Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1572. 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 14-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; ------------------ Carbamoyl chloride ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.11357 -0.00032 -0.53626 Cl 0.08628 0.00015 1.29298 O 1.13858 0.00003 -1.15179 N -1.14755 -0.00011 -1.01731 H -1.27409 0.00002 -2.01988 H -1.94991 -0.00012 -0.40779 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 0.113575 -0.000322 -0.536261 2 17 0 0.086277 0.000149 1.292982 3 8 0 1.138584 0.000033 -1.151790 4 7 0 -1.147546 -0.000109 -1.017306 5 1 0 -1.274088 0.000015 -2.019883 6 1 0 -1.949908 -0.000121 -0.407791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.829447 0.000000 3 O 1.195625 2.661627 0.000000 4 N 1.349752 2.619113 2.290082 0.000000 5 H 2.031439 3.581295 2.564092 1.010532 0.000000 6 H 2.067478 2.653051 3.176840 1.007617 1.748020 6 6 H 0.000000 Stoichiometry CH2ClNO Framework group C1[X(CH2ClNO)] Deg. of freedom 12 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 0.523181 -0.163574 -0.000279 2 17 0 -1.295361 0.035878 0.000029 3 8 0 1.039440 -1.241997 0.000084 4 7 0 1.120859 1.046637 0.000035 5 1 0 2.130897 1.078195 0.000255 6 1 0 0.589618 1.902836 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2639774 4.9649893 3.4460313 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.988669158429 -0.309110142749 -0.000527773751 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.988669158429 -0.309110142749 -0.000527773751 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.988669158429 -0.309110142749 -0.000527773751 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.988669158429 -0.309110142749 -0.000527773751 0.8000000000D+00 0.1000000000D+01 Atom Cl2 Shell 5 S 6 bf 16 - 16 -2.447877316323 0.067799546655 0.000055281031 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl2 Shell 6 SP 6 bf 17 - 20 -2.447877316323 0.067799546655 0.000055281031 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl2 Shell 7 SP 3 bf 21 - 24 -2.447877316323 0.067799546655 0.000055281031 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl2 Shell 8 SP 1 bf 25 - 28 -2.447877316323 0.067799546655 0.000055281031 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl2 Shell 9 D 1 bf 29 - 34 -2.447877316323 0.067799546655 0.000055281031 0.7500000000D+00 0.1000000000D+01 Atom O3 Shell 10 S 6 bf 35 - 35 1.964257356419 -2.347033919514 0.000158735366 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 11 SP 3 bf 36 - 39 1.964257356419 -2.347033919514 0.000158735366 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 12 SP 1 bf 40 - 43 1.964257356419 -2.347033919514 0.000158735366 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 13 D 1 bf 44 - 49 1.964257356419 -2.347033919514 0.000158735366 0.8000000000D+00 0.1000000000D+01 Atom N4 Shell 14 S 6 bf 50 - 50 2.118115905419 1.977858162805 0.000066406909 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N4 Shell 15 SP 3 bf 51 - 54 2.118115905419 1.977858162805 0.000066406909 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N4 Shell 16 SP 1 bf 55 - 58 2.118115905419 1.977858162805 0.000066406909 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 17 D 1 bf 59 - 64 2.118115905419 1.977858162805 0.000066406909 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 18 S 3 bf 65 - 65 4.026812336499 2.037493829963 0.000482009470 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 19 S 1 bf 66 - 66 4.026812336499 2.037493829963 0.000482009470 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 67 - 67 1.114216901130 3.595838949875 0.000010124218 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 68 - 68 1.114216901130 3.595838949875 0.000010124218 0.1612777588D+00 0.1000000000D+01 There are 68 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. 68 basis functions, 144 primitive gaussians, 68 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 150.8671078302 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) (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) (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= 3426136. 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) = -629.496980938 A.U. after 14 cycles Convg = 0.4540D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 68 NOA= 20 NOB= 20 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 3183896. There are 21 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 15 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.38D-15 Conv= 1.00D-12. Inverted reduced A of dimension 109 with in-core refinement. Isotropic polarizability for W= 0.000000 29.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54574 -19.16147 -14.39656 -10.35916 -9.46347 Alpha occ. eigenvalues -- -7.22677 -7.21800 -7.21741 -1.08534 -0.95071 Alpha occ. eigenvalues -- -0.83467 -0.63188 -0.57833 -0.49564 -0.45371 Alpha occ. eigenvalues -- -0.44313 -0.32969 -0.32039 -0.30622 -0.29619 Alpha virt. eigenvalues -- 0.00927 0.00995 0.06013 0.12073 0.25964 Alpha virt. eigenvalues -- 0.30101 0.38348 0.41847 0.44667 0.47095 Alpha virt. eigenvalues -- 0.53382 0.54321 0.64098 0.67782 0.68428 Alpha virt. eigenvalues -- 0.77393 0.81354 0.82942 0.85197 0.85777 Alpha virt. eigenvalues -- 0.87527 0.90044 1.01545 1.03310 1.03518 Alpha virt. eigenvalues -- 1.06928 1.26029 1.31360 1.35278 1.47017 Alpha virt. eigenvalues -- 1.66342 1.66448 1.77786 1.83191 1.83348 Alpha virt. eigenvalues -- 2.01972 2.08513 2.26176 2.26224 2.51364 Alpha virt. eigenvalues -- 2.62595 2.66407 2.87505 2.98664 3.74258 Alpha virt. eigenvalues -- 3.95162 4.17752 4.33024 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.54574 -19.16147 -14.39656 -10.35916 -9.46347 1 1 C 1S 0.00000 -0.00002 0.00004 0.99292 -0.00011 2 2S 0.00005 0.00039 0.00027 0.04816 0.00028 3 2PX -0.00007 -0.00003 0.00016 -0.00007 0.00029 4 2PY 0.00001 0.00015 0.00027 0.00002 -0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00021 -0.00317 -0.00059 -0.00736 0.00171 7 3PX -0.00018 -0.00202 -0.00010 0.00378 0.00018 8 3PY 0.00004 0.00375 -0.00020 -0.00351 -0.00233 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 -0.00026 0.00003 -0.00925 -0.00101 11 4YY 0.00003 -0.00093 0.00005 -0.00818 -0.00038 12 4ZZ 0.00000 -0.00006 -0.00002 -0.00954 -0.00009 13 4XY 0.00001 0.00047 0.00001 -0.00020 0.00001 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 Cl 1S 0.99600 0.00000 0.00000 -0.00001 -0.28466 17 2S 0.01517 0.00001 0.00000 -0.00006 1.02220 18 2PX 0.00005 0.00001 0.00001 0.00000 0.00464 19 2PY 0.00000 0.00001 0.00001 -0.00001 -0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.02103 0.00003 0.00005 -0.00006 0.07432 22 3PX -0.00004 -0.00008 -0.00001 0.00015 0.00115 23 3PY 0.00000 -0.00007 -0.00002 0.00004 0.00006 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4S 0.00153 -0.00064 -0.00001 0.00348 -0.01308 26 4PX 0.00000 -0.00040 -0.00002 0.00215 -0.00159 27 4PY 0.00001 -0.00027 0.00000 0.00011 0.00018 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5XX 0.00755 -0.00007 -0.00004 -0.00013 -0.01607 30 5YY 0.00757 0.00004 -0.00001 -0.00024 -0.01671 31 5ZZ 0.00757 0.00003 0.00000 -0.00018 -0.01661 32 5XY 0.00000 -0.00010 -0.00003 0.00011 0.00001 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 O 1S -0.00001 0.99270 0.00000 -0.00012 0.00005 36 2S -0.00003 0.02554 0.00001 0.00062 0.00019 37 2PX 0.00001 -0.00054 0.00000 0.00003 0.00008 38 2PY -0.00002 0.00120 -0.00002 0.00009 0.00009 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00021 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-0.00057 0.00006 61 4ZZ -0.00003 0.00004 -0.00846 -0.00007 -0.00019 62 4XY -0.00002 0.00011 -0.00002 -0.00028 0.00012 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 H 1S -0.00002 -0.00016 0.00031 0.00024 0.00026 66 2S -0.00001 -0.00027 -0.00059 0.00037 0.00056 67 6 H 1S 0.00000 0.00023 0.00032 -0.00029 -0.00043 68 2S -0.00005 0.00019 -0.00061 -0.00068 0.00076 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -7.22677 -7.21800 -7.21741 -1.08534 -0.95071 1 1 C 1S 0.00007 0.00000 0.00006 -0.13385 -0.04314 2 2S 0.00165 0.00000 0.00027 0.26643 0.09081 3 2PX 0.00023 0.00000 -0.00005 0.08783 0.00132 4 2PY 0.00007 0.00000 -0.00028 -0.13339 0.22789 5 2PZ 0.00000 -0.00020 0.00000 0.00007 0.00000 6 3S -0.00030 0.00000 -0.00061 0.07271 0.02277 7 3PX 0.00600 0.00000 -0.00077 -0.03981 -0.01717 8 3PY -0.00327 0.00000 -0.00368 0.02866 -0.00248 9 3PZ 0.00000 0.00094 0.00000 -0.00001 0.00000 10 4XX -0.00192 0.00000 0.00008 -0.01032 0.00218 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0.00000 -0.00003 0.00000 55 3S -0.00014 -0.00024 -0.00536 0.00000 -0.00082 56 3PX 0.00002 0.00013 -0.00016 0.00000 0.00033 57 3PY -0.00035 -0.00025 -0.00508 0.00000 -0.00006 58 3PZ 0.00000 0.00000 0.00000 -0.00279 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 60 4YY 0.00001 0.00000 0.00010 0.00000 -0.00001 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 65 5 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00014 66 2S 0.00017 0.00049 -0.00020 0.00000 0.00160 67 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 68 2S 0.00001 -0.00003 0.00037 0.00000 -0.00006 41 42 43 44 45 41 3PX 0.30112 42 3PY 0.00000 0.18774 43 3PZ 0.00000 0.00000 0.26727 44 4XX 0.00000 0.00000 0.00000 0.00127 45 4YY 0.00000 0.00000 0.00000 -0.00012 0.00325 46 4ZZ 0.00000 0.00000 0.00000 0.00012 -0.00004 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 4 N 1S 0.00000 0.00009 0.00000 0.00000 0.00000 51 2S -0.00008 -0.00196 0.00000 0.00000 0.00000 52 2PX 0.00012 0.00003 0.00000 0.00000 0.00000 53 2PY -0.00016 -0.00464 0.00000 0.00000 0.00002 54 2PZ 0.00000 0.00000 -0.00198 0.00000 0.00000 55 3S -0.00121 -0.02375 0.00000 0.00020 -0.00054 56 3PX 0.00155 -0.00031 0.00000 0.00000 -0.00002 57 3PY -0.00095 -0.01464 0.00000 0.00011 -0.00010 58 3PZ 0.00000 0.00000 -0.01564 0.00000 0.00000 59 4XX 0.00000 -0.00011 0.00000 0.00000 0.00000 60 4YY 0.00003 0.00137 0.00000 0.00000 0.00004 61 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 62 4XY 0.00007 -0.00001 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00016 0.00000 0.00000 65 5 H 1S -0.00005 -0.00051 0.00000 0.00000 0.00000 66 2S 0.00252 -0.00049 0.00000 -0.00001 -0.00011 67 6 H 1S -0.00001 0.00012 0.00000 0.00000 0.00000 68 2S -0.00024 0.00264 0.00000 -0.00001 0.00005 46 47 48 49 50 46 4ZZ 0.00033 47 4XY 0.00000 0.00166 48 4XZ 0.00000 0.00000 0.00040 49 4YZ 0.00000 0.00000 0.00000 0.00194 50 4 N 1S 0.00000 0.00000 0.00000 0.00000 2.05696 51 2S 0.00000 0.00000 0.00000 0.00000 -0.02492 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00007 -0.00001 0.00000 0.00000 -0.03375 56 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 57 3PY 0.00001 -0.00002 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 -0.00017 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00108 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00099 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00044 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00190 66 2S 0.00000 0.00003 0.00000 0.00000 0.00006 67 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00197 68 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 51 52 53 54 55 51 2S 0.38292 52 2PX 0.00000 0.49632 53 2PY 0.00000 0.00000 0.47756 54 2PZ 0.00000 0.00000 0.00000 0.67909 55 3S 0.33478 0.00000 0.00000 0.00000 0.58426 56 3PX 0.00000 0.13099 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.12653 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.28273 0.00000 59 4XX 0.00593 0.00000 0.00000 0.00000 0.00497 60 4YY 0.00342 0.00000 0.00000 0.00000 0.00220 61 4ZZ -0.01099 0.00000 0.00000 0.00000 -0.01234 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 H 1S 0.03039 0.09365 0.00008 0.00000 0.04702 66 2S -0.00166 0.02722 0.00009 0.00000 -0.02445 67 6 H 1S 0.03137 0.02656 0.06740 0.00000 0.04687 68 2S -0.00044 0.00698 0.01905 0.00000 -0.01780 56 57 58 59 60 56 3PX 0.13215 57 3PY 0.00000 0.12937 58 3PZ 0.00000 0.00000 0.44098 59 4XX 0.00000 0.00000 0.00000 0.00157 60 4YY 0.00000 0.00000 0.00000 -0.00011 0.00118 61 4ZZ 0.00000 0.00000 0.00000 -0.00011 -0.00004 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 H 1S 0.07938 0.00009 0.00000 0.00797 -0.00095 66 2S 0.03895 0.00022 0.00000 0.00338 -0.00155 67 6 H 1S 0.02261 0.05711 0.00000 -0.00009 0.00405 68 2S 0.00889 0.02763 0.00000 -0.00062 0.00211 61 62 63 64 65 61 4ZZ 0.00089 62 4XY 0.00000 0.00077 63 4XZ 0.00000 0.00000 0.00007 64 4YZ 0.00000 0.00000 0.00000 0.00026 65 5 H 1S -0.00073 0.00002 0.00000 0.00000 0.19969 66 2S 0.00001 0.00001 0.00000 0.00000 0.05456 67 6 H 1S -0.00077 0.00310 0.00000 0.00000 -0.00097 68 2S -0.00002 0.00027 0.00000 0.00000 -0.00584 66 67 68 66 2S 0.05111 67 6 H 1S -0.00562 0.19960 68 2S -0.00586 0.05227 0.04360 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.72393 3 2PX 0.62967 4 2PY 0.75374 5 2PZ 0.54006 6 3S 0.31326 7 3PX 0.18160 8 3PY 0.04618 9 3PZ 0.28427 10 4XX 0.01081 11 4YY 0.02592 12 4ZZ -0.03241 13 4XY 0.03590 14 4XZ 0.00804 15 4YZ 0.02934 16 2 Cl 1S 1.99865 17 2S 1.98789 18 2PX 1.98866 19 2PY 1.99241 20 2PZ 1.99226 21 3S 1.46896 22 3PX 0.99134 23 3PY 1.32138 24 3PZ 1.29247 25 4S 0.52638 26 4PX 0.27138 27 4PY 0.63243 28 4PZ 0.64634 29 5XX 0.01387 30 5YY -0.02071 31 5ZZ -0.02047 32 5XY 0.00299 33 5XZ 0.00310 34 5YZ 0.00012 35 3 O 1S 1.99252 36 2S 0.91048 37 2PX 1.02937 38 2PY 0.95699 39 2PZ 0.88951 40 3S 1.02139 41 3PX 0.58167 42 3PY 0.45772 43 3PZ 0.56180 44 4XX -0.00973 45 4YY -0.00165 46 4ZZ -0.00977 47 4XY 0.00844 48 4XZ 0.00198 49 4YZ 0.00912 50 4 N 1S 1.99148 51 2S 0.76624 52 2PX 0.80857 53 2PY 0.79218 54 2PZ 0.98981 55 3S 0.80338 56 3PX 0.40397 57 3PY 0.37438 58 3PZ 0.74869 59 4XX 0.02221 60 4YY 0.01520 61 4ZZ -0.02506 62 4XY 0.00754 63 4XZ 0.00060 64 4YZ 0.00249 65 5 H 1S 0.49561 66 2S 0.14090 67 6 H 1S 0.49596 68 2S 0.13435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.426474 0.245674 0.595023 0.298251 -0.011755 -0.011459 2 Cl 0.245674 17.017462 -0.070629 -0.116341 0.006048 0.007236 3 O 0.595023 -0.070629 7.946972 -0.077672 0.003308 0.002836 4 N 0.298251 -0.116341 -0.077672 6.997904 0.297283 0.302258 5 H -0.011755 0.006048 0.003308 0.297283 0.359917 -0.018287 6 H -0.011459 0.007236 0.002836 0.302258 -0.018287 0.347725 Mulliken atomic charges: 1 1 C 0.457793 2 Cl -0.089450 3 O -0.399838 4 N -0.701683 5 H 0.363487 6 H 0.369692 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.457793 2 Cl -0.089450 3 O -0.399838 4 N 0.031496 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.504253 2 Cl -0.482351 3 O -0.777083 4 N -0.745298 5 H 0.243625 6 H 0.256853 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.504253 2 Cl -0.482351 3 O -0.777083 4 N -0.244820 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 340.1165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6984 Y= 3.6103 Z= -0.0003 Tot= 3.9898 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0688 YY= -28.1646 ZZ= -30.1400 XY= 4.2528 XZ= 0.0002 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3890 YY= 0.2932 ZZ= -1.6822 XY= 4.2528 XZ= 0.0002 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8178 YYY= 11.9900 ZZZ= 0.0004 XYY= 1.8028 XXY= 7.1103 XXZ= 0.0034 XZZ= 0.6041 YZZ= -1.5754 YYZ= 0.0010 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.3638 YYYY= -113.1524 ZZZZ= -28.7431 XXXY= 14.0314 XXXZ= 0.0029 YYYX= 8.8559 YYYZ= 0.0011 ZZZX= 0.0004 ZZZY= -0.0001 XXYY= -61.4657 XXZZ= -48.6701 YYZZ= -27.3581 XXYZ= 0.0029 YYXZ= 0.0019 ZZXY= -1.5831 N-N= 1.508671078302D+02 E-N=-1.791939534259D+03 KE= 6.265858057476D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.54574 136.90693 2 (A)--O -19.16147 29.02692 3 (A)--O -14.39656 21.95475 4 (A)--O -10.35916 15.88707 5 (A)--O -9.46347 21.54668 6 (A)--O -7.22677 20.53406 7 (A)--O -7.21800 20.55412 8 (A)--O -7.21741 20.55276 9 (A)--O -1.08534 2.59143 10 (A)--O -0.95071 2.10752 11 (A)--O -0.83467 2.88414 12 (A)--O -0.63188 1.93521 13 (A)--O -0.57833 1.49337 14 (A)--O -0.49564 2.24381 15 (A)--O -0.45371 1.55111 16 (A)--O -0.44313 2.31716 17 (A)--O -0.32969 2.32814 18 (A)--O -0.32039 2.35572 19 (A)--O -0.30622 1.96665 20 (A)--O -0.29619 2.55535 21 (A)--V 0.00927 2.43591 22 (A)--V 0.00995 2.18850 23 (A)--V 0.06013 1.21309 24 (A)--V 0.12073 1.27595 25 (A)--V 0.25964 1.64243 26 (A)--V 0.30101 2.20183 27 (A)--V 0.38348 2.09824 28 (A)--V 0.41847 2.60947 29 (A)--V 0.44667 2.67258 30 (A)--V 0.47095 2.84679 31 (A)--V 0.53382 2.04528 32 (A)--V 0.54321 2.06070 33 (A)--V 0.64098 2.24142 34 (A)--V 0.67782 3.38987 35 (A)--V 0.68428 2.71731 36 (A)--V 0.77393 2.42933 37 (A)--V 0.81354 2.79723 38 (A)--V 0.82942 2.45063 39 (A)--V 0.85197 3.08151 40 (A)--V 0.85777 2.78127 41 (A)--V 0.87527 2.67606 42 (A)--V 0.90044 2.78121 43 (A)--V 1.01545 2.78505 44 (A)--V 1.03310 2.76890 45 (A)--V 1.03518 3.20057 46 (A)--V 1.06928 3.19060 47 (A)--V 1.26029 2.60218 48 (A)--V 1.31360 2.79644 49 (A)--V 1.35278 2.61375 50 (A)--V 1.47017 2.71118 51 (A)--V 1.66342 2.89921 52 (A)--V 1.66448 2.88991 53 (A)--V 1.77786 2.94154 54 (A)--V 1.83191 3.52038 55 (A)--V 1.83348 2.97776 56 (A)--V 2.01972 3.37106 57 (A)--V 2.08513 3.93052 58 (A)--V 2.26176 3.55928 59 (A)--V 2.26224 3.81808 60 (A)--V 2.51364 4.33673 61 (A)--V 2.62595 3.91426 62 (A)--V 2.66407 4.57502 63 (A)--V 2.87505 4.77423 64 (A)--V 2.98664 5.13613 65 (A)--V 3.74258 10.04223 66 (A)--V 3.95162 10.41628 67 (A)--V 4.17752 12.61235 68 (A)--V 4.33024 12.88728 Total kinetic energy from orbitals= 6.265858057476D+02 Exact polarizability: 41.996 -1.045 31.805 0.000 0.000 14.505 Approx polarizability: 63.393 -8.020 53.128 0.000 -0.002 20.139 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471298 0.000101347 -0.000076187 2 17 -0.000013908 -0.000023779 -0.000008820 3 8 0.000176200 -0.000044623 -0.000096257 4 7 0.000182976 -0.000025891 0.000164315 5 1 0.000107072 -0.000002744 -0.000003119 6 1 0.000018958 -0.000004310 0.000020068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471298 RMS 0.000140386 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000471( 1) 0.000101( 7) -0.000076( 13) 2 Cl -0.000014( 2) -0.000024( 8) -0.000009( 14) 3 O 0.000176( 3) -0.000045( 9) -0.000096( 15) 4 N 0.000183( 4) -0.000026( 10) 0.000164( 16) 5 H 0.000107( 5) -0.000003( 11) -0.000003( 17) 6 H 0.000019( 6) -0.000004( 12) 0.000020( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000471298 RMS 0.000140386 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. 68 basis functions, 144 primitive gaussians, 68 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 150.8671078302 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 150.8671078302 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= 3426091. SCF Done: E(RB+HF-LYP) = -629.495793236 A.U. after 10 cycles Convg = 0.4868D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 68 NOA= 20 NOB= 20 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 3183392. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 29.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54417 -19.16251 -14.39872 -10.36010 -9.46181 Alpha occ. eigenvalues -- -7.22519 -7.21632 -7.21571 -1.08665 -0.95261 Alpha occ. eigenvalues -- -0.83332 -0.63362 -0.58040 -0.49635 -0.45494 Alpha occ. eigenvalues -- -0.44381 -0.32810 -0.31857 -0.30825 -0.29633 Alpha virt. eigenvalues -- 0.00884 0.00974 0.05683 0.11721 0.25841 Alpha virt. eigenvalues -- 0.30030 0.38598 0.42187 0.44910 0.47367 Alpha virt. eigenvalues -- 0.53370 0.54201 0.63809 0.67630 0.68194 Alpha virt. eigenvalues -- 0.77267 0.81232 0.82727 0.85015 0.85885 Alpha virt. eigenvalues -- 0.87681 0.90030 1.01611 1.03302 1.03383 Alpha virt. eigenvalues -- 1.06815 1.25872 1.31180 1.35126 1.46878 Alpha virt. eigenvalues -- 1.66249 1.66257 1.77613 1.83102 1.83183 Alpha virt. eigenvalues -- 2.01801 2.08318 2.26008 2.26041 2.51197 Alpha virt. eigenvalues -- 2.62456 2.66249 2.87355 2.98489 3.74025 Alpha virt. eigenvalues -- 3.95013 4.17773 4.33086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.430105 0.251791 0.593034 0.293412 -0.011489 -0.010855 2 Cl 0.251791 16.995381 -0.070723 -0.115469 0.006155 0.007310 3 O 0.593034 -0.070723 7.954007 -0.078069 0.003656 0.002831 4 N 0.293412 -0.115469 -0.078069 7.005179 0.295413 0.302017 5 H -0.011489 0.006155 0.003656 0.295413 0.368300 -0.018495 6 H -0.010855 0.007310 0.002831 0.302017 -0.018495 0.345988 Mulliken atomic charges: 1 1 C 0.454002 2 Cl -0.074447 3 O -0.404736 4 N -0.702483 5 H 0.356458 6 H 0.371204 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.454002 2 Cl -0.074447 3 O -0.404736 4 N 0.025180 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.499442 2 Cl -0.465052 3 O -0.782793 4 N -0.744749 5 H 0.235122 6 H 0.258030 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.499442 2 Cl -0.465052 3 O -0.782793 4 N -0.251597 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 340.1297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4965 Y= 3.6152 Z= -0.0003 Tot= 3.9127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0481 YY= -28.2144 ZZ= -30.1286 XY= 4.2202 XZ= 0.0001 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4156 YY= 0.2493 ZZ= -1.6649 XY= 4.2202 XZ= 0.0001 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.8250 YYY= 12.0196 ZZZ= 0.0004 XYY= 1.5719 XXY= 7.0337 XXZ= 0.0034 XZZ= 0.5080 YZZ= -1.5784 YYZ= 0.0010 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.2489 YYYY= -113.3062 ZZZZ= -28.7099 XXXY= 13.7327 XXXZ= 0.0028 YYYX= 8.7937 YYYZ= 0.0010 ZZZX= 0.0004 ZZZY= -0.0001 XXYY= -61.6880 XXZZ= -48.6201 YYZZ= -27.3744 XXYZ= 0.0029 YYXZ= 0.0019 ZZXY= -1.6014 N-N= 1.508671078302D+02 E-N=-1.791931200840D+03 KE= 6.265862013632D+02 Exact polarizability: 42.077 -0.991 31.765 0.000 0.000 14.503 Approx polarizability: 63.599 -7.892 52.914 0.000 -0.002 20.139 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004129494 0.000702725 0.000101234 2 17 0.002000349 -0.000206992 -0.000024231 3 8 0.001752489 -0.000895592 -0.000044258 4 7 0.001051449 0.000510437 -0.000025901 5 1 -0.000363466 -0.000089431 -0.000002643 6 1 -0.000311327 -0.000021146 -0.000004201 ------------------------------------------------------------------- Cartesian Forces: Max 0.004129494 RMS 0.001226584 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. 68 basis functions, 144 primitive gaussians, 68 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 150.8671078302 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 150.8671078302 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= 3426091. SCF Done: E(RB+HF-LYP) = -629.498318618 A.U. after 10 cycles Convg = 0.4689D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 68 NOA= 20 NOB= 20 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 3183392. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 29.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54734 -19.16044 -14.39442 -10.35822 -9.46515 Alpha occ. eigenvalues -- -7.22837 -7.21972 -7.21915 -1.08405 -0.94883 Alpha occ. eigenvalues -- -0.83604 -0.63015 -0.57629 -0.49497 -0.45251 Alpha occ. eigenvalues -- -0.44242 -0.33137 -0.32225 -0.30417 -0.29599 Alpha virt. eigenvalues -- 0.00869 0.01103 0.06331 0.12447 0.26082 Alpha virt. eigenvalues -- 0.30169 0.38083 0.41521 0.44417 0.46824 Alpha virt. eigenvalues -- 0.53398 0.54442 0.64387 0.67934 0.68662 Alpha virt. eigenvalues -- 0.77508 0.81462 0.83153 0.85390 0.85662 Alpha virt. eigenvalues -- 0.87376 0.90070 1.01477 1.03312 1.03654 Alpha virt. eigenvalues -- 1.07049 1.26186 1.31542 1.35430 1.47156 Alpha virt. eigenvalues -- 1.66433 1.66641 1.77959 1.83279 1.83512 Alpha virt. eigenvalues -- 2.02141 2.08707 2.26342 2.26408 2.51531 Alpha virt. eigenvalues -- 2.62733 2.66564 2.87655 2.98839 3.74490 Alpha virt. eigenvalues -- 3.95311 4.17728 4.32964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.423394 0.239242 0.596884 0.303033 -0.012000 -0.012067 2 Cl 0.239242 17.039808 -0.070525 -0.117213 0.005941 0.007165 3 O 0.596884 -0.070525 7.940018 -0.077293 0.002973 0.002841 4 N 0.303033 -0.117213 -0.077293 6.990826 0.298945 0.302491 5 H -0.012000 0.005941 0.002973 0.298945 0.351811 -0.018079 6 H -0.012067 0.007165 0.002841 0.302491 -0.018079 0.349466 Mulliken atomic charges: 1 1 C 0.461514 2 Cl -0.104419 3 O -0.394899 4 N -0.700789 5 H 0.370410 6 H 0.368183 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.461514 2 Cl -0.104419 3 O -0.394899 4 N 0.037804 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.508815 2 Cl -0.499650 3 O -0.771250 4 N -0.745572 5 H 0.251960 6 H 0.255697 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.508815 2 Cl -0.499650 3 O -0.771250 4 N -0.237914 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 340.1053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9000 Y= 3.6051 Z= -0.0003 Tot= 4.0751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0920 YY= -28.1148 ZZ= -30.1515 XY= 4.2848 XZ= 0.0002 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3608 YY= 0.3379 ZZ= -1.6988 XY= 4.2848 XZ= 0.0002 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.8083 YYY= 11.9595 ZZZ= 0.0004 XYY= 2.0331 XXY= 7.1844 XXZ= 0.0034 XZZ= 0.6999 YZZ= -1.5725 YYZ= 0.0010 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.5074 YYYY= -112.9992 ZZZZ= -28.7766 XXXY= 14.3241 XXXZ= 0.0031 YYYX= 8.9164 YYYZ= 0.0011 ZZZX= 0.0005 ZZZY= -0.0001 XXYY= -61.2470 XXZZ= -48.7215 YYZZ= -27.3421 XXYZ= 0.0029 YYXZ= 0.0020 ZZXY= -1.5651 N-N= 1.508671078302D+02 E-N=-1.791947383744D+03 KE= 6.265853630954D+02 Exact polarizability: 41.929 -1.097 31.848 0.000 0.000 14.507 Approx polarizability: 63.213 -8.147 53.346 0.000 -0.002 20.139 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004395826 0.000218070 0.000101499 2 17 -0.002039968 0.000237215 -0.000023318 3 8 -0.001576046 0.000520672 -0.000044980 4 7 -0.001431761 -0.000842121 -0.000025924 5 1 0.000387022 -0.000124255 -0.000002852 6 1 0.000264928 -0.000009582 -0.000004426 ------------------------------------------------------------------- Cartesian Forces: Max 0.004395826 RMS 0.001276971 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. 68 basis functions, 144 primitive gaussians, 68 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 150.8671078302 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 150.8671078302 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= 3426091. SCF Done: E(RB+HF-LYP) = -629.494353607 A.U. after 10 cycles Convg = 0.3712D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 68 NOA= 20 NOB= 20 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 3183392. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 29.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54585 -19.16111 -14.39847 -10.35912 -9.46358 Alpha occ. eigenvalues -- -7.22687 -7.21811 -7.21753 -1.08487 -0.95227 Alpha occ. eigenvalues -- -0.83494 -0.63355 -0.58045 -0.49528 -0.45379 Alpha occ. eigenvalues -- -0.44251 -0.32961 -0.32037 -0.30725 -0.29568 Alpha virt. eigenvalues -- 0.00879 0.00992 0.05579 0.11711 0.26000 Alpha virt. eigenvalues -- 0.29976 0.38360 0.41776 0.44651 0.47076 Alpha virt. eigenvalues -- 0.53378 0.54284 0.63777 0.67829 0.68197 Alpha virt. eigenvalues -- 0.77457 0.81207 0.83044 0.84979 0.85805 Alpha virt. eigenvalues -- 0.87521 0.89886 1.01563 1.03266 1.03656 Alpha virt. eigenvalues -- 1.07046 1.25910 1.31328 1.35231 1.46963 Alpha virt. eigenvalues -- 1.66360 1.66392 1.77862 1.83222 1.83408 Alpha virt. eigenvalues -- 2.01918 2.08393 2.26074 2.26139 2.51278 Alpha virt. eigenvalues -- 2.62641 2.66306 2.87573 2.98760 3.74046 Alpha virt. eigenvalues -- 3.95270 4.17749 4.33017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.430111 0.244062 0.596214 0.292724 -0.011160 -0.011318 2 Cl 0.244062 17.019720 -0.070230 -0.117235 0.006125 0.007802 3 O 0.596214 -0.070230 7.936512 -0.077457 0.003420 0.002885 4 N 0.292724 -0.117235 -0.077457 7.008113 0.296440 0.301309 5 H -0.011160 0.006125 0.003420 0.296440 0.361641 -0.018640 6 H -0.011318 0.007802 0.002885 0.301309 -0.018640 0.354020 Mulliken atomic charges: 1 1 C 0.459368 2 Cl -0.090243 3 O -0.391345 4 N -0.703895 5 H 0.362174 6 H 0.363942 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.459368 2 Cl -0.090243 3 O -0.391345 4 N 0.022221 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.501421 2 Cl -0.483613 3 O -0.764914 4 N -0.745252 5 H 0.241133 6 H 0.251225 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.501421 2 Cl -0.483613 3 O -0.764914 4 N -0.252894 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 340.1555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7035 Y= 3.4574 Z= -0.0003 Tot= 3.8543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0861 YY= -28.1953 ZZ= -30.1444 XY= 4.1677 XZ= 0.0002 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3892 YY= 0.2799 ZZ= -1.6691 XY= 4.1677 XZ= 0.0002 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7931 YYY= 11.4837 ZZZ= 0.0004 XYY= 1.7978 XXY= 6.8601 XXZ= 0.0034 XZZ= 0.6012 YZZ= -1.6414 YYZ= 0.0010 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.5583 YYYY= -113.4281 ZZZZ= -28.7531 XXXY= 13.8285 XXXZ= 0.0029 YYYX= 8.4951 YYYZ= 0.0010 ZZZX= 0.0004 ZZZY= -0.0001 XXYY= -61.5118 XXZZ= -48.6870 YYZZ= -27.3781 XXYZ= 0.0029 YYXZ= 0.0019 ZZXY= -1.6198 N-N= 1.508671078302D+02 E-N=-1.791921183745D+03 KE= 6.265857725672D+02 Exact polarizability: 42.051 -1.086 31.843 0.000 0.000 14.508 Approx polarizability: 63.529 -8.192 53.210 0.000 -0.002 20.146 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188853 -0.003030451 0.000101349 2 17 -0.000148919 0.000423455 -0.000023711 3 8 -0.000555717 0.001909986 -0.000045060 4 7 0.000598926 0.001607624 -0.000025630 5 1 -0.000065591 -0.000419027 -0.000002681 6 1 -0.000017552 -0.000491586 -0.000004267 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030451 RMS 0.000964832 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. 68 basis functions, 144 primitive gaussians, 68 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 150.8671078302 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 150.8671078302 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= 3426091. SCF Done: E(RB+HF-LYP) = -629.499721850 A.U. after 10 cycles Convg = 0.3628D-08 -V/T = 2.0047 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 68 NOA= 20 NOB= 20 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 3183392. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 8.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 29.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54564 -19.16184 -14.39467 -10.35920 -9.46336 Alpha occ. eigenvalues -- -7.22667 -7.21790 -7.21731 -1.08582 -0.94915 Alpha occ. eigenvalues -- -0.83441 -0.63022 -0.57623 -0.49603 -0.45366 Alpha occ. eigenvalues -- -0.44372 -0.32978 -0.32043 -0.30517 -0.29671 Alpha virt. eigenvalues -- 0.00972 0.00998 0.06440 0.12441 0.25928 Alpha virt. eigenvalues -- 0.30225 0.38328 0.41918 0.44682 0.47122 Alpha virt. eigenvalues -- 0.53385 0.54357 0.64418 0.67736 0.68659 Alpha virt. eigenvalues -- 0.77316 0.81494 0.82829 0.85435 0.85749 Alpha virt. eigenvalues -- 0.87532 0.90209 1.01529 1.03352 1.03381 Alpha virt. eigenvalues -- 1.06812 1.26149 1.31393 1.35324 1.47069 Alpha virt. eigenvalues -- 1.66293 1.66535 1.77710 1.83160 1.83287 Alpha virt. eigenvalues -- 2.02024 2.08631 2.26219 2.26368 2.51450 Alpha virt. eigenvalues -- 2.62548 2.66507 2.87436 2.98570 3.74468 Alpha virt. eigenvalues -- 3.95055 4.17755 4.33031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.423147 0.247244 0.593720 0.303655 -0.012345 -0.011586 2 Cl 0.247244 17.015212 -0.071026 -0.115452 0.005973 0.006695 3 O 0.593720 -0.071026 7.957526 -0.077888 0.003198 0.002787 4 N 0.303655 -0.115452 -0.077888 6.987887 0.298099 0.303074 5 H -0.012345 0.005973 0.003198 0.298099 0.358207 -0.017934 6 H -0.011586 0.006695 0.002787 0.303074 -0.017934 0.341595 Mulliken atomic charges: 1 1 C 0.456166 2 Cl -0.088646 3 O -0.408316 4 N -0.699374 5 H 0.364802 6 H 0.375368 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.456166 2 Cl -0.088646 3 O -0.408316 4 N 0.040796 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.506871 2 Cl -0.481079 3 O -0.789189 4 N -0.745146 5 H 0.246125 6 H 0.262419 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.506871 2 Cl -0.481079 3 O -0.789189 4 N -0.236602 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 340.0782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6935 Y= 3.7630 Z= -0.0003 Tot= 4.1265 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0513 YY= -28.1348 ZZ= -30.1357 XY= 4.3381 XZ= 0.0002 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3893 YY= 0.3058 ZZ= -1.6951 XY= 4.3381 XZ= 0.0002 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8429 YYY= 12.4938 ZZZ= 0.0004 XYY= 1.8076 XXY= 7.3607 XXZ= 0.0034 XZZ= 0.6071 YZZ= -1.5094 YYZ= 0.0010 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.1700 YYYY= -112.8857 ZZZZ= -28.7334 XXXY= 14.2348 XXXZ= 0.0029 YYYX= 9.2163 YYYZ= 0.0011 ZZZX= 0.0004 ZZZY= -0.0001 XXYY= -61.4205 XXZZ= -48.6534 YYZZ= -27.3387 XXYZ= 0.0029 YYXZ= 0.0019 ZZXY= -1.5463 N-N= 1.508671078302D+02 E-N=-1.791957685208D+03 KE= 6.265857991563D+02 Exact polarizability: 41.945 -1.003 31.772 0.000 0.000 14.502 Approx polarizability: 63.261 -7.845 53.055 0.000 -0.002 20.132 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039792 0.003970869 0.000101387 2 17 0.000166834 -0.000394746 -0.000023842 3 8 0.000725603 -0.002321139 -0.000044175 4 7 -0.000953904 -0.001945864 -0.000026193 5 1 0.000056861 0.000209457 -0.000002817 6 1 -0.000035186 0.000481423 -0.000004360 ------------------------------------------------------------------- Cartesian Forces: Max 0.003970869 RMS 0.001221501 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. 68 basis functions, 144 primitive gaussians, 68 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 150.8671078302 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 150.8671078302 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= 3426091. SCF Done: E(RB+HF-LYP) = -629.497007096 A.U. after 8 cycles Convg = 0.5317D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 68 NOA= 20 NOB= 20 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 3183392. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 29.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54574 -19.16147 -14.39656 -10.35917 -9.46347 Alpha occ. eigenvalues -- -7.22677 -7.21800 -7.21742 -1.08534 -0.95071 Alpha occ. eigenvalues -- -0.83467 -0.63188 -0.57833 -0.49565 -0.45371 Alpha occ. eigenvalues -- -0.44313 -0.32969 -0.32039 -0.30622 -0.29619 Alpha virt. eigenvalues -- 0.00925 0.00996 0.06013 0.12073 0.25963 Alpha virt. eigenvalues -- 0.30101 0.38342 0.41847 0.44673 0.47095 Alpha virt. eigenvalues -- 0.53376 0.54327 0.64097 0.67781 0.68430 Alpha virt. eigenvalues -- 0.77393 0.81354 0.82942 0.85197 0.85778 Alpha virt. eigenvalues -- 0.87527 0.90044 1.01545 1.03309 1.03520 Alpha virt. eigenvalues -- 1.06928 1.26029 1.31360 1.35278 1.47017 Alpha virt. eigenvalues -- 1.66342 1.66448 1.77786 1.83191 1.83348 Alpha virt. eigenvalues -- 2.01972 2.08512 2.26177 2.26223 2.51364 Alpha virt. eigenvalues -- 2.62594 2.66407 2.87505 2.98664 3.74258 Alpha virt. eigenvalues -- 3.95162 4.17752 4.33024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.426554 0.245666 0.594983 0.298223 -0.011755 -0.011460 2 Cl 0.245666 17.017475 -0.070630 -0.116344 0.006048 0.007236 3 O 0.594983 -0.070630 7.947002 -0.077664 0.003308 0.002836 4 N 0.298223 -0.116344 -0.077664 6.997927 0.297282 0.302259 5 H -0.011755 0.006048 0.003308 0.297282 0.359917 -0.018287 6 H -0.011460 0.007236 0.002836 0.302259 -0.018287 0.347724 Mulliken atomic charges: 1 1 C 0.457790 2 Cl -0.089451 3 O -0.399835 4 N -0.701684 5 H 0.363487 6 H 0.369693 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.457790 2 Cl -0.089451 3 O -0.399835 4 N 0.031497 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.504233 2 Cl -0.482354 3 O -0.777071 4 N -0.745309 5 H 0.243634 6 H 0.256868 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.504233 2 Cl -0.482354 3 O -0.777071 4 N -0.244808 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 340.1166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6984 Y= 3.6103 Z= -0.0700 Tot= 3.9904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0688 YY= -28.1646 ZZ= -30.1401 XY= 4.2528 XZ= 0.0003 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3890 YY= 0.2932 ZZ= -1.6822 XY= 4.2528 XZ= 0.0003 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8179 YYY= 11.9900 ZZZ= -0.0854 XYY= 1.8028 XXY= 7.1103 XXZ= -0.1044 XZZ= 0.6042 YZZ= -1.5754 YYZ= -0.0624 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.3641 YYYY= -113.1524 ZZZZ= -28.7434 XXXY= 14.0314 XXXZ= 0.0296 YYYX= 8.8559 YYYZ= -0.0001 ZZZX= 0.0138 ZZZY= -0.0032 XXYY= -61.4657 XXZZ= -48.6703 YYZZ= -27.3582 XXYZ= -0.0043 YYXZ= -0.0334 ZZXY= -1.5832 N-N= 1.508671078302D+02 E-N=-1.791939459864D+03 KE= 6.265857822696D+02 Exact polarizability: 41.998 -1.045 31.806 -0.002 0.003 14.505 Approx polarizability: 63.393 -8.020 53.128 -0.002 0.015 20.139 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119234 0.000462271 -0.000662967 2 17 0.000009661 0.000013136 0.000281581 3 8 0.000080206 -0.000184964 0.000580871 4 7 -0.000180432 -0.000166502 0.001180687 5 1 -0.000006979 -0.000106990 -0.000694330 6 1 -0.000021689 -0.000016951 -0.000685842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180687 RMS 0.000443726 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. 68 basis functions, 144 primitive gaussians, 68 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 150.8671078302 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 150.8671078302 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= 3426091. SCF Done: E(RB+HF-LYP) = -629.497006577 A.U. after 8 cycles Convg = 0.7105D-08 -V/T = 2.0046 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 68 NOA= 20 NOB= 20 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 3183392. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 29.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54574 -19.16147 -14.39656 -10.35917 -9.46347 Alpha occ. eigenvalues -- -7.22677 -7.21800 -7.21742 -1.08534 -0.95071 Alpha occ. eigenvalues -- -0.83467 -0.63188 -0.57833 -0.49564 -0.45372 Alpha occ. eigenvalues -- -0.44313 -0.32969 -0.32039 -0.30622 -0.29619 Alpha virt. eigenvalues -- 0.00919 0.01002 0.06013 0.12073 0.25963 Alpha virt. eigenvalues -- 0.30100 0.38342 0.41847 0.44673 0.47095 Alpha virt. eigenvalues -- 0.53376 0.54326 0.64097 0.67781 0.68430 Alpha virt. eigenvalues -- 0.77393 0.81354 0.82942 0.85197 0.85778 Alpha virt. eigenvalues -- 0.87527 0.90044 1.01545 1.03308 1.03520 Alpha virt. eigenvalues -- 1.06928 1.26029 1.31360 1.35278 1.47017 Alpha virt. eigenvalues -- 1.66342 1.66448 1.77786 1.83189 1.83349 Alpha virt. eigenvalues -- 2.01972 2.08512 2.26175 2.26225 2.51364 Alpha virt. eigenvalues -- 2.62594 2.66407 2.87505 2.98664 3.74258 Alpha virt. eigenvalues -- 3.95162 4.17752 4.33024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.426573 0.245667 0.594980 0.298221 -0.011755 -0.011460 2 Cl 0.245667 17.017470 -0.070630 -0.116344 0.006048 0.007236 3 O 0.594980 -0.070630 7.947000 -0.077665 0.003308 0.002836 4 N 0.298221 -0.116344 -0.077665 6.997927 0.297283 0.302259 5 H -0.011755 0.006048 0.003308 0.297283 0.359914 -0.018287 6 H -0.011460 0.007236 0.002836 0.302259 -0.018287 0.347724 Mulliken atomic charges: 1 1 C 0.457774 2 Cl -0.089447 3 O -0.399830 4 N -0.701680 5 H 0.363490 6 H 0.369693 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.457774 2 Cl -0.089447 3 O -0.399830 4 N 0.031502 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.504221 2 Cl -0.482351 3 O -0.777065 4 N -0.745309 5 H 0.243637 6 H 0.256867 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.504221 2 Cl -0.482351 3 O -0.777065 4 N -0.244805 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 340.1166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6984 Y= 3.6103 Z= 0.0693 Tot= 3.9904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0688 YY= -28.1646 ZZ= -30.1401 XY= 4.2528 XZ= 0.0000 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3890 YY= 0.2932 ZZ= -1.6823 XY= 4.2528 XZ= 0.0000 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8179 YYY= 11.9900 ZZZ= 0.0862 XYY= 1.8028 XXY= 7.1103 XXZ= 0.1112 XZZ= 0.6041 YZZ= -1.5754 YYZ= 0.0644 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.3637 YYYY= -113.1523 ZZZZ= -28.7434 XXXY= 14.0315 XXXZ= -0.0237 YYYX= 8.8559 YYYZ= 0.0022 ZZZX= -0.0129 ZZZY= 0.0030 XXYY= -61.4656 XXZZ= -48.6703 YYZZ= -27.3582 XXYZ= 0.0100 YYXZ= 0.0372 ZZXY= -1.5832 N-N= 1.508671078302D+02 E-N=-1.791939466057D+03 KE= 6.265857841718D+02 Exact polarizability: 41.998 -1.045 31.806 0.003 -0.003 14.505 Approx polarizability: 63.394 -8.020 53.128 0.002 -0.018 20.139 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118881 0.000462892 0.000865698 2 17 0.000009716 0.000013117 -0.000329130 3 8 0.000080425 -0.000185523 -0.000670108 4 7 -0.000180062 -0.000166392 -0.001232509 5 1 -0.000007086 -0.000107050 0.000688834 6 1 -0.000021874 -0.000017045 0.000677215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232509 RMS 0.000477315 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= 1.8738940403D-04 Isotropic polarizability= 29.44 Bohr**3. 1 2 3 1 0.419992D+02 2 -0.104484D+01 0.318064D+02 3 0.174562D-03 -0.109174D-04 0.145048D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.3654619031D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 10 D= 1.2471620275D-03 Max difference in off-diagonal hyperpolarizabilities= 1.2194359499D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.391635D+02 K= 2 block: 1 2 1 0.279965D+02 2 -0.218557D+02 0.188479D+02 K= 3 block: 1 2 3 1 -0.761059D-02 2 -0.161897D-02 -0.152176D-01 3 -0.123820D+01 0.171245D+01 -0.927613D-02 Full mass-weighted force constant matrix: Low frequencies --- -15.1660 -9.7019 -0.0063 -0.0055 -0.0032 14.6310 Low frequencies --- 144.9369 390.6564 436.3676 Diagonal vibrational polarizability: 16.6646196 4.1923027 357.0278585 Diagonal vibrational hyperpolarizability: 117.7229459 17.5736340 -0.1588211 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 -- 144.9288 390.6562 436.3676 Red. masses -- 1.2363 4.7372 10.8582 Frc consts -- 0.0153 0.4260 1.2182 IR Inten -- 278.0944 0.5847 19.8472 Raman Activ -- 0.4260 2.5153 10.9739 Depolar (P) -- 0.7500 0.7033 0.3822 Depolar (U) -- 0.8571 0.8258 0.5530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.06 -0.21 0.00 -0.16 0.05 0.00 2 17 0.00 0.00 0.00 0.02 0.16 0.00 0.39 -0.04 0.00 3 8 0.00 0.00 -0.01 0.24 -0.13 0.00 -0.43 -0.09 0.00 4 7 0.00 0.00 0.13 -0.30 -0.06 0.00 -0.29 0.14 0.00 5 1 0.00 0.00 -0.62 -0.32 0.37 0.00 -0.30 0.42 0.00 6 1 0.00 0.00 -0.78 -0.66 -0.29 0.00 -0.50 0.02 0.00 4 5 6 A A A Frequencies -- 529.7903 631.6089 688.4170 Red. masses -- 1.1744 3.7466 4.4736 Frc consts -- 0.1942 0.8806 1.2491 IR Inten -- 0.4891 123.6287 11.9936 Raman Activ -- 2.6316 6.4841 0.7542 Depolar (P) -- 0.7500 0.2367 0.7500 Depolar (U) -- 0.8571 0.3828 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.33 0.02 0.00 0.00 0.00 0.50 2 17 0.00 0.00 -0.02 -0.08 -0.02 0.00 0.00 0.00 -0.03 3 8 0.00 0.00 -0.01 -0.13 -0.18 0.00 0.00 0.00 -0.19 4 7 0.00 0.00 -0.01 0.09 0.19 0.00 0.00 0.00 -0.12 5 1 0.00 0.00 -0.81 0.07 0.78 0.00 0.00 0.00 0.42 6 1 0.00 0.00 0.58 -0.40 -0.11 0.00 0.00 0.00 -0.73 7 8 9 A A A Frequencies -- 1125.4885 1276.2726 1633.9421 Red. masses -- 1.8699 3.3274 1.1894 Frc consts -- 1.3955 3.1933 1.8709 IR Inten -- 1.0073 303.3936 107.7702 Raman Activ -- 5.2302 3.1801 2.6696 Depolar (P) -- 0.2233 0.5467 0.7484 Depolar (U) -- 0.3650 0.7069 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.33 0.15 0.00 -0.03 0.00 0.00 2 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.04 0.14 0.00 -0.08 0.06 0.00 0.01 -0.02 0.00 4 7 0.06 -0.19 0.00 -0.19 -0.13 0.00 0.06 0.10 0.00 5 1 0.03 0.48 0.00 -0.17 -0.87 0.00 0.08 -0.67 0.00 6 1 -0.59 -0.60 0.00 0.11 0.04 0.00 -0.64 -0.34 0.00 10 11 12 A A A Frequencies -- 1920.7959 3602.0125 3735.3297 Red. masses -- 11.8829 1.0453 1.1061 Frc consts -- 25.8307 7.9910 9.0928 IR Inten -- 443.3299 64.6968 62.7007 Raman Activ -- 8.2854 117.4601 53.9500 Depolar (P) -- 0.4079 0.1591 0.7454 Depolar (U) -- 0.5795 0.2745 0.8541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.20 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 -0.03 -0.16 0.00 -0.03 -0.04 0.00 0.07 -0.05 0.00 5 1 -0.06 0.26 0.00 0.80 0.03 0.00 -0.59 -0.02 0.00 6 1 -0.04 -0.16 0.00 -0.32 0.51 0.00 -0.42 0.68 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 17 and mass 34.96885 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 78.98249 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 160.22238 363.49348 523.71584 X 0.99802 0.06290 0.00001 Y -0.06290 0.99802 0.00001 Z -0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54059 0.23828 0.16538 Rotational constants (GHZ): 11.26398 4.96499 3.44603 Zero-point vibrational energy 96392.8 (Joules/Mol) 23.03842 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.52 562.07 627.83 762.25 908.74 (Kelvin) 990.48 1619.32 1836.27 2350.88 2763.59 5182.49 5374.30 Zero-point correction= 0.036714 (Hartree/Particle) Thermal correction to Energy= 0.041295 Thermal correction to Enthalpy= 0.042239 Thermal correction to Gibbs Free Energy= 0.009020 Sum of electronic and zero-point Energies= -629.460267 Sum of electronic and thermal Energies= -629.455686 Sum of electronic and thermal Enthalpies= -629.454741 Sum of electronic and thermal Free Energies= -629.487960 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.913 14.234 69.915 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.015 Rotational 0.889 2.981 24.926 Vibrational 24.136 8.272 5.975 Vibration 1 0.616 1.908 2.738 Vibration 2 0.758 1.490 0.998 Vibration 3 0.797 1.391 0.838 Vibration 4 0.885 1.184 0.588 Q Log10(Q) Ln(Q) Total Bot 0.709396D-04 -4.149111 -9.553681 Total V=0 0.547204D+13 12.738149 29.330673 Vib (Bot) 0.411276D-16 -16.385867 -37.729852 Vib (Bot) 1 0.140111D+01 0.146472 0.337264 Vib (Bot) 2 0.459347D+00 -0.337859 -0.777949 Vib (Bot) 3 0.397302D+00 -0.400879 -0.923058 Vib (Bot) 4 0.301931D+00 -0.520092 -1.197556 Vib (V=0) 0.317244D+01 0.501394 1.154502 Vib (V=0) 1 0.198765D+01 0.298340 0.686953 Vib (V=0) 2 0.117897D+01 0.071503 0.164641 Vib (V=0) 3 0.113863D+01 0.056383 0.129826 Vib (V=0) 4 0.108409D+01 0.035066 0.080742 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.275900D+08 7.440751 17.132963 Rotational 0.625179D+05 4.796004 11.043208 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471298 0.000101347 -0.000076187 2 17 -0.000013908 -0.000023779 -0.000008820 3 8 0.000176200 -0.000044623 -0.000096257 4 7 0.000182976 -0.000025891 0.000164315 5 1 0.000107072 -0.000002744 -0.000003119 6 1 0.000018958 -0.000004310 0.000020068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471298 RMS 0.000140386 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000471( 1) 0.000101( 7) -0.000076( 13) 2 Cl -0.000014( 2) -0.000024( 8) -0.000009( 14) 3 O 0.000176( 3) -0.000045( 9) -0.000096( 15) 4 N 0.000183( 4) -0.000026( 10) 0.000164( 16) 5 H 0.000107( 5) -0.000003( 11) -0.000003( 17) 6 H 0.000019( 6) -0.000004( 12) 0.000020( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000471298 RMS 0.000140386 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 1.05454 Y1 0.00014 0.16090 Z1 -0.20130 -0.00011 0.49029 X2 -0.04364 0.00000 -0.00521 0.04045 Y2 0.00000 -0.03509 -0.00001 0.00000 0.01027 Z2 -0.01843 -0.00001 -0.05813 0.00796 0.00001 X3 -0.63401 -0.00017 0.29864 0.00323 0.00000 Y3 -0.00019 -0.07320 0.00010 0.00000 0.01364 Z3 0.32575 0.00010 -0.27538 0.03113 0.00000 X4 -0.35550 0.00003 -0.08103 0.00035 0.00000 Y4 0.00004 -0.04249 0.00002 0.00000 0.00824 Z4 -0.09119 0.00002 -0.16406 -0.03043 0.00000 X5 0.00105 0.00000 -0.03654 -0.00223 0.00000 Y5 0.00001 0.00006 0.00001 0.00000 0.00413 Z5 -0.00403 0.00000 -0.01149 -0.00194 0.00000 X6 -0.02243 -0.00001 0.02544 0.00184 0.00000 Y6 0.00001 -0.01018 -0.00001 0.00000 -0.00120 Z6 -0.01080 0.00000 0.01878 -0.00151 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.15701 X3 0.03536 0.71280 Y3 0.00000 0.00018 0.03550 Z3 -0.05120 -0.35899 -0.00010 0.29772 X4 -0.02064 -0.08190 0.00000 0.00293 0.83828 Y4 -0.00001 -0.00001 0.01986 0.00000 -0.00005 Z4 -0.04396 0.02664 0.00000 0.02772 -0.05283 X5 -0.00318 0.00178 0.00000 0.00393 -0.08186 Y5 0.00000 0.00000 -0.00373 0.00000 0.00001 Z5 0.00101 0.00362 0.00000 0.00112 -0.04325 X6 -0.00108 -0.00190 0.00000 -0.00476 -0.31937 Y6 0.00000 0.00000 0.00794 0.00000 0.00000 Z6 -0.00474 -0.00528 0.00000 0.00002 0.19483 Y4 Z4 X5 Y5 Z5 Y4 0.01356 Z4 -0.00009 0.85651 X5 0.00002 -0.04176 0.06976 Y5 -0.00218 0.00005 -0.00001 0.00694 Z5 0.00006 -0.45154 0.05243 -0.00006 0.46867 X6 0.00001 0.18958 0.01150 0.00000 -0.00682 Y6 0.00302 0.00002 0.00000 -0.00521 0.00000 Z6 0.00002 -0.22467 0.02512 0.00000 -0.00777 X6 Y6 Z6 X6 0.33036 Y6 0.00000 0.00563 Z6 -0.20237 -0.00001 0.21839 Eigenvalues --- 0.00211 0.01364 0.02668 0.07686 0.14965 Eigenvalues --- 0.16476 0.21222 0.28923 0.49619 1.11034 Eigenvalues --- 1.20691 1.86060 Angle between quadratic step and forces= 63.62 degrees. Linear search not attempted -- first point. TrRot= -0.000102 -0.000001 -0.000083 -0.000009 0.000060 -0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.21462 -0.00047 0.00000 -0.00047 -0.00063 0.21399 Y1 -0.00061 0.00010 0.00000 0.00053 0.00053 -0.00008 Z1 -1.01339 -0.00008 0.00000 -0.00006 -0.00016 -1.01355 X2 0.16304 -0.00001 0.00000 -0.00002 0.00003 0.16307 Y2 0.00028 -0.00002 0.00000 -0.00012 -0.00012 0.00016 Z2 2.44338 -0.00001 0.00000 -0.00002 -0.00012 2.44327 X3 2.15161 0.00018 0.00000 -0.00031 -0.00054 2.15107 Y3 0.00006 -0.00004 0.00000 -0.00016 -0.00020 -0.00014 Z3 -2.17657 -0.00010 0.00000 -0.00031 -0.00053 -2.17709 X4 -2.16855 0.00018 0.00000 0.00015 -0.00007 -2.16862 Y4 -0.00021 -0.00003 0.00000 -0.00001 0.00003 -0.00017 Z4 -1.92243 0.00016 0.00000 0.00035 0.00040 -1.92203 X5 -2.40768 0.00011 0.00000 0.00177 0.00143 -2.40624 Y5 0.00003 0.00000 0.00000 -0.00039 -0.00034 -0.00031 Z5 -3.81703 0.00000 0.00000 0.00015 0.00021 -3.81681 X6 -3.68479 0.00002 0.00000 -0.00006 -0.00021 -3.68501 Y6 -0.00023 0.00000 0.00000 0.00005 0.00011 -0.00012 Z6 -0.77061 0.00002 0.00000 0.00005 0.00019 -0.77042 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.001432 0.001800 YES RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-2.665801D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H2Cl1N1O1|PCUSER|14-Dec-2010|0||# B3LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Carbamoyl chloride||0,1|C,0. 1135746088,-0.0003221973,-0.5362609461|Cl,0.0862766203,0.0001492637,1. 2929823563|O,1.1385836747,0.0000329392,-1.1517896488|N,-1.1475462768,- 0.0001088888,-1.017306073|H,-1.2740877721,0.0000152424,-2.0198833778|H ,-1.9499078844,-0.0001208337,-0.4077913001||Version=x86-Win32-G03RevB. 04|State=1-A|HF=-629.4969809|RMSD=4.540e-009|RMSF=1.404e-004|Dipole=-1 .477005,-0.0002529,-0.531471|DipoleDeriv=1.8404105,-0.0000992,-0.08887 79,0.0000493,0.4044717,0.0000944,-0.0000692,0.0002766,2.2678783,-0.205 2183,0.000005,0.0358463,0.00001,-0.1615923,-0.0003246,0.0017901,-0.000 097,-1.080241,-1.0504769,0.0001455,0.3907742,-0.0002161,-0.3309957,0.0 001747,0.355065,-0.0001119,-0.9497757,-1.0098412,-0.0000847,-0.3246132 ,0.0000977,-0.6384859,-0.0000183,-0.3774959,-0.0001077,-0.5875664,0.16 87512,0.0000092,-0.0063728,0.0000351,0.3659543,0.000036,0.0352208,0.00 0013,0.1961695,0.2563747,0.0000242,-0.0067567,0.0000239,0.3606478,0.00 00379,-0.0145109,0.000027,0.1535353|Polar=31.7008972,0.0007782,14.5048 329,-0.0706257,0.0022991,42.1047332|PolarDeriv=-4.0163797,-0.0025,-0.2 411547,1.432832,0.0002113,-0.0070967,-0.0047339,0.4847088,-0.0057351,- 0.0016715,-1.2920665,-0.0053544,3.5198046,0.0006108,0.6646441,-1.47637 65,-0.0025728,-7.1394001,0.2515577,0.001018,-0.0409991,4.9655128,0.000 225,-0.5296205,0.0006325,0.2404797,0.0024249,0.000279,5.6444828,0.0020 217,0.5863095,-0.0000923,0.2379865,0.0926421,0.0017507,16.9204294,11.0 227734,0.0015049,0.3610842,-2.7599677,-0.0004219,1.6174828,0.0028223,3 .2520801,0.0021769,0.0004949,-2.2364732,0.0017708,-3.5075147,-0.000395 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CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 5 minutes 5.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 14:16:09 2010.