0.00154 45 4YY 0.00001 0.00000 0.00000 0.00000 -0.00130 46 4ZZ 0.00003 0.00000 0.00000 0.00000 -0.00130 47 4XY 0.00000 -0.00015 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 -0.00015 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00006 0.00006 0.00000 -0.00199 51 2S 0.00010 0.00023 0.00023 0.00000 -0.00151 52 7 H 1S 0.00000 0.00006 0.00006 0.00000 -0.00199 53 2S 0.00010 0.00023 0.00023 0.00000 -0.00151 36 37 38 39 40 36 2S 0.30701 37 2PX 0.00000 0.41088 38 2PY 0.00000 0.00000 0.38607 39 2PZ 0.00000 0.00000 0.00000 0.38588 40 3S 0.24307 0.00000 0.00000 0.00000 0.45448 41 3PX 0.00000 0.12769 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.11958 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.11983 0.00000 44 4XX 0.00095 0.00000 0.00000 0.00000 0.00350 45 4YY -0.00419 0.00000 0.00000 0.00000 -0.00609 46 4ZZ -0.00425 0.00000 0.00000 0.00000 -0.00613 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.03287 0.02673 0.03476 0.03447 0.02401 51 2S 0.02050 0.01361 0.02059 0.02042 0.00154 52 7 H 1S 0.03288 0.02679 0.03472 0.03446 0.02401 53 2S 0.02050 0.01364 0.02056 0.02041 0.00152 41 42 43 44 45 41 3PX 0.13807 42 3PY 0.00000 0.12642 43 3PZ 0.00000 0.00000 0.12696 44 4XX 0.00000 0.00000 0.00000 0.00074 45 4YY 0.00000 0.00000 0.00000 -0.00009 0.00063 46 4ZZ 0.00000 0.00000 0.00000 -0.00009 0.00021 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.02037 0.01824 0.01809 -0.00075 0.00047 51 2S 0.01633 0.01696 0.01682 -0.00110 0.00080 52 7 H 1S 0.02040 0.01821 0.01807 -0.00074 0.00047 53 2S 0.01636 0.01693 0.01681 -0.00110 0.00079 46 47 48 49 50 46 4ZZ 0.00063 47 4XY 0.00000 0.00120 48 4XZ 0.00000 0.00000 0.00120 49 4YZ 0.00000 0.00000 0.00000 0.00085 50 6 H 1S 0.00045 0.00158 0.00157 0.00184 0.21150 51 2S 0.00079 0.00037 0.00037 0.00022 0.10075 52 7 H 1S 0.00045 0.00158 0.00157 0.00184 -0.00043 53 2S 0.00078 0.00037 0.00037 0.00022 -0.00759 51 52 53 51 2S 0.12430 52 7 H 1S -0.00759 0.21150 53 2S -0.02509 0.10075 0.12430 Gross orbital populations: 1 1 1 C 1S 1.99160 2 2S 0.68771 3 2PX 0.75534 4 2PY 0.67135 5 2PZ 0.67182 6 3S 0.62476 7 3PX 0.32016 8 3PY 0.39296 9 3PZ 0.39223 10 4XX 0.00717 11 4YY -0.00907 12 4ZZ -0.00892 13 4XY 0.00946 14 4XZ 0.00949 15 4YZ 0.00497 16 2 H 1S 0.52125 17 2S 0.31127 18 3 H 1S 0.52125 19 2S 0.31127 20 4 C 1S 1.99202 21 2S 0.74481 22 2PX 0.84840 23 2PY 0.56265 24 2PZ 0.56266 25 3S 0.45377 26 3PX -0.22172 27 3PY 0.35085 28 3PZ 0.35085 29 4XX 0.00928 30 4YY -0.02536 31 4ZZ -0.02536 32 4XY 0.01250 33 4XZ 0.01250 34 4YZ 0.00002 35 5 C 1S 1.99160 36 2S 0.68771 37 2PX 0.75534 38 2PY 0.67183 39 2PZ 0.67134 40 3S 0.62476 41 3PX 0.32016 42 3PY 0.39222 43 3PZ 0.39297 44 4XX 0.00717 45 4YY -0.00892 46 4ZZ -0.00908 47 4XY 0.00950 48 4XZ 0.00946 49 4YZ 0.00497 50 6 H 1S 0.52125 51 2S 0.31127 52 7 H 1S 0.52125 53 2S 0.31127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.478882 0.339371 0.339391 0.591711 -0.233089 0.002372 2 H 0.339371 0.537294 -0.040710 -0.005741 0.002380 -0.000033 3 H 0.339391 -0.040710 0.537292 -0.005757 0.002372 -0.000033 4 C 0.591711 -0.005741 -0.005757 4.467432 0.591711 -0.005758 5 C -0.233089 0.002380 0.002372 0.591711 5.478882 0.339392 6 H 0.002372 -0.000033 -0.000033 -0.005758 0.339392 0.537292 7 H 0.002380 -0.000033 -0.000033 -0.005739 0.339370 -0.040710 7 1 C 0.002380 2 H -0.000033 3 H -0.000033 4 C -0.005739 5 C 0.339370 6 H -0.040710 7 H 0.537294 Mulliken atomic charges: 1 1 C -0.521019 2 H 0.167471 3 H 0.167478 4 C 0.372141 5 C -0.521019 6 H 0.167478 7 H 0.167471 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.186070 2 H 0.000000 3 H 0.000000 4 C 0.372141 5 C -0.186070 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.171618 2 H 0.041829 3 H 0.041780 4 C 0.176017 5 C -0.171618 6 H 0.041780 7 H 0.041829 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.088009 2 H 0.000000 3 H 0.000000 4 C 0.176017 5 C -0.088009 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 175.3376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5578 YY= -18.8400 ZZ= -18.8404 XY= 0.0001 XZ= -0.0006 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1883 YY= -1.0939 ZZ= -1.0943 XY= 0.0001 XZ= -0.0006 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0015 ZZZ= 0.0001 XYY= 0.0126 XXY= 0.0002 XXZ= 0.0002 XZZ= -0.0126 YZZ= -0.0007 YYZ= 0.0000 XYZ= -3.2331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.5832 YYYY= -27.0092 ZZZZ= -27.0086 XXXY= 0.0003 XXXZ= -0.0075 YYYX= 0.0002 YYYZ= -0.0037 ZZZX= -0.0004 ZZZY= 0.0037 XXYY= -33.6304 XXZZ= -33.6314 YYZZ= -8.3661 XXYZ= 0.0000 YYXZ= 0.0009 ZZXY= 0.0000 N-N= 5.911588232250D+01 E-N=-3.878374883970D+02 KE= 1.154863312907D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.20522 15.87667 2 (A)--O -10.19067 15.87817 3 (A)--O -10.19062 15.87991 4 (A)--O -0.78629 1.66580 5 (A)--O -0.70035 1.56203 6 (A)--O -0.52066 1.34841 7 (A)--O -0.44972 1.37100 8 (A)--O -0.43993 0.97586 9 (A)--O -0.43992 0.97586 10 (A)--O -0.26297 1.10472 11 (A)--O -0.26296 1.10473 12 (A)--V 0.02064 1.28899 13 (A)--V 0.02065 1.28900 14 (A)--V 0.12620 1.07748 15 (A)--V 0.13977 0.98348 16 (A)--V 0.21303 1.04648 17 (A)--V 0.21303 1.04648 18 (A)--V 0.30970 1.75197 19 (A)--V 0.33049 0.93532 20 (A)--V 0.43009 1.57839 21 (A)--V 0.53972 1.93191 22 (A)--V 0.53972 1.93191 23 (A)--V 0.65219 1.95467 24 (A)--V 0.65582 2.20230 25 (A)--V 0.65582 2.20231 26 (A)--V 0.67692 1.81808 27 (A)--V 0.84956 2.28006 28 (A)--V 0.84958 2.28076 29 (A)--V 0.86964 2.30417 30 (A)--V 0.86965 2.30351 31 (A)--V 0.91924 2.84898 32 (A)--V 0.93852 2.60244 33 (A)--V 1.04930 3.49889 34 (A)--V 1.17871 2.13309 35 (A)--V 1.18812 2.30123 36 (A)--V 1.49034 2.58618 37 (A)--V 1.61378 2.83849 38 (A)--V 1.61380 2.83853 39 (A)--V 1.63787 2.73587 40 (A)--V 1.66919 2.80045 41 (A)--V 1.93216 3.07363 42 (A)--V 2.08138 3.32463 43 (A)--V 2.09684 3.39940 44 (A)--V 2.11211 3.50691 45 (A)--V 2.11213 3.50694 46 (A)--V 2.26653 3.54268 47 (A)--V 2.45720 4.55668 48 (A)--V 2.83030 4.23107 49 (A)--V 2.83032 4.23109 50 (A)--V 3.20775 6.16851 51 (A)--V 4.08274 10.06839 52 (A)--V 4.20069 10.05933 53 (A)--V 4.56927 10.03094 Total kinetic energy from orbitals= 1.154863312907D+02 Exact polarizability: 56.906 0.000 17.375 -0.002 0.000 17.374 Approx polarizability: 92.208 0.000 22.286 -0.003 0.000 22.285 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009256 -0.000007631 -0.000012801 2 1 0.000001576 0.000003109 0.000007701 3 1 0.000010288 -0.000002152 0.000015457 4 6 0.000008597 -0.000000121 -0.000011181 5 6 0.000013221 0.000009891 0.000008039 6 1 -0.000016989 0.000001182 -0.000006607 7 1 -0.000007438 -0.000004278 -0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016989 RMS 0.000008924 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000009( 1) -0.000008( 8) -0.000013( 15) 2 H 0.000002( 2) 0.000003( 9) 0.000008( 16) 3 H 0.000010( 3) -0.000002( 10) 0.000015( 17) 4 C 0.000009( 4) 0.000000( 11) -0.000011( 18) 5 C 0.000013( 5) 0.000010( 12) 0.000008( 19) 6 H -0.000017( 6) 0.000001( 13) -0.000007( 20) 7 H -0.000007( 7) -0.000004( 14) -0.000001( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000016989 RMS 0.000008924 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 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.1158823225 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 59.1158823216 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= 1614939. SCF Done: E(RB+HF-LYP) = -116.657777958 A.U. after 9 cycles Convg = 0.4949D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 53 NOA= 11 NOB= 11 NVA= 42 NVB= 42 **** Warning!!: The largest alpha MO coefficient is 0.13431027D+02 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. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. Isotropic polarizability for W= 0.000000 30.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20523 -10.19191 -10.18942 -0.78631 -0.70035 Alpha occ. eigenvalues -- -0.52071 -0.44968 -0.44187 -0.43802 -0.26360 Alpha occ. eigenvalues -- -0.26235 Alpha virt. eigenvalues -- 0.02045 0.02082 0.12498 0.14097 0.20924 Alpha virt. eigenvalues -- 0.21682 0.30923 0.33087 0.43015 0.53843 Alpha virt. eigenvalues -- 0.54096 0.65195 0.65514 0.65651 0.67716 Alpha virt. eigenvalues -- 0.84823 0.85081 0.86715 0.87223 0.91876 Alpha virt. eigenvalues -- 0.93898 1.04929 1.17843 1.18839 1.49032 Alpha virt. eigenvalues -- 1.61355 1.61401 1.63786 1.66918 1.93216 Alpha virt. eigenvalues -- 2.08136 2.09682 2.11167 2.11255 2.26653 Alpha virt. eigenvalues -- 2.45719 2.82998 2.83063 3.20774 4.08271 Alpha virt. eigenvalues -- 4.20070 4.56926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.473108 0.340910 0.340929 0.591425 -0.233143 0.002425 2 H 0.340910 0.527620 -0.038770 -0.006496 0.002328 -0.000033 3 H 0.340929 -0.038770 0.527623 -0.006512 0.002320 -0.000033 4 C 0.591425 -0.006496 -0.006512 4.467629 0.591717 -0.004986 5 C -0.233143 0.002328 0.002320 0.591717 5.485265 0.337721 6 H 0.002425 -0.000033 -0.000033 -0.004986 0.337721 0.547194 7 H 0.002434 -0.000033 -0.000033 -0.004967 0.337697 -0.042721 7 1 C 0.002434 2 H -0.000033 3 H -0.000033 4 C -0.004967 5 C 0.337697 6 H -0.042721 7 H 0.547203 Mulliken atomic charges: 1 1 C -0.518088 2 H 0.174474 3 H 0.174476 4 C 0.372191 5 C -0.523906 6 H 0.160432 7 H 0.160421 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.169137 2 H 0.000000 3 H 0.000000 4 C 0.372191 5 C -0.203053 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.169872 2 H 0.050119 3 H 0.050066 4 C 0.175944 5 C -0.173271 6 H 0.033485 7 H 0.033530 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.069688 2 H 0.000000 3 H 0.000000 4 C 0.175944 5 C -0.106256 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 175.3392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2733 Y= -0.0004 Z= 0.0000 Tot= 0.2733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5593 YY= -18.8405 ZZ= -18.8406 XY= 0.0001 XZ= -0.0006 YZ= 0.0330 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1875 YY= -1.0937 ZZ= -1.0938 XY= 0.0001 XZ= -0.0006 YZ= 0.0330 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3330 YYY= -0.0015 ZZZ= 0.0001 XYY= -0.2134 XXY= 0.0002 XXZ= 0.0002 XZZ= -0.2386 YZZ= -0.0007 YYZ= 0.0000 XYZ= -3.2326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.5982 YYYY= -27.0108 ZZZZ= -27.0092 XXXY= 0.0002 XXXZ= -0.0075 YYYX= 0.0002 YYYZ= 0.0548 ZZZX= -0.0004 ZZZY= 0.0622 XXYY= -33.6335 XXZZ= -33.6333 YYZZ= -8.3666 XXYZ= 0.1618 YYXZ= 0.0009 ZZXY= 0.0000 N-N= 5.911588232164D+01 E-N=-3.878373880837D+02 KE= 1.154863074731D+02 Exact polarizability: 56.906 0.000 17.375 -0.002 -0.072 17.374 Approx polarizability: 92.210 0.000 22.288 -0.003 -0.078 22.286 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000568280 -0.000004155 -0.000007163 2 1 -0.000003733 -0.000067634 -0.000069964 3 1 -0.000015259 0.000078658 0.000070911 4 6 -0.001166526 -0.000014095 -0.000000923 5 6 0.000537414 -0.000002089 0.000010525 6 1 0.000045603 -0.000077948 0.000083836 7 1 0.000034221 0.000087263 -0.000087222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166526 RMS 0.000310563 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 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.1158823225 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 59.1158823234 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= 1614939. SCF Done: E(RB+HF-LYP) = -116.657777957 A.U. after 9 cycles Convg = 0.4949D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 53 NOA= 11 NOB= 11 NVA= 42 NVB= 42 **** Warning!!: The largest alpha MO coefficient is 0.13431031D+02 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. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. Isotropic polarizability for W= 0.000000 30.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20523 -10.19191 -10.18942 -0.78631 -0.70035 Alpha occ. eigenvalues -- -0.52071 -0.44968 -0.44187 -0.43802 -0.26360 Alpha occ. eigenvalues -- -0.26235 Alpha virt. eigenvalues -- 0.02045 0.02082 0.12498 0.14097 0.20924 Alpha virt. eigenvalues -- 0.21682 0.30923 0.33087 0.43015 0.53843 Alpha virt. eigenvalues -- 0.54096 0.65195 0.65514 0.65651 0.67716 Alpha virt. eigenvalues -- 0.84823 0.85081 0.86715 0.87223 0.91876 Alpha virt. eigenvalues -- 0.93898 1.04929 1.17843 1.18839 1.49032 Alpha virt. eigenvalues -- 1.61355 1.61401 1.63786 1.66918 1.93216 Alpha virt. eigenvalues -- 2.08136 2.09682 2.11167 2.11255 2.26653 Alpha virt. eigenvalues -- 2.45719 2.82998 2.83063 3.20774 4.08271 Alpha virt. eigenvalues -- 4.20070 4.56926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.485265 0.337699 0.337720 0.591717 -0.233143 0.002320 2 H 0.337699 0.547203 -0.042721 -0.004968 0.002433 -0.000033 3 H 0.337720 -0.042721 0.547194 -0.004985 0.002426 -0.000033 4 C 0.591717 -0.004968 -0.004985 4.467629 0.591425 -0.006513 5 C -0.233143 0.002433 0.002426 0.591425 5.473108 0.340930 6 H 0.002320 -0.000033 -0.000033 -0.006513 0.340930 0.527623 7 H 0.002328 -0.000033 -0.000033 -0.006495 0.340909 -0.038770 7 1 C 0.002328 2 H -0.000033 3 H -0.000033 4 C -0.006495 5 C 0.340909 6 H -0.038770 7 H 0.527620 Mulliken atomic charges: 1 1 C -0.523906 2 H 0.160421 3 H 0.160432 4 C 0.372191 5 C -0.518088 6 H 0.174476 7 H 0.174474 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.203053 2 H 0.000000 3 H 0.000000 4 C 0.372191 5 C -0.169137 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.173271 2 H 0.033530 3 H 0.033485 4 C 0.175944 5 C -0.169872 6 H 0.050066 7 H 0.050118 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.106256 2 H 0.000000 3 H 0.000000 4 C 0.175944 5 C -0.069688 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 175.3392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2733 Y= -0.0004 Z= 0.0000 Tot= 0.2733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5593 YY= -18.8402 ZZ= -18.8408 XY= 0.0001 XZ= -0.0006 YZ= -0.0330 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1875 YY= -1.0934 ZZ= -1.0941 XY= 0.0001 XZ= -0.0006 YZ= -0.0330 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3330 YYY= -0.0015 ZZZ= 0.0001 XYY= 0.2386 XXY= 0.0002 XXZ= 0.0001 XZZ= 0.2134 YZZ= -0.0007 YYZ= 0.0000 XYZ= -3.2326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.5982 YYYY= -27.0098 ZZZZ= -27.0101 XXXY= 0.0005 XXXZ= -0.0075 YYYX= 0.0001 YYYZ= -0.0622 ZZZX= -0.0004 ZZZY= -0.0548 XXYY= -33.6322 XXZZ= -33.6345 YYZZ= -8.3666 XXYZ= -0.1618 YYXZ= 0.0009 ZZXY= 0.0000 N-N= 5.911588232337D+01 E-N=-3.878373880762D+02 KE= 1.154863074757D+02 Exact polarizability: 56.906 0.000 17.375 -0.002 0.072 17.374 Approx polarizability: 92.210 0.000 22.287 -0.003 0.078 22.286 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000537607 -0.000004661 -0.000008324 2 1 -0.000033953 0.000087933 0.000086410 3 1 -0.000045753 -0.000076963 -0.000085083 4 6 0.001166675 -0.000014113 0.000000623 5 6 -0.000568472 -0.000001482 0.000009459 6 1 0.000015113 0.000078235 -0.000071594 7 1 0.000003997 -0.000068948 0.000068510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166675 RMS 0.000310625 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 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.1158823225 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 59.1158823225 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= 1614939. SCF Done: E(RB+HF-LYP) = -116.657707644 A.U. after 8 cycles Convg = 0.3136D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 53 NOA= 11 NOB= 11 NVA= 42 NVB= 42 **** Warning!!: The largest alpha MO coefficient is 0.13620587D+02 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. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 30.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20522 -10.19067 -10.19063 -0.78629 -0.70035 Alpha occ. eigenvalues -- -0.52067 -0.44975 -0.43993 -0.43990 -0.26297 Alpha occ. eigenvalues -- -0.26296 Alpha virt. eigenvalues -- 0.02064 0.02065 0.12614 0.13971 0.21308 Alpha virt. eigenvalues -- 0.21309 0.30969 0.33049 0.43008 0.53971 Alpha virt. eigenvalues -- 0.53971 0.65220 0.65575 0.65582 0.67698 Alpha virt. eigenvalues -- 0.84955 0.84957 0.86961 0.86963 0.91927 Alpha virt. eigenvalues -- 0.93855 1.04930 1.17871 1.18812 1.49033 Alpha virt. eigenvalues -- 1.61377 1.61380 1.63786 1.66919 1.93216 Alpha virt. eigenvalues -- 2.08138 2.09683 2.11211 2.11213 2.26652 Alpha virt. eigenvalues -- 2.45719 2.83030 2.83031 3.20774 4.08273 Alpha virt. eigenvalues -- 4.20069 4.56926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.478933 0.339005 0.339712 0.591699 -0.233101 0.002412 2 H 0.339005 0.544328 -0.040708 -0.006945 0.002338 -0.000033 3 H 0.339712 -0.040708 0.530341 -0.004577 0.002412 -0.000032 4 C 0.591699 -0.006945 -0.004577 4.467516 0.591700 -0.004574 5 C -0.233101 0.002338 0.002412 0.591700 5.478932 0.339715 6 H 0.002412 -0.000033 -0.000032 -0.004574 0.339715 0.530314 7 H 0.002338 -0.000034 -0.000033 -0.006949 0.339002 -0.040707 7 1 C 0.002338 2 H -0.000034 3 H -0.000033 4 C -0.006949 5 C 0.339002 6 H -0.040707 7 H 0.544356 Mulliken atomic charges: 1 1 C -0.520999 2 H 0.162049 3 H 0.172884 4 C 0.372130 5 C -0.520998 6 H 0.172905 7 H 0.162028 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.186065 2 H 0.000000 3 H 0.000000 4 C 0.372130 5 C -0.186065 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.171621 2 H 0.037467 3 H 0.046148 4 C 0.176011 5 C -0.171620 6 H 0.046166 7 H 0.037449 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.088006 2 H 0.000000 3 H 0.000000 4 C 0.176011 5 C -0.088005 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 175.3381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0838 Z= 0.0000 Tot= 0.0838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5581 YY= -18.8402 ZZ= -18.8405 XY= -0.0002 XZ= 0.0593 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1882 YY= -1.0939 ZZ= -1.0943 XY= -0.0002 XZ= 0.0593 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.1248 ZZZ= 0.0000 XYY= 0.0126 XXY= -0.2433 XXZ= 0.0002 XZZ= -0.0126 YZZ= -0.0636 YYZ= 0.0001 XYZ= -3.2329 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.5865 YYYY= -27.0097 ZZZZ= -27.0091 XXXY= -0.0009 XXXZ= 0.3155 YYYX= -0.0005 YYYZ= -0.0037 ZZZX= 0.1170 ZZZY= 0.0037 XXYY= -33.6312 XXZZ= -33.6322 YYZZ= -8.3663 XXYZ= 0.0000 YYXZ= 0.0809 ZZXY= -0.0001 N-N= 5.911588232250D+01 E-N=-3.878374325789D+02 KE= 1.154863199535D+02 Exact polarizability: 56.905 0.000 17.374 -0.073 0.000 17.373 Approx polarizability: 92.209 0.000 22.287 -0.064 0.000 22.285 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017471 0.000207299 -0.000456892 2 1 -0.000057046 -0.000115880 0.000178036 3 1 0.000029579 -0.000126670 0.000170361 4 6 0.000000079 0.000070373 -0.000000149 5 6 -0.000017710 0.000206420 0.000459141 6 1 -0.000029898 -0.000126037 -0.000171312 7 1 0.000057524 -0.000115503 -0.000179185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459141 RMS 0.000182564 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 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.1158823225 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 59.1158823225 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= 1614939. SCF Done: E(RB+HF-LYP) = -116.657707106 A.U. after 8 cycles Convg = 0.2696D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 53 NOA= 11 NOB= 11 NVA= 42 NVB= 42 **** Warning!!: The largest alpha MO coefficient is 0.13620603D+02 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 30.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20523 -10.19067 -10.19063 -0.78629 -0.70035 Alpha occ. eigenvalues -- -0.52067 -0.44975 -0.43993 -0.43991 -0.26297 Alpha occ. eigenvalues -- -0.26296 Alpha virt. eigenvalues -- 0.02063 0.02065 0.12614 0.13970 0.21308 Alpha virt. eigenvalues -- 0.21309 0.30969 0.33049 0.43008 0.53971 Alpha virt. eigenvalues -- 0.53972 0.65220 0.65577 0.65582 0.67697 Alpha virt. eigenvalues -- 0.84955 0.84957 0.86961 0.86963 0.91927 Alpha virt. eigenvalues -- 0.93855 1.04930 1.17871 1.18812 1.49033 Alpha virt. eigenvalues -- 1.61377 1.61380 1.63786 1.66919 1.93216 Alpha virt. eigenvalues -- 2.08138 2.09683 2.11210 2.11213 2.26652 Alpha virt. eigenvalues -- 2.45719 2.83030 2.83031 3.20774 4.08273 Alpha virt. eigenvalues -- 4.20069 4.56926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.478948 0.339691 0.339023 0.591696 -0.233109 0.002330 2 H 0.339691 0.530349 -0.040709 -0.004560 0.002420 -0.000033 3 H 0.339023 -0.040709 0.544330 -0.006960 0.002330 -0.000034 4 C 0.591696 -0.004560 -0.006960 4.467505 0.591696 -0.006966 5 C -0.233109 0.002420 0.002330 0.591696 5.478948 0.339023 6 H 0.002330 -0.000033 -0.000034 -0.006966 0.339023 0.544358 7 H 0.002420 -0.000032 -0.000033 -0.004554 0.339690 -0.040708 7 1 C 0.002420 2 H -0.000032 3 H -0.000033 4 C -0.004554 5 C 0.339690 6 H -0.040708 7 H 0.530321 Mulliken atomic charges: 1 1 C -0.520998 2 H 0.172874 3 H 0.162053 4 C 0.372142 5 C -0.520998 6 H 0.162032 7 H 0.172896 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.186071 2 H 0.000000 3 H 0.000000 4 C 0.372142 5 C -0.186071 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.171621 2 H 0.046195 3 H 0.037414 4 C 0.176024 5 C -0.171621 6 H 0.037398 7 H 0.046211 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.088012 2 H 0.000000 3 H 0.000000 4 C 0.176024 5 C -0.088012 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 175.3381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0831 Z= 0.0000 Tot= 0.0831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5581 YY= -18.8402 ZZ= -18.8406 XY= 0.0003 XZ= -0.0606 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1882 YY= -1.0939 ZZ= -1.0943 XY= 0.0003 XZ= -0.0606 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1218 ZZZ= 0.0002 XYY= 0.0126 XXY= 0.2436 XXZ= 0.0002 XZZ= -0.0126 YZZ= 0.0622 YYZ= -0.0001 XYZ= -3.2328 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.5862 YYYY= -27.0099 ZZZZ= -27.0091 XXXY= 0.0016 XXXZ= -0.3305 YYYX= 0.0008 YYYZ= -0.0037 ZZZX= -0.1178 ZZZY= 0.0037 XXYY= -33.6314 XXZZ= -33.6323 YYZZ= -8.3664 XXYZ= 0.0000 YYXZ= -0.0791 ZZXY= 0.0001 N-N= 5.911588232250D+01 E-N=-3.878374189480D+02 KE= 1.154863196055D+02 Exact polarizability: 56.905 0.000 17.374 0.070 0.000 17.373 Approx polarizability: 92.209 0.000 22.287 0.059 0.000 22.285 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017615 -0.000216119 0.000441421 2 1 0.000041245 0.000137744 -0.000169189 3 1 -0.000068725 0.000126794 -0.000176946 4 6 0.000000076 -0.000098558 -0.000000150 5 6 -0.000017833 -0.000209996 -0.000439174 6 1 0.000068780 0.000124733 0.000176007 7 1 -0.000041158 0.000135402 0.000168030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441421 RMS 0.000181241 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 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.1158823225 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 59.1158823225 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= 1614939. SCF Done: E(RB+HF-LYP) = -116.657707348 A.U. after 8 cycles Convg = 0.3278D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 53 NOA= 11 NOB= 11 NVA= 42 NVB= 42 **** Warning!!: The largest alpha MO coefficient is 0.13620595D+02 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. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 30.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20523 -10.19067 -10.19063 -0.78629 -0.70035 Alpha occ. eigenvalues -- -0.52067 -0.44975 -0.43992 -0.43991 -0.26297 Alpha occ. eigenvalues -- -0.26296 Alpha virt. eigenvalues -- 0.02063 0.02065 0.12614 0.13971 0.21308 Alpha virt. eigenvalues -- 0.21309 0.30969 0.33049 0.43008 0.53971 Alpha virt. eigenvalues -- 0.53972 0.65220 0.65576 0.65582 0.67697 Alpha virt. eigenvalues -- 0.84955 0.84957 0.86961 0.86963 0.91927 Alpha virt. eigenvalues -- 0.93855 1.04930 1.17871 1.18812 1.49033 Alpha virt. eigenvalues -- 1.61377 1.61380 1.63786 1.66919 1.93216 Alpha virt. eigenvalues -- 2.08138 2.09683 2.11211 2.11213 2.26652 Alpha virt. eigenvalues -- 2.45719 2.83030 2.83031 3.20774 4.08273 Alpha virt. eigenvalues -- 4.20069 4.56926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.478939 0.339002 0.339712 0.591700 -0.233105 0.002330 2 H 0.339002 0.544357 -0.040708 -0.006949 0.002338 -0.000034 3 H 0.339712 -0.040708 0.530317 -0.004572 0.002413 -0.000033 4 C 0.591700 -0.006949 -0.004572 4.467511 0.591696 -0.006962 5 C -0.233105 0.002338 0.002413 0.591696 5.478940 0.339026 6 H 0.002330 -0.000034 -0.000033 -0.006962 0.339026 0.544328 7 H 0.002420 -0.000033 -0.000032 -0.004559 0.339690 -0.040708 7 1 C 0.002420 2 H -0.000033 3 H -0.000032 4 C -0.004559 5 C 0.339690 6 H -0.040708 7 H 0.530348 Mulliken atomic charges: 1 1 C -0.520999 2 H 0.162027 3 H 0.172904 4 C 0.372136 5 C -0.520998 6 H 0.162054 7 H 0.172875 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.186068 2 H 0.000000 3 H 0.000000 4 C 0.372136 5 C -0.186068 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.171621 2 H 0.037449 3 H 0.046164 4 C 0.176017 5 C -0.171620 6 H 0.037416 7 H 0.046195 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.088009 2 H 0.000000 3 H 0.000000 4 C 0.176017 5 C -0.088009 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 175.3381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= -0.0834 Tot= 0.0834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5581 YY= -18.8402 ZZ= -18.8406 XY= 0.0600 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1882 YY= -1.0939 ZZ= -1.0943 XY= 0.0600 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0014 ZZZ= -0.1232 XYY= 0.0126 XXY= 0.0002 XXZ= -0.2433 XZZ= -0.0126 YZZ= -0.0009 YYZ= -0.0629 XYZ= -3.2328 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.5864 YYYY= -27.0097 ZZZZ= -27.0092 XXXY= 0.3233 XXXZ= -0.0063 YYYX= 0.1176 YYYZ= -0.0037 ZZZX= 0.0003 ZZZY= 0.0038 XXYY= -33.6312 XXZZ= -33.6323 YYZZ= -8.3664 XXYZ= 0.0000 YYXZ= 0.0010 ZZXY= 0.0800 N-N= 5.911588232250D+01 E-N=-3.878374255577D+02 KE= 1.154863197811D+02 Exact polarizability: 56.905 -0.072 17.374 -0.002 0.000 17.373 Approx polarizability: 92.209 -0.062 22.287 -0.003 0.000 22.285 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017755 -0.000453569 0.000200527 2 1 -0.000057298 0.000179981 -0.000116458 3 1 0.000029701 0.000178285 -0.000133290 4 6 -0.000000099 -0.000014103 0.000084287 5 6 -0.000017568 0.000447372 0.000221750 6 1 0.000068527 -0.000169716 -0.000119848 7 1 -0.000041018 -0.000168251 -0.000136967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453569 RMS 0.000182504 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 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.1158823225 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 59.1158823225 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= 1614939. SCF Done: E(RB+HF-LYP) = -116.657707399 A.U. after 8 cycles Convg = 0.2992D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 53 NOA= 11 NOB= 11 NVA= 42 NVB= 42 **** Warning!!: The largest alpha MO coefficient is 0.13620595D+02 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. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 30.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20523 -10.19067 -10.19063 -0.78629 -0.70035 Alpha occ. eigenvalues -- -0.52067 -0.44975 -0.43992 -0.43991 -0.26297 Alpha occ. eigenvalues -- -0.26296 Alpha virt. eigenvalues -- 0.02063 0.02065 0.12614 0.13971 0.21308 Alpha virt. eigenvalues -- 0.21309 0.30969 0.33049 0.43008 0.53971 Alpha virt. eigenvalues -- 0.53972 0.65220 0.65576 0.65582 0.67697 Alpha virt. eigenvalues -- 0.84955 0.84957 0.86961 0.86963 0.91927 Alpha virt. eigenvalues -- 0.93855 1.04930 1.17871 1.18812 1.49033 Alpha virt. eigenvalues -- 1.61377 1.61380 1.63786 1.66919 1.93216 Alpha virt. eigenvalues -- 2.08138 2.09683 2.11211 2.11213 2.26652 Alpha virt. eigenvalues -- 2.45719 2.83030 2.83031 3.20774 4.08273 Alpha virt. eigenvalues -- 4.20069 4.56926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.478941 0.339693 0.339022 0.591696 -0.233105 0.002412 2 H 0.339693 0.530320 -0.040708 -0.004556 0.002420 -0.000032 3 H 0.339022 -0.040708 0.544356 -0.006966 0.002330 -0.000033 4 C 0.591696 -0.004556 -0.006966 4.467510 0.591700 -0.004577 5 C -0.233105 0.002420 0.002330 0.591700 5.478940 0.339713 6 H 0.002412 -0.000032 -0.000033 -0.004577 0.339713 0.530343 7 H 0.002338 -0.000033 -0.000034 -0.006943 0.339003 -0.040708 7 1 C 0.002338 2 H -0.000033 3 H -0.000034 4 C -0.006943 5 C 0.339003 6 H -0.040708 7 H 0.544329 Mulliken atomic charges: 1 1 C -0.520998 2 H 0.172896 3 H 0.162033 4 C 0.372136 5 C -0.520999 6 H 0.172883 7 H 0.162049 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.186069 2 H 0.000000 3 H 0.000000 4 C 0.372136 5 C -0.186068 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.171620 2 H 0.046212 3 H 0.037399 4 C 0.176018 5 C -0.171622 6 H 0.046148 7 H 0.037466 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.088009 2 H 0.000000 3 H 0.000000 4 C 0.176018 5 C -0.088009 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 175.3381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0835 Tot= 0.0835 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5581 YY= -18.8402 ZZ= -18.8406 XY= -0.0599 XZ= -0.0009 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1882 YY= -1.0939 ZZ= -1.0943 XY= -0.0599 XZ= -0.0009 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0016 ZZZ= 0.1234 XYY= 0.0126 XXY= 0.0002 XXZ= 0.2436 XZZ= -0.0126 YZZ= -0.0006 YYZ= 0.0629 XYZ= -3.2328 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.5864 YYYY= -27.0097 ZZZZ= -27.0092 XXXY= -0.3226 XXXZ= -0.0088 YYYX= -0.1173 YYYZ= -0.0038 ZZZX= -0.0011 ZZZY= 0.0037 XXYY= -33.6312 XXZZ= -33.6323 YYZZ= -8.3664 XXYZ= 0.0000 YYXZ= 0.0008 ZZXY= -0.0800 N-N= 5.911588232250D+01 E-N=-3.878374259717D+02 KE= 1.154863197776D+02 Exact polarizability: 56.905 0.072 17.374 -0.001 0.000 17.373 Approx polarizability: 92.209 0.062 22.287 -0.002 0.000 22.285 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017403 0.000444751 -0.000216000 2 1 0.000041464 -0.000167234 0.000134485 3 1 -0.000068878 -0.000169037 0.000117525 4 6 0.000000241 -0.000014103 -0.000084586 5 6 -0.000017902 -0.000450944 -0.000201780 6 1 -0.000029678 0.000177597 0.000133664 7 1 0.000057351 0.000178970 0.000116693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450944 RMS 0.000181348 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= 1.4717494758D-05 Isotropic polarizability= 30.55 Bohr**3. 1 2 3 1 0.569045D+02 2 -0.231116D-04 0.173742D+02 3 -0.149770D-02 0.149875D-05 0.173732D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.4298943131D-08 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 11 D= 3.6562520430D-04 Max difference in off-diagonal hyperpolarizabilities= 2.9040050503D-03 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.389656D-04 K= 2 block: 1 2 1 0.172408D-01 2 0.147999D+00 -0.188460D-01 K= 3 block: 1 2 3 1 0.298243D-03 2 -0.379840D+02 -0.356497D-03 3 -0.148009D+00 -0.116869D-01 0.948229D-03 Full mass-weighted force constant matrix: Low frequencies --- -4.8044 -4.6219 -0.0009 -0.0004 0.0010 26.4650 Low frequencies --- 386.1402 386.1441 864.2908 Diagonal vibrational polarizability: 0.3587127 2.5707113 2.5709522 Diagonal vibrational hyperpolarizability: -0.0000098 -0.0151285 0.0007278 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 -- 386.1401 386.1440 864.2907 Red. masses -- 2.5088 2.5088 1.3082 Frc consts -- 0.2204 0.2204 0.5758 IR Inten -- 2.8602 2.8602 56.7221 Raman Activ -- 3.1154 3.1154 0.0308 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.11 0.00 0.11 -0.03 0.00 0.04 -0.03 2 1 0.32 0.03 0.33 0.32 0.33 0.03 -0.01 -0.14 0.14 3 1 -0.32 0.03 0.33 -0.32 0.33 0.03 0.01 -0.14 0.14 4 6 0.00 0.00 -0.33 0.00 -0.33 0.00 0.00 0.02 0.03 5 6 0.00 0.03 0.11 0.00 0.11 0.03 0.00 -0.11 -0.11 6 1 -0.32 -0.03 0.33 0.32 0.33 -0.03 0.00 0.47 0.47 7 1 0.32 -0.03 0.33 -0.32 0.33 -0.03 0.00 0.47 0.47 4 5 6 A A A Frequencies -- 864.2911 888.3819 1036.4948 Red. masses -- 1.3082 1.0078 1.5276 Frc consts -- 0.5758 0.4686 0.9669 IR Inten -- 56.7185 0.0001 0.0011 Raman Activ -- 0.0308 21.4591 0.2851 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.11 0.00 0.00 0.00 0.00 0.08 0.09 2 1 0.00 0.47 -0.47 0.00 -0.35 0.35 -0.47 -0.15 -0.11 3 1 0.00 0.47 -0.47 0.00 0.35 -0.35 0.47 -0.15 -0.11 4 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.14 5 6 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.07 0.09 6 1 -0.01 0.14 0.14 0.00 0.35 0.35 0.43 0.14 -0.10 7 1 0.01 0.14 0.14 0.00 -0.35 -0.35 -0.43 0.14 -0.10 7 8 9 A A A Frequencies -- 1036.4980 1122.7269 1454.6667 Red. masses -- 1.5276 2.4668 1.0801 Frc consts -- 0.9669 1.8320 1.3466 IR Inten -- 0.0011 0.0000 1.8786 Raman Activ -- 0.2852 51.0239 0.3690 Depolar (P) -- 0.7500 0.3153 0.7500 Depolar (U) -- 0.8571 0.4794 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.07 0.26 0.00 0.00 0.05 0.00 0.00 2 1 0.43 0.10 0.14 0.46 0.07 0.07 -0.42 -0.19 -0.19 3 1 -0.43 0.10 0.14 0.46 -0.07 -0.07 -0.42 0.19 0.19 4 6 0.00 0.14 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 5 6 0.00 -0.09 0.08 -0.26 0.00 0.00 0.05 0.00 0.00 6 1 0.47 0.11 -0.15 -0.46 -0.07 0.07 -0.42 -0.19 0.19 7 1 -0.47 0.11 -0.15 -0.46 0.07 -0.07 -0.42 0.19 -0.19 10 11 12 A A A Frequencies -- 1510.8147 2074.7457 3146.2746 Red. masses -- 1.3935 9.4522 1.0586 Frc consts -- 1.8741 23.9724 6.1743 IR Inten -- 0.0000 51.3362 5.1047 Raman Activ -- 24.5521 0.0294 49.7642 Depolar (P) -- 0.6236 0.7500 0.7500 Depolar (U) -- 0.7681 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.00 -0.35 0.00 0.00 0.05 0.00 0.00 2 1 0.38 0.22 0.22 -0.10 0.15 0.15 -0.25 0.30 0.30 3 1 0.38 -0.22 -0.22 -0.10 -0.15 -0.15 -0.25 -0.30 -0.30 4 6 0.00 0.00 0.00 0.73 0.00 0.00 -0.01 0.00 0.00 5 6 0.13 0.00 0.00 -0.35 0.00 0.00 0.05 0.00 0.00 6 1 -0.38 -0.22 0.22 -0.10 0.15 -0.15 -0.25 0.30 -0.30 7 1 -0.38 0.22 -0.22 -0.10 -0.15 0.15 -0.25 -0.30 0.30 13 14 15 A A A Frequencies -- 3149.9982 3217.9799 3217.9801 Red. masses -- 1.0584 1.1154 1.1154 Frc consts -- 6.1876 6.8053 6.8053 IR Inten -- 0.0000 4.3049 4.3049 Raman Activ -- 292.1920 107.7800 107.7797 Depolar (P) -- 0.0530 0.7500 0.7500 Depolar (U) -- 0.1006 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.07 0.07 0.00 0.00 0.00 2 1 0.25 -0.30 -0.30 0.38 -0.42 -0.42 0.00 0.00 0.00 3 1 0.25 0.30 0.30 -0.38 -0.42 -0.42 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.07 6 1 -0.25 0.30 -0.30 0.00 0.00 0.00 0.38 -0.42 0.42 7 1 -0.25 -0.30 0.30 0.00 0.00 0.00 -0.38 -0.42 0.42 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 40.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 12.38073 203.24119 203.24223 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) 6.99586 0.42616 0.42616 Rotational constants (GHZ): 145.77015 8.87980 8.87975 Zero-point vibrational energy 145689.8 (Joules/Mol) 34.82069 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 555.57 555.57 1243.52 1243.52 1278.18 (Kelvin) 1491.28 1491.29 1615.35 2092.94 2173.72 2985.09 4526.78 4532.14 4629.95 4629.95 Zero-point correction= 0.055490 (Hartree/Particle) Thermal correction to Energy= 0.059247 Thermal correction to Enthalpy= 0.060191 Thermal correction to Gibbs Free Energy= 0.031400 Sum of electronic and zero-point Energies= -116.602186 Sum of electronic and thermal Energies= -116.598430 Sum of electronic and thermal Enthalpies= -116.597485 Sum of electronic and thermal Free Energies= -116.626276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.178 11.687 60.596 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.989 Rotational 0.889 2.981 20.864 Vibrational 35.400 5.725 2.743 Vibration 1 0.755 1.500 1.015 Vibration 2 0.755 1.500 1.015 Q Log10(Q) Ln(Q) Total Bot 0.360606D-14 -14.442968 -33.256162 Total V=0 0.120433D+12 11.080747 25.514362 Vib (Bot) 0.447451D-25 -25.349255 -58.368816 Vib (Bot) 1 0.466218D+00 -0.331411 -0.763102 Vib (Bot) 2 0.466212D+00 -0.331416 -0.763115 Vib (V=0) 0.149437D+01 0.174459 0.401708 Vib (V=0) 1 0.118364D+01 0.073218 0.168592 Vib (V=0) 2 0.118363D+01 0.073217 0.168588 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.995531D+07 6.998055 16.113616 Rotational 0.809529D+04 3.908232 8.999038 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009256 -0.000007631 -0.000012801 2 1 0.000001576 0.000003109 0.000007701 3 1 0.000010288 -0.000002152 0.000015457 4 6 0.000008597 -0.000000121 -0.000011181 5 6 0.000013221 0.000009891 0.000008039 6 1 -0.000016989 0.000001182 -0.000006607 7 1 -0.000007438 -0.000004278 -0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016989 RMS 0.000008924 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000009( 1) -0.000008( 8) -0.000013( 15) 2 H 0.000002( 2) 0.000003( 9) 0.000008( 16) 3 H 0.000010( 3) -0.000002( 10) 0.000015( 17) 4 C 0.000009( 4) 0.000000( 11) -0.000011( 18) 5 C 0.000013( 5) 0.000010( 12) 0.000008( 19) 6 H -0.000017( 6) 0.000001( 13) -0.000007( 20) 7 H -0.000007( 7) -0.000004( 14) -0.000001( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000016989 RMS 0.000008924 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 --- 0.01517 0.01517 0.03010 0.06815 0.08280 Eigenvalues --- 0.08281 0.11446 0.18313 0.18314 0.27318 Eigenvalues --- 0.45011 0.80804 0.80804 1.01302 2.02870 Angle between quadratic step and forces= 52.52 degrees. Linear search not attempted -- first point. TrRot= 0.000075 0.000005 -0.000097 -0.000007 0.000001 -0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.94972 -0.00001 0.00000 0.00002 0.00010 1.94982 Y1 -0.01618 -0.00001 0.00000 -0.00012 -0.00014 -0.01632 Z1 1.51564 -0.00001 0.00000 -0.00002 -0.00012 1.51552 X2 2.04569 0.00000 0.00000 -0.00046 -0.00037 2.04532 Y2 1.21573 0.00000 0.00000 -0.00006 -0.00008 1.21564 Z2 3.15946 0.00001 0.00000 0.00001 -0.00009 3.15937 X3 3.55325 0.00001 0.00000 0.00020 0.00026 3.55351 Y3 -1.26237 0.00000 0.00000 -0.00010 -0.00015 -1.26252 Z3 1.19201 0.00002 0.00000 0.00073 0.00063 1.19264 X4 -0.00028 0.00001 0.00000 0.00034 0.00041 0.00013 Y4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Z4 0.00036 -0.00001 0.00000 -0.00043 -0.00053 -0.00017 X5 -1.94963 0.00001 0.00000 0.00000 0.00008 -1.94955 Y5 0.01617 0.00001 0.00000 0.00013 0.00016 0.01634 Z5 -1.51576 0.00001 0.00000 -0.00001 -0.00011 -1.51587 X6 -2.03151 -0.00002 0.00000 -0.00075 -0.00066 -2.03217 Y6 1.26251 0.00000 0.00000 0.00008 0.00011 1.26262 Z6 -3.14946 -0.00001 0.00000 -0.00003 -0.00013 -3.14959 X7 -3.56631 -0.00001 0.00000 0.00013 0.00018 -3.56613 Y7 -1.21580 0.00000 0.00000 0.00003 0.00009 -1.21571 Z7 -1.20345 0.00000 0.00000 0.00044 0.00035 -1.20311 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000664 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-1.724732D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H4|PCUSER|10-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Allene (CH2=C=CH2)||0,1|C,1.0317481 873,-0.0085633175,0.8020427761|H,1.0825314638,0.6433351625,1.671915525 |H,1.8803012488,-0.6680161368,0.630782002|C,-0.0001475406,-0.000002125 4,0.0001897628|C,-1.031699765,0.0085590955,-0.8021052541|H,-1.07502661 97,0.6680921901,-1.6666225257|H,-1.8872111919,-0.6433731329,-0.6368385 615||Version=x86-Win32-G03RevB.04|State=1-A|HF=-116.6576764|RMSD=8.317 e-009|RMSF=8.924e-006|Dipole=0.0000876,0.0000139,-0.0001123|DipoleDeri v=-0.2257981,-0.1448953,-0.087679,-0.1447253,-0.1111434,0.1885989,-0.0 87506,0.188468,-0.1779117,0.0530862,0.0360239,-0.037276,0.0240639,0.06 71935,-0.0974673,-0.052476,-0.0880405,0.005208,-0.011685,0.0775205,-0. 0354631,0.0894386,0.0662791,-0.047104,-0.0202525,-0.0565001,0.0707453, 0.3680007,-0.0034887,0.3208495,-0.0037425,-0.0446678,-0.0029095,0.3208 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LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 6 minutes 1.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 13:02:02 2010.