Entering Gaussian System, Link 0=g03 Initial command: /home/gaussian/g03/l1.exe /disk2/scratch2/Gau-20187.inp -scrdir=/disk2/scratch2/ Entering Link 1 = /home/gaussian/g03/l1.exe PID= 20188. 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.03, 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-Linux-G03RevB.03 4-May-2003 8-Jun-2005 ********************************************* %chk=wu3.chk ----------------------------------------------------- # hf/6-31g(d) guess=read geom=checkpoint freq=noraman ----------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------- Wu JACS 1987 109 908 3 ---------------------- Z-Matrix taken from the checkpoint file: wu3.chk Charge = 0 Multiplicity = 1 C O,1,B1 H,1,B2,2,A1 Na,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,4,D2,0 C,1,B5,2,A4,4,D3,0 C,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 H,7,B9,6,A8,1,D7,0 H,7,B10,6,A9,1,D8,0 H,7,B11,6,A10,1,D9,0 Variables: B1=1.23461091 B2=1.94373309 B3=2.17125166 B4=1.08518881 B5=1.50959739 B6=1.53572926 B7=1.08305079 B8=1.08226271 B9=1.08401765 B10=1.08509836 B11=1.08671134 A1=105.77754678 A2=96.50652206 A3=119.47929739 A4=121.63261581 A5=109.26156617 A6=109.12348997 A7=109.49424513 A8=110.94786251 A9=110.43594766 A10=111.35673955 D1=-1.56039878 D2=94.2430462 D3=-109.84140323 D4=-78.14119309 D5=42.14414801 D6=160.51800571 D7=61.00840365 D8=-178.87552697 D9=-59.36252807 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.2346 calculate D2E/DX2 analytically ! ! B2 1.9437 calculate D2E/DX2 analytically ! ! B3 2.1713 calculate D2E/DX2 analytically ! ! B4 1.0852 calculate D2E/DX2 analytically ! ! B5 1.5096 calculate D2E/DX2 analytically ! ! B6 1.5357 calculate D2E/DX2 analytically ! ! B7 1.0831 calculate D2E/DX2 analytically ! ! B8 1.0823 calculate D2E/DX2 analytically ! ! B9 1.084 calculate D2E/DX2 analytically ! ! B10 1.0851 calculate D2E/DX2 analytically ! ! B11 1.0867 calculate D2E/DX2 analytically ! ! A1 105.7775 calculate D2E/DX2 analytically ! ! A2 96.5065 calculate D2E/DX2 analytically ! ! A3 119.4793 calculate D2E/DX2 analytically ! ! A4 121.6326 calculate D2E/DX2 analytically ! ! A5 109.2616 calculate D2E/DX2 analytically ! ! A6 109.1235 calculate D2E/DX2 analytically ! ! A7 109.4942 calculate D2E/DX2 analytically ! ! A8 110.9479 calculate D2E/DX2 analytically ! ! A9 110.4359 calculate D2E/DX2 analytically ! ! A10 111.3567 calculate D2E/DX2 analytically ! ! D1 -1.5604 calculate D2E/DX2 analytically ! ! D2 94.243 calculate D2E/DX2 analytically ! ! D3 -109.8414 calculate D2E/DX2 analytically ! ! D4 -78.1412 calculate D2E/DX2 analytically ! ! D5 42.1441 calculate D2E/DX2 analytically ! ! D6 160.518 calculate D2E/DX2 analytically ! ! D7 61.0084 calculate D2E/DX2 analytically ! ! D8 -178.8755 calculate D2E/DX2 analytically ! ! D9 -59.3625 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102662 -0.478824 -0.249228 2 8 0 -0.102662 -0.478824 0.985383 3 1 0 1.767840 -0.478824 -0.777736 4 11 0 2.053805 -0.537568 1.231421 5 1 0 -0.198186 -1.418676 -0.783260 6 6 0 -0.505836 0.741620 -1.040968 7 6 0 -2.037364 0.854506 -1.053005 8 1 0 -0.073452 1.621692 -0.581060 9 1 0 -0.120980 0.661353 -2.049301 10 1 0 -2.425817 0.964038 -0.046923 11 1 0 -2.349217 1.715851 -1.634616 12 1 0 -2.495571 -0.025395 -1.496585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.234611 0.000000 3 H 1.943733 2.570479 0.000000 4 Na 2.616509 2.171252 2.030255 0.000000 5 H 1.085189 2.005129 2.179130 3.147499 0.000000 6 C 1.509597 2.399610 2.593912 3.654016 2.197257 7 C 2.483324 3.110605 4.041425 4.888162 2.936442 8 H 2.126766 2.620451 2.800216 3.531673 3.049636 9 H 2.130869 3.241858 2.546473 4.114637 2.436256 10 H 2.742231 2.923107 4.494741 4.894486 3.343928 11 H 3.432624 4.089988 4.743522 5.716525 3.895767 12 H 2.736331 3.477322 4.347300 5.329273 2.779936 6 7 8 9 10 6 C 0.000000 7 C 1.535729 0.000000 8 H 1.083051 2.160615 0.000000 9 H 1.082263 2.168511 1.755062 0.000000 10 H 2.173458 1.084018 2.500286 3.068128 0.000000 11 H 2.167855 1.085098 2.509572 2.499794 1.758368 12 H 2.180583 1.086711 3.068834 2.532943 1.756519 11 12 11 H 0.000000 12 H 1.752829 0.000000 Stoichiometry C3H7NaO Framework group C1[X(C3H7NaO)] Deg. of freedom 30 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 0.057546 -0.052805 0.543900 2 8 0 -0.585351 -0.930929 -0.039063 3 1 0 -1.147326 1.463620 0.707717 4 11 0 -2.438655 0.188414 -0.202367 5 1 0 0.109985 -0.059938 1.627797 6 6 0 1.180013 0.691353 -0.138141 7 6 0 2.434321 -0.194437 -0.161634 8 1 0 0.880463 0.935696 -1.149855 9 1 0 1.374828 1.615125 0.390996 10 1 0 2.252905 -1.108565 -0.715305 11 1 0 3.260013 0.330351 -0.630962 12 1 0 2.745856 -0.466079 0.843403 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8371830 1.8920168 1.7798689 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 186.5166811761 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 Initial guess read from the checkpoint file: wu3.chk 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RHF) = -354.334384773 A.U. after 1 cycles Convg = 0.1267D-08 -V/T = 2.0010 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 93 NOA= 22 NOB= 22 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 36 vectors were produced by pass 5. 17 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.62D-15 Conv= 1.00D-12. Inverted reduced A of dimension 236 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 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) (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) (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 -- -40.46541 -20.50894 -11.31443 -11.20861 -11.20755 Alpha occ. eigenvalues -- -2.78380 -1.50743 -1.50638 -1.50468 -1.34522 Alpha occ. eigenvalues -- -1.03621 -0.87919 -0.76494 -0.64470 -0.60426 Alpha occ. eigenvalues -- -0.57327 -0.55200 -0.51446 -0.48279 -0.47913 Alpha occ. eigenvalues -- -0.38368 -0.27649 Alpha virt. eigenvalues -- 0.00977 0.05173 0.07064 0.10561 0.13670 Alpha virt. eigenvalues -- 0.20977 0.22054 0.24841 0.27662 0.30342 Alpha virt. eigenvalues -- 0.32442 0.33622 0.33720 0.34919 0.36023 Alpha virt. eigenvalues -- 0.40921 0.47375 0.49128 0.50367 0.51388 Alpha virt. eigenvalues -- 0.52339 0.57968 0.64432 0.71580 0.74769 Alpha virt. eigenvalues -- 0.77233 0.79290 0.87725 0.95409 0.97355 Alpha virt. eigenvalues -- 0.97603 1.04553 1.11299 1.14304 1.17248 Alpha virt. eigenvalues -- 1.19139 1.20369 1.22326 1.26031 1.26539 Alpha virt. eigenvalues -- 1.32130 1.35765 1.42522 1.51098 1.59470 Alpha virt. eigenvalues -- 1.67152 1.71389 1.84995 1.90880 1.99111 Alpha virt. eigenvalues -- 2.04247 2.14745 2.17244 2.24092 2.28388 Alpha virt. eigenvalues -- 2.30742 2.44300 2.53702 2.59213 2.62559 Alpha virt. eigenvalues -- 2.69253 2.77305 2.88517 2.96708 3.04198 Alpha virt. eigenvalues -- 3.22447 3.38686 4.39166 4.59018 4.72570 Alpha virt. eigenvalues -- 4.92566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.518687 0.387839 0.101594 0.021496 0.389183 0.346322 2 O 0.387839 8.343443 -0.036652 0.085145 -0.045601 -0.065696 3 H 0.101594 -0.036652 1.140386 0.243553 -0.035805 -0.024599 4 Na 0.021496 0.085145 0.243553 10.178133 -0.016729 -0.015364 5 H 0.389183 -0.045601 -0.035805 -0.016729 0.595278 -0.069075 6 C 0.346322 -0.065696 -0.024599 -0.015364 -0.069075 5.195384 7 C -0.049656 -0.000273 0.002713 0.007014 -0.002859 0.301379 8 H -0.036450 0.003359 -0.007721 -0.002638 0.004343 0.398889 9 H -0.033561 0.002783 -0.000221 0.000001 0.003437 0.386153 10 H -0.003762 0.002877 -0.000033 0.000464 0.000747 -0.035899 11 H 0.004289 -0.000028 -0.000026 -0.000565 -0.000196 -0.034704 12 H -0.002606 0.000042 -0.000118 -0.000190 0.002072 -0.037698 7 8 9 10 11 12 1 C -0.049656 -0.036450 -0.033561 -0.003762 0.004289 -0.002606 2 O -0.000273 0.003359 0.002783 0.002877 -0.000028 0.000042 3 H 0.002713 -0.007721 -0.000221 -0.000033 -0.000026 -0.000118 4 Na 0.007014 -0.002638 0.000001 0.000464 -0.000565 -0.000190 5 H -0.002859 0.004343 0.003437 0.000747 -0.000196 0.002072 6 C 0.301379 0.398889 0.386153 -0.035899 -0.034704 -0.037698 7 C 5.158014 -0.041554 -0.038170 0.388074 0.394271 0.387780 8 H -0.041554 0.522388 -0.022447 -0.001895 -0.002887 0.003995 9 H -0.038170 -0.022447 0.514781 0.003861 -0.003105 -0.002004 10 H 0.388074 -0.001895 0.003861 0.516849 -0.026452 -0.027539 11 H 0.394271 -0.002887 -0.003105 -0.026452 0.529654 -0.027855 12 H 0.387780 0.003995 -0.002004 -0.027539 -0.027855 0.544915 Mulliken atomic charges: 1 1 C 0.356627 2 O -0.677239 3 H -0.383071 4 Na 0.499679 5 H 0.175203 6 C -0.345092 7 C -0.506733 8 H 0.182617 9 H 0.188490 10 H 0.182707 11 H 0.167605 12 H 0.159207 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.148759 2 O -0.677239 3 H 0.000000 4 Na 0.499679 5 H 0.000000 6 C 0.026015 7 C 0.002786 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.443729 2 O -1.075881 3 H -0.826815 4 Na 0.705394 5 H -0.151952 6 C -0.041055 7 C 0.131958 8 H -0.042401 9 H -0.022835 10 H -0.024187 11 H -0.059160 12 H -0.036796 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.464962 2 O -1.075881 3 H 0.000000 4 Na 0.705394 5 H 0.000000 6 C -0.106291 7 C 0.011816 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 657.1861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3587 Y= -1.0492 Z= -1.7048 Tot= 3.9100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6725 YY= -42.0816 ZZ= -32.2877 XY= 3.3739 XZ= 5.3838 YZ= -3.4434 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.6748 YY= -12.7343 ZZ= -2.9404 XY= 3.3739 XZ= 5.3838 YZ= -3.4434 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -88.1564 YYY= -16.6214 ZZZ= -7.3679 XYY= 1.9105 XXY= -6.2798 XXZ= -13.4220 XZZ= -8.4428 YZZ= -5.0650 YYZ= -6.7666 XYZ= 4.7065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.7488 YYYY= -163.4726 ZZZZ= -78.4307 XXXY= 17.0546 XXXZ= 36.2219 YYYX= 23.0204 YYYZ= -10.9014 ZZZX= 19.0844 ZZZY= -9.2485 XXYY= -131.6220 XXZZ= -106.5143 YYZZ= -40.5427 XXYZ= -10.3851 YYXZ= 11.2040 ZZXY= 5.8806 N-N= 1.865166811761D+02 E-N=-1.214608051443D+03 KE= 3.539930377179D+02 Exact polarizability: 67.132 -10.643 52.423 -1.463 2.198 43.021 Approx polarizability: 44.947 -3.399 43.425 1.034 2.752 37.317 Full mass-weighted force constant matrix: Low frequencies --- -654.6686 -2.5878 -0.7351 0.0008 0.0017 0.0019 Low frequencies --- 3.5727 80.9516 127.3750 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 130.1557800 134.2190106 123.7345936 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 -- -654.6686 80.9515 127.3749 Red. masses -- 1.2961 4.0068 2.8046 Frc consts -- 0.3273 0.0155 0.0268 IR Inten -- 2499.9477 21.3181 35.7301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.12 0.02 0.00 -0.02 0.18 0.00 -0.17 0.02 2 8 -0.02 -0.02 -0.02 0.03 -0.05 0.20 -0.08 -0.13 0.04 3 1 0.72 -0.64 0.02 -0.07 -0.03 0.16 0.11 -0.19 0.28 4 11 0.02 -0.02 0.00 0.11 0.02 -0.17 0.07 0.13 -0.02 5 1 0.17 -0.12 0.01 0.01 -0.01 0.18 0.17 -0.26 0.01 6 6 0.01 0.00 0.00 -0.07 0.05 0.13 -0.11 -0.08 -0.08 7 6 -0.01 -0.01 0.00 -0.12 -0.01 -0.24 0.07 0.17 0.04 8 1 0.02 0.01 0.00 -0.22 0.23 0.22 -0.16 -0.28 -0.12 9 1 0.06 0.01 -0.02 0.05 -0.05 0.25 -0.27 0.02 -0.22 10 1 -0.02 -0.01 0.01 -0.26 0.11 -0.38 0.25 0.02 0.22 11 1 0.00 -0.02 -0.01 -0.17 0.04 -0.28 -0.06 0.25 -0.10 12 1 -0.01 0.00 0.00 0.04 -0.21 -0.34 0.16 0.43 0.08 4 5 6 A A A Frequencies -- 241.9207 275.9484 362.7699 Red. masses -- 1.1066 4.5678 3.8508 Frc consts -- 0.0382 0.2049 0.2986 IR Inten -- 2.5459 30.4852 161.9940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.03 0.02 -0.07 0.07 -0.01 0.07 2 8 -0.02 -0.04 0.05 0.09 -0.04 -0.10 -0.23 0.28 0.00 3 1 0.04 0.01 -0.08 -0.17 0.11 0.15 -0.20 -0.01 0.70 4 11 0.01 0.01 0.01 0.26 0.00 0.08 0.10 -0.13 -0.03 5 1 0.03 0.06 -0.02 -0.04 0.02 -0.07 0.31 -0.26 0.06 6 6 -0.01 -0.01 -0.05 -0.16 0.10 -0.09 0.00 -0.04 -0.06 7 6 0.01 0.02 0.01 -0.29 -0.06 0.11 0.03 -0.02 0.00 8 1 0.02 -0.02 -0.06 -0.14 0.00 -0.12 -0.07 -0.18 -0.07 9 1 -0.04 0.00 -0.05 -0.16 0.13 -0.15 0.01 0.02 -0.17 10 1 0.22 0.25 -0.45 -0.40 -0.08 0.17 0.12 0.00 -0.07 11 1 0.17 0.24 0.53 -0.13 -0.26 0.18 0.06 0.03 0.11 12 1 -0.34 -0.42 0.00 -0.49 -0.03 0.18 -0.05 -0.07 0.02 7 8 9 A A A Frequencies -- 380.2550 549.2353 690.0496 Red. masses -- 2.2170 2.3291 1.4694 Frc consts -- 0.1889 0.4140 0.4122 IR Inten -- 99.4599 17.3130 177.1531 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.05 -0.08 0.07 0.16 -0.12 0.09 -0.05 2 8 0.13 0.00 0.02 0.15 0.07 -0.10 0.00 -0.07 0.02 3 1 -0.05 -0.35 0.61 -0.08 0.01 0.04 -0.47 -0.18 0.72 4 11 -0.14 0.03 -0.05 -0.01 0.01 0.01 0.02 0.01 0.00 5 1 0.42 -0.22 0.04 -0.35 0.10 0.17 -0.21 0.24 -0.06 6 6 0.00 0.06 -0.08 -0.08 -0.15 0.02 0.03 0.01 -0.02 7 6 -0.07 -0.04 0.04 0.02 -0.01 -0.03 0.07 -0.03 -0.01 8 1 -0.06 -0.07 -0.09 -0.28 -0.58 -0.02 0.18 0.11 -0.05 9 1 0.03 0.11 -0.17 -0.03 0.08 -0.40 0.08 -0.03 0.05 10 1 -0.13 -0.03 0.04 0.18 0.04 -0.15 0.10 -0.03 -0.01 11 1 0.06 -0.16 0.13 -0.09 0.21 0.02 0.04 0.01 -0.03 12 1 -0.23 -0.06 0.08 0.10 -0.09 -0.07 0.10 -0.02 -0.02 10 11 12 A A A Frequencies -- 864.9693 958.7119 1062.3893 Red. masses -- 1.2637 1.6889 2.5707 Frc consts -- 0.5570 0.9146 1.7095 IR Inten -- 0.8372 23.5118 0.2528 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.07 0.05 -0.13 0.00 -0.05 0.05 2 8 0.04 0.04 0.00 0.02 0.02 0.03 -0.04 -0.03 -0.02 3 1 0.03 0.02 0.03 0.02 -0.04 0.12 0.05 -0.04 0.15 4 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.07 0.06 0.00 0.23 0.13 -0.14 -0.43 0.16 0.07 6 6 -0.06 -0.10 -0.05 0.00 -0.11 0.06 0.26 -0.09 -0.01 7 6 -0.04 -0.02 -0.03 -0.11 0.02 0.07 -0.17 0.16 -0.04 8 1 -0.11 0.41 0.10 0.36 -0.21 -0.07 0.16 -0.16 0.00 9 1 0.23 -0.37 0.33 -0.14 -0.09 0.06 0.47 -0.05 -0.17 10 1 0.43 -0.20 0.12 -0.09 0.17 -0.18 -0.22 0.11 0.07 11 1 -0.10 0.22 0.14 -0.47 0.38 -0.16 -0.02 0.02 0.08 12 1 -0.19 0.33 0.12 0.35 -0.15 -0.13 -0.42 0.26 0.06 13 14 15 A A A Frequencies -- 1125.5820 1144.0214 1241.1280 Red. masses -- 1.2978 1.0501 1.5754 Frc consts -- 0.9688 0.8098 1.4298 IR Inten -- 14.7951 182.6360 22.1087 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.04 -0.01 0.01 -0.01 -0.12 0.03 0.08 2 8 0.01 0.04 0.01 0.01 -0.03 -0.01 0.04 0.01 -0.01 3 1 0.14 -0.18 0.14 0.56 0.70 0.43 -0.18 0.25 -0.11 4 11 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 5 1 -0.21 0.41 -0.04 -0.07 -0.01 -0.01 0.40 -0.41 0.08 6 6 -0.04 -0.10 0.01 -0.01 0.01 0.00 0.01 -0.10 -0.09 7 6 0.04 0.07 -0.02 0.01 -0.01 0.00 0.02 0.08 0.03 8 1 -0.13 0.03 0.07 0.00 0.00 0.00 0.36 0.22 -0.12 9 1 -0.49 -0.15 0.25 -0.04 0.02 -0.01 -0.05 -0.23 0.17 10 1 -0.32 0.07 0.08 0.01 -0.01 0.00 -0.34 0.17 -0.01 11 1 0.29 -0.33 -0.02 0.01 -0.01 0.00 0.11 -0.19 -0.11 12 1 -0.19 -0.07 0.02 0.01 -0.01 0.00 0.00 -0.16 -0.03 16 17 18 A A A Frequencies -- 1280.2614 1393.0865 1469.7306 Red. masses -- 1.7159 1.1905 1.4308 Frc consts -- 1.6570 1.3612 1.8210 IR Inten -- 8.2353 9.2464 0.9220 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 0.12 -0.03 -0.03 0.04 -0.03 0.02 0.00 2 8 -0.01 0.03 -0.02 0.02 0.02 0.00 0.01 0.01 0.02 3 1 0.23 -0.17 0.02 0.02 -0.01 -0.03 -0.04 0.00 0.00 4 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.42 0.38 0.14 0.01 0.00 0.05 -0.19 -0.33 0.01 6 6 -0.03 0.06 -0.15 0.02 0.03 0.04 0.16 0.00 -0.08 7 6 -0.01 -0.03 0.08 -0.03 -0.04 -0.09 -0.03 -0.05 0.03 8 1 0.31 0.35 -0.18 0.65 -0.12 -0.19 -0.47 0.15 0.14 9 1 0.03 -0.08 0.09 -0.53 0.13 0.07 -0.64 0.05 0.14 10 1 0.00 0.10 -0.14 0.24 -0.19 0.07 0.04 0.05 -0.14 11 1 -0.20 0.10 -0.12 0.05 0.05 0.14 -0.20 0.17 -0.03 12 1 0.33 -0.18 -0.07 -0.17 0.23 0.03 0.09 0.09 0.03 19 20 21 A A A Frequencies -- 1524.2451 1554.7831 1623.8883 Red. masses -- 1.3396 1.2368 1.0852 Frc consts -- 1.8337 1.7615 1.6861 IR Inten -- 39.7651 1.8134 1.1640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.09 0.01 0.00 0.01 0.00 -0.01 -0.01 2 8 -0.04 -0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.08 0.11 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.00 4 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.65 0.66 0.08 -0.03 0.00 0.01 0.01 0.01 -0.01 6 6 0.06 0.00 0.00 -0.03 0.00 0.00 0.00 -0.07 0.04 7 6 -0.01 -0.02 0.00 0.12 -0.07 -0.01 0.00 0.02 -0.01 8 1 -0.19 0.02 0.08 0.08 0.02 -0.02 0.08 0.61 0.17 9 1 -0.17 0.05 0.02 0.05 0.01 -0.03 -0.12 0.32 -0.58 10 1 -0.01 0.00 -0.03 -0.57 0.11 -0.07 0.03 -0.12 0.20 11 1 -0.04 0.06 0.04 -0.28 0.48 -0.07 -0.06 0.08 -0.03 12 1 0.04 0.06 0.01 -0.44 0.26 0.24 -0.07 -0.23 -0.05 22 23 24 A A A Frequencies -- 1642.1341 1650.8252 1778.5231 Red. masses -- 1.0415 1.0703 4.7142 Frc consts -- 1.6547 1.7185 8.7858 IR Inten -- 4.2477 3.8696 306.6478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.32 0.32 0.16 2 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.15 -0.19 -0.11 3 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.25 0.06 -0.06 4 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.03 0.01 -0.02 -0.02 0.02 -0.50 -0.43 0.17 6 6 0.01 0.01 0.01 0.02 0.03 -0.03 -0.07 -0.05 -0.01 7 6 0.02 0.02 0.04 0.02 0.04 -0.03 -0.01 0.01 0.00 8 1 0.02 -0.07 -0.01 -0.07 -0.19 -0.05 0.27 0.12 -0.05 9 1 -0.03 0.01 0.04 -0.02 -0.10 0.22 -0.18 -0.06 0.04 10 1 0.40 0.05 -0.16 -0.04 -0.32 0.57 0.08 0.02 -0.05 11 1 -0.23 -0.20 -0.64 -0.15 0.33 0.03 0.07 -0.12 0.00 12 1 -0.50 -0.19 0.13 -0.12 -0.55 -0.13 0.02 0.03 -0.01 25 26 27 A A A Frequencies -- 3202.1204 3243.2522 3250.3674 Red. masses -- 1.0380 1.0692 1.0886 Frc consts -- 6.2710 6.6263 6.7759 IR Inten -- 41.4340 15.6203 39.7511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.08 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 4 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.05 0.01 0.00 0.37 0.02 0.00 0.89 6 6 0.00 0.00 0.00 -0.01 0.05 -0.03 0.01 -0.01 0.03 7 6 -0.04 0.02 -0.02 -0.01 -0.01 0.03 0.00 0.00 -0.02 8 1 0.00 0.00 0.01 0.18 -0.14 0.62 -0.11 0.09 -0.37 9 1 -0.01 -0.03 -0.02 -0.10 -0.45 -0.27 0.01 0.02 0.01 10 1 -0.08 -0.37 -0.23 -0.01 -0.04 -0.02 0.01 0.03 0.01 11 1 0.39 0.26 -0.23 0.21 0.14 -0.12 -0.06 -0.05 0.04 12 1 0.20 -0.17 0.67 -0.06 0.05 -0.20 0.05 -0.04 0.14 28 29 30 A A A Frequencies -- 3261.6558 3279.3602 3303.0234 Red. masses -- 1.0937 1.1040 1.1058 Frc consts -- 6.8551 6.9953 7.1082 IR Inten -- 36.9700 25.0473 59.1963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.07 0.00 0.00 0.11 0.00 0.00 -0.18 6 6 0.00 -0.03 0.00 -0.01 -0.01 -0.03 0.02 0.04 0.07 7 6 -0.02 -0.01 0.08 0.05 0.07 0.01 0.02 0.03 0.03 8 1 -0.06 0.04 -0.19 0.08 -0.07 0.28 -0.14 0.12 -0.48 9 1 0.07 0.32 0.19 0.04 0.19 0.11 -0.13 -0.61 -0.35 10 1 -0.07 -0.31 -0.17 -0.13 -0.61 -0.38 -0.06 -0.31 -0.19 11 1 0.43 0.28 -0.23 -0.41 -0.26 0.25 -0.08 -0.05 0.05 12 1 -0.17 0.14 -0.55 0.00 0.02 -0.03 -0.05 0.05 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 11 and mass 22.98977 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 82.03946 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 140.58701 953.871651013.97423 X 0.99993 -0.00171 -0.01132 Y 0.00222 0.99897 0.04533 Z 0.01123 -0.04535 0.99891 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.61609 0.09080 0.08542 Rotational constants (GHZ): 12.83718 1.89202 1.77987 1 imaginary frequencies ignored. Zero-point vibrational energy 254580.7 (Joules/Mol) 60.84624 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 116.47 183.26 348.07 397.03 521.94 (Kelvin) 547.10 790.23 992.83 1244.50 1379.37 1528.54 1619.46 1645.99 1785.70 1842.01 2004.34 2114.61 2193.05 2236.98 2336.41 2362.66 2375.17 2558.89 4607.13 4666.31 4676.55 4692.79 4718.26 4752.31 Zero-point correction= 0.096965 (Hartree/Particle) Thermal correction to Energy= 0.103420 Thermal correction to Enthalpy= 0.104364 Thermal correction to Gibbs Free Energy= 0.066666 Sum of electronic and zero-point Energies= -354.237420 Sum of electronic and thermal Energies= -354.230965 Sum of electronic and thermal Enthalpies= -354.230021 Sum of electronic and thermal Free Energies= -354.267719 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.897 21.010 79.343 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.128 Rotational 0.889 2.981 26.411 Vibrational 63.119 15.049 13.804 Vibration 1 0.600 1.962 3.868 Vibration 2 0.611 1.926 2.985 Vibration 3 0.658 1.776 1.789 Vibration 4 0.678 1.718 1.559 Vibration 5 0.737 1.549 1.110 Vibration 6 0.750 1.512 1.038 Vibration 7 0.904 1.141 0.546 Q Log10(Q) Ln(Q) Total Bot 0.216796D-30 -30.663950 -70.606353 Total V=0 0.864176D+14 13.936602 32.090213 Vib (Bot) 0.562320D-43 -43.250016 -99.586843 Vib (Bot) 1 0.254366D+01 0.405459 0.933604 Vib (Bot) 2 0.160156D+01 0.204543 0.470977 Vib (Bot) 3 0.809805D+00 -0.091619 -0.210962 Vib (Bot) 4 0.698212D+00 -0.156013 -0.359233 Vib (Bot) 5 0.504319D+00 -0.297295 -0.684546 Vib (Bot) 6 0.475400D+00 -0.322940 -0.743598 Vib (Bot) 7 0.285939D+00 -0.543727 -1.251977 Vib (V=0) 0.224148D+02 1.350536 3.109723 Vib (V=0) 1 0.309234D+01 0.490287 1.128927 Vib (V=0) 2 0.217779D+01 0.338016 0.778312 Vib (V=0) 3 0.145173D+01 0.161885 0.372754 Vib (V=0) 4 0.135878D+01 0.133148 0.306586 Vib (V=0) 5 0.121017D+01 0.082845 0.190759 Vib (V=0) 6 0.118993D+01 0.075522 0.173896 Vib (V=0) 7 0.107599D+01 0.031807 0.073238 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292072D+08 7.465489 17.189924 Rotational 0.132001D+06 5.120577 11.790565 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078134 0.000000988 0.000024045 2 8 -0.000032132 0.000016163 -0.000015543 3 1 -0.000019698 0.000003532 -0.000009634 4 11 -0.000003649 -0.000001133 -0.000004493 5 1 -0.000012571 -0.000000462 0.000006494 6 6 0.000018868 -0.000013160 0.000084207 7 6 -0.000044770 -0.000018062 -0.000029593 8 1 0.000037649 -0.000025085 0.000006700 9 1 -0.000019822 0.000038043 -0.000044960 10 1 0.000011928 0.000008248 -0.000012223 11 1 0.000001445 -0.000002271 -0.000003243 12 1 -0.000015383 -0.000006801 -0.000001756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084207 RMS 0.000027075 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000020( 1) 3 H 1 -0.000016( 2) 2 0.000054( 12) 4 Na 2 -0.000004( 3) 1 -0.000017( 13) 3 -0.000013( 22) 0 5 H 1 -0.000002( 4) 2 -0.000013( 14) 4 0.000022( 23) 0 6 C 1 -0.000012( 5) 2 -0.000040( 15) 4 -0.000015( 24) 0 7 C 6 0.000046( 6) 1 0.000034( 16) 2 -0.000099( 25) 0 8 H 6 -0.000003( 7) 1 -0.000072( 17) 2 0.000057( 26) 0 9 H 6 0.000032( 8) 1 0.000106( 18) 2 0.000023( 27) 0 10 H 7 -0.000015( 9) 6 -0.000013( 19) 1 0.000019( 28) 0 11 H 7 0.000000( 10) 6 -0.000003( 20) 1 0.000008( 29) 0 12 H 7 0.000013( 11) 6 0.000023( 21) 1 0.000004( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000106190 RMS 0.000037620 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 --- -0.01783 0.00764 0.00867 0.01342 0.04271 Eigenvalues --- 0.13279 0.13340 0.14411 0.14686 0.15914 Eigenvalues --- 0.19608 0.22149 0.25121 0.27152 0.29220 Eigenvalues --- 0.34023 0.34589 0.35961 0.36695 0.37299 Eigenvalues --- 0.37939 0.38979 0.39316 0.39591 0.39749 Eigenvalues --- 0.44723 0.45295 0.51692 0.74939 1.14442 Eigenvalue 1 out of range, new value = 0.017832 Eigenvector: 1 B1 -0.07712 B2 0.93476 B3 0.17476 B4 -0.00512 B5 -0.01958 B6 0.00510 B7 -0.00386 B8 -0.00280 B9 0.00026 B10 -0.00255 B11 -0.00072 A1 -0.09958 A2 0.03431 A3 0.02129 A4 0.04731 A5 -0.01412 A6 0.00579 A7 -0.00855 A8 0.00228 A9 -0.00883 A10 0.00498 D1 0.00617 D2 -0.20042 D3 0.11184 D4 -0.09105 D5 -0.08487 D6 -0.08182 D7 0.01085 D8 0.00635 D9 0.00350 Angle between quadratic step and forces= 68.09 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.33308 -0.00002 0.00000 0.00012 0.00012 2.33320 B2 3.67312 -0.00002 0.00000 -0.00164 -0.00164 3.67148 B3 4.10307 0.00000 0.00000 -0.00015 -0.00015 4.10292 B4 2.05071 0.00000 0.00000 0.00001 0.00001 2.05071 B5 2.85273 -0.00001 0.00000 -0.00002 -0.00002 2.85270 B6 2.90211 0.00005 0.00000 0.00014 0.00014 2.90224 B7 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 B8 2.04518 0.00003 0.00000 0.00008 0.00008 2.04526 B9 2.04850 -0.00001 0.00000 -0.00003 -0.00003 2.04846 B10 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 B11 2.05359 0.00001 0.00000 0.00003 0.00003 2.05361 A1 1.84617 0.00005 0.00000 0.00039 0.00039 1.84656 A2 1.68436 -0.00002 0.00000 -0.00026 -0.00026 1.68410 A3 2.08531 -0.00001 0.00000 -0.00003 -0.00003 2.08527 A4 2.12289 -0.00004 0.00000 -0.00027 -0.00027 2.12262 A5 1.90697 0.00003 0.00000 0.00013 0.00013 1.90711 A6 1.90456 -0.00007 0.00000 -0.00033 -0.00033 1.90423 A7 1.91104 0.00011 0.00000 0.00042 0.00042 1.91145 A8 1.93641 -0.00001 0.00000 0.00002 0.00002 1.93642 A9 1.92747 0.00000 0.00000 -0.00006 -0.00006 1.92742 A10 1.94354 0.00002 0.00000 0.00003 0.00003 1.94358 D1 -0.02723 -0.00001 0.00000 -0.00024 -0.00024 -0.02748 D2 1.64485 0.00002 0.00000 0.00030 0.00030 1.64516 D3 -1.91709 -0.00001 0.00000 -0.00044 -0.00044 -1.91753 D4 -1.36382 -0.00010 0.00000 -0.00087 -0.00087 -1.36469 D5 0.73555 0.00006 0.00000 -0.00062 -0.00062 0.73493 D6 2.80157 0.00002 0.00000 -0.00071 -0.00071 2.80086 D7 1.06480 0.00002 0.00000 0.00113 0.00113 1.06592 D8 -3.12197 0.00001 0.00000 0.00108 0.00108 -3.12089 D9 -1.03607 0.00000 0.00000 0.00106 0.00106 -1.03502 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001644 0.001800 YES RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-1.569011D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.2346 -DE/DX = 0.0 ! ! B2 1.9437 -DE/DX = 0.0 ! ! B3 2.1713 -DE/DX = 0.0 ! ! B4 1.0852 -DE/DX = 0.0 ! ! B5 1.5096 -DE/DX = 0.0 ! ! B6 1.5357 -DE/DX = 0.0 ! ! B7 1.0831 -DE/DX = 0.0 ! ! B8 1.0823 -DE/DX = 0.0 ! ! B9 1.084 -DE/DX = 0.0 ! ! B10 1.0851 -DE/DX = 0.0 ! ! B11 1.0867 -DE/DX = 0.0 ! ! A1 105.7775 -DE/DX = 0.0001 ! ! A2 96.5065 -DE/DX = 0.0 ! ! A3 119.4793 -DE/DX = 0.0 ! ! A4 121.6326 -DE/DX = 0.0 ! ! A5 109.2616 -DE/DX = 0.0 ! ! A6 109.1235 -DE/DX = -0.0001 ! ! A7 109.4942 -DE/DX = 0.0001 ! ! A8 110.9479 -DE/DX = 0.0 ! ! A9 110.4359 -DE/DX = 0.0 ! ! A10 111.3567 -DE/DX = 0.0 ! ! D1 -1.5604 -DE/DX = 0.0 ! ! D2 94.243 -DE/DX = 0.0 ! ! D3 -109.8414 -DE/DX = 0.0 ! ! D4 -78.1412 -DE/DX = -0.0001 ! ! D5 42.1441 -DE/DX = 0.0001 ! ! D6 160.518 -DE/DX = 0.0 ! ! D7 61.0084 -DE/DX = 0.0 ! ! D8 -178.8755 -DE/DX = 0.0 ! ! D9 -59.3625 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NAMBE\Freq\RHF\6-31G(d)\C3H7Na1O1\SMB\08-Jun-2005\1\\# HF/6-3 1G(D) GUESS=READ GEOM=CHECKPOINT FREQ=NORAMAN\\Wu JACS 1987 109 908 3\ \0,1\C\O,1,B1\H,1,B2,2,A1\Na,2,B3,1,A2,3,D1,0\H,1,B4,2,A3,4,D2,0\C,1,B 5,2,A4,4,D3,0\C,6,B6,1,A5,2,D4,0\H,6,B7,1,A6,2,D5,0\H,6,B8,1,A7,2,D6,0 \H,7,B9,6,A8,1,D7,0\H,7,B10,6,A9,1,D8,0\H,7,B11,6,A10,1,D9,0\\B1=1.234 61091\B2=1.94373309\B3=2.17125166\B4=1.08518881\B5=1.50959739\B6=1.535 72926\B7=1.08305079\B8=1.08226271\B9=1.08401765\B10=1.08509836\B11=1.0 8671134\A1=105.77754678\A2=96.50652206\A3=119.47929739\A4=121.63261581 \A5=109.26156617\A6=109.12348997\A7=109.49424513\A8=110.94786251\A9=11 0.43594766\A10=111.35673955\D1=-1.56039878\D2=94.2430462\D3=-109.84140 323\D4=-78.14119309\D5=42.14414801\D6=160.51800571\D7=61.00840365\D8=- 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AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 1 minutes 39.6 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Jun 8 12:05:54 2005.