Entering Link 1 = C:\G03W\l1.exe PID= 2916. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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. 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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 E.01, 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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 21-Mar-2011 ****************************************** %chk=D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Diels Alder MalAn and Cycloh exa\MalAn_OPT1.chk ---------------------------------------- # opt freq b3lyp/6-31g geom=connectivity ---------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- MalAn_OPT1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.15321 0.97037 -0.12787 H -4.09828 1.31663 -0.49099 C -2.52411 -0.14198 -0.49961 H -2.86913 -0.85668 -1.21728 C -2.26299 1.67173 0.90415 O -2.48078 2.82366 1.36155 C -1.20501 -0.19893 0.27899 O -0.29451 -1.04199 0.06969 O -1.13735 0.84247 1.28392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3309 estimate D2E/DX2 ! ! R3 R(1,5) 1.5328 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,7) 1.5328 estimate D2E/DX2 ! ! R6 R(5,6) 1.2584 estimate D2E/DX2 ! ! R7 R(5,9) 1.4488 estimate D2E/DX2 ! ! R8 R(7,8) 1.2584 estimate D2E/DX2 ! ! R9 R(7,9) 1.4488 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.3835 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.3972 estimate D2E/DX2 ! ! A3 A(3,1,5) 107.2152 estimate D2E/DX2 ! ! A4 A(1,3,4) 126.3835 estimate D2E/DX2 ! ! A5 A(1,3,7) 107.2152 estimate D2E/DX2 ! ! A6 A(4,3,7) 126.3972 estimate D2E/DX2 ! ! A7 A(1,5,6) 124.2679 estimate D2E/DX2 ! ! A8 A(1,5,9) 111.4582 estimate D2E/DX2 ! ! A9 A(6,5,9) 124.2738 estimate D2E/DX2 ! ! A10 A(3,7,8) 124.2679 estimate D2E/DX2 ! ! A11 A(3,7,9) 111.4582 estimate D2E/DX2 ! ! A12 A(8,7,9) 124.2738 estimate D2E/DX2 ! ! A13 A(5,9,7) 101.1473 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 179.2941 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -179.2941 estimate D2E/DX2 ! ! D4 D(5,1,3,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -7.2674 estimate D2E/DX2 ! ! D6 D(2,1,5,9) 172.8804 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 172.0267 estimate D2E/DX2 ! ! D8 D(3,1,5,9) -7.8256 estimate D2E/DX2 ! ! D9 D(1,3,7,8) -172.0267 estimate D2E/DX2 ! ! D10 D(1,3,7,9) 7.8256 estimate D2E/DX2 ! ! D11 D(4,3,7,8) 7.2674 estimate D2E/DX2 ! ! D12 D(4,3,7,9) -172.8804 estimate D2E/DX2 ! ! D13 D(1,5,9,7) 11.8171 estimate D2E/DX2 ! ! D14 D(6,5,9,7) -168.0351 estimate D2E/DX2 ! ! D15 D(3,7,9,5) -11.8171 estimate D2E/DX2 ! ! D16 D(8,7,9,5) 168.0351 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.153211 0.970366 -0.127874 2 1 0 -4.098278 1.316631 -0.490985 3 6 0 -2.524110 -0.141979 -0.499608 4 1 0 -2.869131 -0.856683 -1.217284 5 6 0 -2.262986 1.671735 0.904150 6 8 0 -2.480780 2.823656 1.361548 7 6 0 -1.205009 -0.198927 0.278994 8 8 0 -0.294512 -1.041991 0.069689 9 8 0 -1.137352 0.842470 1.283919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.330890 2.146072 0.000000 4 H 2.146072 2.600309 1.070000 0.000000 5 C 1.532805 2.332551 2.308307 3.355710 0.000000 6 O 2.470876 2.884320 3.501539 4.510664 1.258400 7 C 2.308307 3.355710 1.532805 2.332551 2.238193 8 O 3.501539 4.510664 2.470876 2.884320 3.454783 9 O 2.464388 3.484566 2.464388 3.484566 1.448778 6 7 8 9 6 O 0.000000 7 C 3.454783 0.000000 8 O 4.625137 1.258400 0.000000 9 O 2.394979 1.448778 2.394979 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447826 1.202450 -0.665445 2 1 0 -0.769141 2.001700 -1.300154 3 6 0 -0.447826 1.202450 0.665445 4 1 0 -0.769141 2.001700 1.300154 5 6 0 0.081530 -0.162641 -1.119097 6 8 0 0.081530 -0.561634 -2.312569 7 6 0 0.081530 -0.162641 1.119097 8 8 0 0.081530 -0.561634 2.312569 9 8 0 0.578670 -0.936871 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3897424 2.3360299 1.7242743 Standard basis: 6-31G (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 31 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. 67 basis functions, 162 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 266.5679398616 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 36 31 NBsUse= 67 1.00D-06 NBFU= 36 31 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (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") 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= 4382338. 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) = -379.135699600 A.U. after 15 cycles Convg = 0.3982D-08 -V/T = 2.0066 S**2 = 0.0000 ********************************************************************** 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') (A') (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.25503 -19.19706 -19.19702 -10.37720 -10.37714 Alpha occ. eigenvalues -- -10.26979 -10.26898 -1.15245 -1.08866 -1.05849 Alpha occ. eigenvalues -- -0.87704 -0.70618 -0.64028 -0.62802 -0.52942 Alpha occ. eigenvalues -- -0.50598 -0.49801 -0.47146 -0.44987 -0.44168 Alpha occ. eigenvalues -- -0.42166 -0.35873 -0.33496 -0.32725 -0.30674 Alpha virt. eigenvalues -- -0.13028 -0.02749 0.02027 0.05723 0.09557 Alpha virt. eigenvalues -- 0.09855 0.15415 0.16906 0.24934 0.27313 Alpha virt. eigenvalues -- 0.33220 0.38454 0.46312 0.47956 0.53323 Alpha virt. eigenvalues -- 0.55243 0.55607 0.57509 0.58090 0.61578 Alpha virt. eigenvalues -- 0.63003 0.66046 0.77927 0.79021 0.81126 Alpha virt. eigenvalues -- 0.86443 0.91130 0.91798 0.93877 0.98158 Alpha virt. eigenvalues -- 0.99157 1.01695 1.04683 1.06786 1.08484 Alpha virt. eigenvalues -- 1.13861 1.14987 1.35408 1.51988 1.70761 Alpha virt. eigenvalues -- 1.97303 2.03175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.502556 0.371062 0.238518 -0.032220 0.209902 -0.082564 2 H 0.371062 0.480917 -0.032220 -0.000686 -0.022853 -0.002413 3 C 0.238518 -0.032220 5.502556 0.371062 -0.007836 0.005947 4 H -0.032220 -0.000686 0.371062 0.480917 0.003919 -0.000041 5 C 0.209902 -0.022853 -0.007836 0.003919 4.744556 0.496605 6 O -0.082564 -0.002413 0.005947 -0.000041 0.496605 8.015753 7 C -0.007836 0.003919 0.209902 -0.022853 -0.030736 0.000250 8 O 0.005947 -0.000041 -0.082564 -0.002413 0.000250 -0.000012 9 O -0.101081 0.001185 -0.101081 0.001185 0.106276 -0.058452 7 8 9 1 C -0.007836 0.005947 -0.101081 2 H 0.003919 -0.000041 0.001185 3 C 0.209902 -0.082564 -0.101081 4 H -0.022853 -0.002413 0.001185 5 C -0.030736 0.000250 0.106276 6 O 0.000250 -0.000012 -0.058452 7 C 4.744556 0.496605 0.106276 8 O 0.496605 8.015753 -0.058452 9 O 0.106276 -0.058452 8.547532 Mulliken atomic charges: 1 1 C -0.104282 2 H 0.201131 3 C -0.104282 4 H 0.201131 5 C 0.499916 6 O -0.375072 7 C 0.499916 8 O -0.375072 9 O -0.443387 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.096850 2 H 0.000000 3 C 0.096850 4 H 0.000000 5 C 0.499916 6 O -0.375072 7 C 0.499916 8 O -0.375072 9 O -0.443387 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 640.1971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4621 Y= 4.4145 Z= 0.0000 Tot= 4.6503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5943 YY= -36.1644 ZZ= -50.0564 XY= -0.5033 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6774 YY= 5.1073 ZZ= -8.7847 XY= -0.5033 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7194 YYY= 6.0860 ZZZ= 0.0000 XYY= -5.5665 XXY= -0.9025 XXZ= 0.0000 XZZ= -1.4292 YZZ= 12.7368 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.3961 YYYY= -185.0961 ZZZZ= -595.2641 XXXY= 33.9510 XXXZ= 0.0000 YYYX= 24.3972 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.0343 XXZZ= -88.7098 YYZZ= -112.4253 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.8810 N-N= 2.665679398616D+02 E-N=-1.420659952347D+03 KE= 3.766357018163D+02 Symmetry A' KE= 2.251729690304D+02 Symmetry A" KE= 1.514627327859D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025058617 0.004211587 0.019845785 2 1 -0.004703961 0.010425976 0.002849814 3 6 0.022428710 0.008861655 0.021399789 4 1 0.006388668 -0.009187445 -0.003704787 5 6 -0.037911685 0.060522271 0.016682996 6 8 0.017868780 -0.052787426 -0.013196571 7 6 0.031256748 -0.061777822 -0.024188425 8 8 -0.035310691 0.041241800 0.018227020 9 8 -0.025075187 -0.001510596 -0.037915621 ------------------------------------------------------------------- Cartesian Forces: Max 0.061777822 RMS 0.028377503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056210048 RMS 0.018064064 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00549 0.00564 0.00808 0.01357 0.01515 Eigenvalues --- 0.02070 0.15997 0.15999 0.22616 0.24612 Eigenvalues --- 0.25000 0.25000 0.28204 0.29069 0.36973 Eigenvalues --- 0.37230 0.37230 0.37312 0.56932 0.80209 Eigenvalues --- 0.802091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.97162513D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.04741752 RMS(Int)= 0.00247743 Iteration 2 RMS(Cart)= 0.00244530 RMS(Int)= 0.00121052 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00121052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00656 0.00000 0.01347 0.01347 2.03548 R2 2.51502 0.02222 0.00000 0.03042 0.03055 2.54556 R3 2.89658 -0.02722 0.00000 -0.06936 -0.06932 2.82726 R4 2.02201 0.00656 0.00000 0.01347 0.01347 2.03548 R5 2.89658 -0.02722 0.00000 -0.06936 -0.06932 2.82726 R6 2.37803 -0.05621 0.00000 -0.05577 -0.05577 2.32226 R7 2.73779 -0.01146 0.00000 -0.02399 -0.02409 2.71370 R8 2.37803 -0.05621 0.00000 -0.05577 -0.05577 2.32226 R9 2.73779 -0.01146 0.00000 -0.02399 -0.02409 2.71370 A1 2.20581 0.00690 0.00000 0.03010 0.03049 2.23629 A2 2.20605 -0.01285 0.00000 -0.05577 -0.05538 2.15067 A3 1.87126 0.00598 0.00000 0.02581 0.02496 1.89622 A4 2.20581 0.00690 0.00000 0.03010 0.03049 2.23629 A5 1.87126 0.00598 0.00000 0.02581 0.02496 1.89622 A6 2.20605 -0.01285 0.00000 -0.05577 -0.05538 2.15067 A7 2.16888 0.02383 0.00000 0.06940 0.06938 2.23827 A8 1.94531 -0.02180 0.00000 -0.06262 -0.06394 1.88137 A9 2.16899 -0.00203 0.00000 -0.00690 -0.00668 2.16231 A10 2.16888 0.02383 0.00000 0.06940 0.06938 2.23827 A11 1.94531 -0.02180 0.00000 -0.06262 -0.06394 1.88137 A12 2.16899 -0.00203 0.00000 -0.00690 -0.00668 2.16231 A13 1.76535 0.03272 0.00000 0.09735 0.09629 1.86164 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12927 0.00158 0.00000 0.01162 0.01049 3.13976 D3 -3.12927 -0.00158 0.00000 -0.01162 -0.01049 -3.13976 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.12684 0.00022 0.00000 0.00439 0.00375 -0.12309 D6 3.01733 0.00286 0.00000 0.05410 0.05354 3.07087 D7 3.00243 0.00197 0.00000 0.01679 0.01435 3.01678 D8 -0.13658 0.00461 0.00000 0.06650 0.06413 -0.07245 D9 -3.00243 -0.00197 0.00000 -0.01679 -0.01435 -3.01678 D10 0.13658 -0.00461 0.00000 -0.06650 -0.06413 0.07245 D11 0.12684 -0.00022 0.00000 -0.00439 -0.00375 0.12309 D12 -3.01733 -0.00286 0.00000 -0.05410 -0.05354 -3.07087 D13 0.20625 -0.00325 0.00000 -0.09052 -0.09114 0.11510 D14 -2.93277 -0.00065 0.00000 -0.04094 -0.04418 -2.97695 D15 -0.20625 0.00325 0.00000 0.09052 0.09114 -0.11510 D16 2.93277 0.00065 0.00000 0.04094 0.04418 2.97695 Item Value Threshold Converged? Maximum Force 0.056210 0.000450 NO RMS Force 0.018064 0.000300 NO Maximum Displacement 0.190314 0.001800 NO RMS Displacement 0.047511 0.001200 NO Predicted change in Energy=-1.571596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.141074 0.983285 -0.117055 2 1 0 -4.090972 1.356788 -0.461141 3 6 0 -2.504332 -0.142571 -0.493304 4 1 0 -2.825480 -0.880790 -1.208916 5 6 0 -2.302671 1.689487 0.901153 6 8 0 -2.479812 2.801389 1.393553 7 6 0 -1.213724 -0.235933 0.257698 8 8 0 -0.303120 -1.047327 0.107352 9 8 0 -1.164185 0.860950 1.183210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077128 0.000000 3 C 1.347055 2.183241 0.000000 4 H 2.183241 2.677199 1.077128 0.000000 5 C 1.496124 2.272565 2.311193 3.366310 0.000000 6 O 2.454527 2.850017 3.496817 4.522253 1.228887 7 C 2.311193 3.366310 1.496124 2.272565 2.303711 8 O 3.496817 4.522253 2.454527 2.850017 3.481160 9 O 2.369334 3.393498 2.369334 3.393498 1.436029 6 7 8 9 6 O 0.000000 7 C 3.481160 0.000000 8 O 4.604879 1.228887 0.000000 9 O 2.353810 1.436029 2.353810 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327756 1.212426 0.673527 2 1 0 0.565087 2.025788 1.338600 3 6 0 0.327756 1.212426 -0.673527 4 1 0 0.565087 2.025788 -1.338600 5 6 0 -0.066831 -0.149150 1.151855 6 8 0 -0.066831 -0.580797 2.302440 7 6 0 -0.066831 -0.149150 -1.151855 8 8 0 -0.066831 -0.580797 -2.302440 9 8 0 -0.398998 -0.939767 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7524521 2.3344256 1.7414369 Standard basis: 6-31G (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 31 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. 67 basis functions, 162 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.4888603206 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 36 31 NBsUse= 67 1.00D-06 NBFU= 36 31 Initial guess read from the read-write file: 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') (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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= 4382338. 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) = -379.151258058 A.U. after 16 cycles Convg = 0.5826D-08 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008400943 -0.007044044 0.002934918 2 1 -0.000712690 0.003026122 0.000305426 3 6 -0.000144062 0.008064798 0.007984136 4 1 0.002077517 -0.001907379 -0.001343299 5 6 -0.008348341 0.015714540 0.000735860 6 8 0.005706898 -0.017842945 -0.001609403 7 6 0.007993397 -0.013180087 -0.008920424 8 8 -0.011366854 0.012345992 0.008479426 9 8 -0.003606806 0.000823005 -0.008566639 ------------------------------------------------------------------- Cartesian Forces: Max 0.017842945 RMS 0.007948055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017612205 RMS 0.005251740 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.90D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00535 0.00556 0.00838 0.01429 0.01569 Eigenvalues --- 0.02148 0.16000 0.16030 0.22674 0.23055 Eigenvalues --- 0.24959 0.26739 0.28315 0.29935 0.36182 Eigenvalues --- 0.37230 0.37242 0.37535 0.58847 0.74187 Eigenvalues --- 0.802091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.91573502D-03. Quartic linear search produced a step of 0.31012. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06119205 RMS(Int)= 0.00587506 Iteration 2 RMS(Cart)= 0.00525878 RMS(Int)= 0.00224720 Iteration 3 RMS(Cart)= 0.00002306 RMS(Int)= 0.00224713 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00224713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03548 0.00158 0.00418 0.00137 0.00555 2.04102 R2 2.54556 -0.00284 0.00947 -0.01010 -0.00107 2.54450 R3 2.82726 -0.00552 -0.02150 -0.00350 -0.02514 2.80212 R4 2.03548 0.00158 0.00418 0.00137 0.00555 2.04102 R5 2.82726 -0.00552 -0.02150 -0.00350 -0.02514 2.80212 R6 2.32226 -0.01761 -0.01730 -0.01091 -0.02820 2.29406 R7 2.71370 -0.00573 -0.00747 -0.00977 -0.01688 2.69683 R8 2.32226 -0.01761 -0.01730 -0.01091 -0.02820 2.29406 R9 2.71370 -0.00573 -0.00747 -0.00977 -0.01688 2.69683 A1 2.23629 0.00212 0.00945 0.00589 0.01489 2.25118 A2 2.15067 -0.00300 -0.01717 -0.00365 -0.02127 2.12940 A3 1.89622 0.00088 0.00774 -0.00223 0.00638 1.90260 A4 2.23629 0.00212 0.00945 0.00589 0.01489 2.25118 A5 1.89622 0.00088 0.00774 -0.00223 0.00638 1.90260 A6 2.15067 -0.00300 -0.01717 -0.00365 -0.02127 2.12940 A7 2.23827 0.00827 0.02152 0.02005 0.03574 2.27401 A8 1.88137 -0.00311 -0.01983 0.00341 -0.01949 1.86188 A9 2.16231 -0.00510 -0.00207 -0.01440 -0.02176 2.14055 A10 2.23827 0.00827 0.02152 0.02005 0.03574 2.27401 A11 1.88137 -0.00311 -0.01983 0.00341 -0.01949 1.86188 A12 2.16231 -0.00510 -0.00207 -0.01440 -0.02176 2.14055 A13 1.86164 0.00464 0.02986 -0.00533 0.02743 1.88907 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13976 0.00037 0.00325 0.00198 0.00604 -3.13738 D3 -3.13976 -0.00037 -0.00325 -0.00198 -0.00604 3.13738 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.12309 0.00153 0.00116 0.17560 0.17783 0.05474 D6 3.07087 0.00053 0.01660 -0.01559 0.00083 3.07170 D7 3.01678 0.00189 0.00445 0.17748 0.18341 -3.08299 D8 -0.07245 0.00089 0.01989 -0.01372 0.00641 -0.06604 D9 -3.01678 -0.00189 -0.00445 -0.17748 -0.18341 3.08299 D10 0.07245 -0.00089 -0.01989 0.01372 -0.00641 0.06604 D11 0.12309 -0.00153 -0.00116 -0.17560 -0.17783 -0.05474 D12 -3.07087 -0.00053 -0.01660 0.01559 -0.00083 -3.07170 D13 0.11510 -0.00109 -0.02827 0.02152 -0.00845 0.10665 D14 -2.97695 -0.00253 -0.01370 -0.16062 -0.17085 3.13539 D15 -0.11510 0.00109 0.02827 -0.02152 0.00845 -0.10665 D16 2.97695 0.00253 0.01370 0.16062 0.17085 -3.13539 Item Value Threshold Converged? Maximum Force 0.017612 0.000450 NO RMS Force 0.005252 0.000300 NO Maximum Displacement 0.170110 0.001800 NO RMS Displacement 0.061564 0.001200 NO Predicted change in Energy=-3.326037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.131280 0.991799 -0.126967 2 1 0 -4.095484 1.364157 -0.440332 3 6 0 -2.494805 -0.133585 -0.503059 4 1 0 -2.816659 -0.896997 -1.195986 5 6 0 -2.288430 1.719070 0.852539 6 8 0 -2.509205 2.738040 1.474364 7 6 0 -1.195309 -0.213731 0.206617 8 8 0 -0.348094 -1.083126 0.197370 9 8 0 -1.146104 0.899651 1.098004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080064 0.000000 3 C 1.346489 2.193020 0.000000 4 H 2.193020 2.705406 1.080064 0.000000 5 C 1.482820 2.250095 2.304900 3.364415 0.000000 6 O 2.449612 2.840757 3.486637 4.520929 1.213964 7 C 2.304900 3.364415 1.482820 2.250095 2.312542 8 O 3.486637 4.520929 2.449612 2.840757 3.470801 9 O 2.334518 3.358733 2.334518 3.358733 1.427099 6 7 8 9 6 O 0.000000 7 C 3.470801 0.000000 8 O 4.571917 1.213964 0.000000 9 O 2.319346 1.427099 2.319346 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120848 1.244574 0.673245 2 1 0 -0.226805 2.077428 1.352703 3 6 0 -0.120848 1.244574 -0.673245 4 1 0 -0.226805 2.077428 -1.352703 5 6 0 0.050230 -0.146890 1.156271 6 8 0 0.050230 -0.591314 2.285959 7 6 0 0.050230 -0.146890 -1.156271 8 8 0 0.050230 -0.591314 -2.285959 9 8 0 0.062167 -0.983255 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8736868 2.3630355 1.7590956 Standard basis: 6-31G (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 31 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. 67 basis functions, 162 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.4281493811 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 36 31 NBsUse= 67 1.00D-06 NBFU= 36 31 Initial guess read from the read-write file: 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') (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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= 4382338. 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) = -379.152017260 A.U. after 15 cycles Convg = 0.4337D-08 -V/T = 2.0055 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000579059 -0.002145010 -0.007177840 2 1 0.000298904 -0.000255874 -0.000179221 3 6 -0.003269942 0.004660596 -0.004903477 4 1 -0.000084172 0.000421460 0.000047137 5 6 -0.004663075 -0.011529668 0.008766479 6 8 0.001303879 0.007749532 0.000113016 7 6 -0.009374498 -0.003199171 0.011550445 8 8 0.006874297 -0.002099795 -0.003178527 9 8 0.008335549 0.006397931 -0.005038013 ------------------------------------------------------------------- Cartesian Forces: Max 0.011550445 RMS 0.005563371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006325596 RMS 0.002801795 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 2.28D-01 RLast= 4.46D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00578 0.00596 0.01453 0.01539 0.02182 Eigenvalues --- 0.02430 0.15466 0.16000 0.20378 0.22679 Eigenvalues --- 0.24769 0.26649 0.28329 0.30215 0.36088 Eigenvalues --- 0.37219 0.37230 0.37568 0.58754 0.72503 Eigenvalues --- 0.802091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.45795131D-03. Quartic linear search produced a step of -0.40549. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.02267457 RMS(Int)= 0.00141087 Iteration 2 RMS(Cart)= 0.00107459 RMS(Int)= 0.00076987 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00076987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04102 -0.00030 -0.00225 0.00187 -0.00038 2.04064 R2 2.54450 -0.00361 0.00043 -0.00518 -0.00457 2.53993 R3 2.80212 0.00436 0.01019 -0.00539 0.00487 2.80699 R4 2.04102 -0.00030 -0.00225 0.00187 -0.00038 2.04064 R5 2.80212 0.00436 0.01019 -0.00539 0.00487 2.80699 R6 2.29406 0.00633 0.01144 -0.00988 0.00156 2.29562 R7 2.69683 0.00110 0.00684 -0.00703 -0.00033 2.69649 R8 2.29406 0.00633 0.01144 -0.00988 0.00156 2.29562 R9 2.69683 0.00110 0.00684 -0.00703 -0.00033 2.69649 A1 2.25118 -0.00020 -0.00604 0.00548 -0.00030 2.25088 A2 2.12940 0.00036 0.00863 -0.00748 0.00141 2.13081 A3 1.90260 -0.00016 -0.00259 0.00200 -0.00110 1.90150 A4 2.25118 -0.00020 -0.00604 0.00548 -0.00030 2.25088 A5 1.90260 -0.00016 -0.00259 0.00200 -0.00110 1.90150 A6 2.12940 0.00036 0.00863 -0.00748 0.00141 2.13081 A7 2.27401 0.00030 -0.01449 0.01771 0.00262 2.27663 A8 1.86188 0.00156 0.00790 0.00050 0.00658 1.86846 A9 2.14055 -0.00111 0.00882 -0.01082 -0.00255 2.13800 A10 2.27401 0.00030 -0.01449 0.01771 0.00262 2.27663 A11 1.86188 0.00156 0.00790 0.00050 0.00658 1.86846 A12 2.14055 -0.00111 0.00882 -0.01082 -0.00255 2.13800 A13 1.88907 -0.00214 -0.01112 0.00842 -0.00423 1.88484 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13738 -0.00029 -0.00245 -0.00073 -0.00363 -3.14101 D3 3.13738 0.00029 0.00245 0.00073 0.00363 3.14101 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.05474 -0.00347 -0.07211 -0.00046 -0.07322 -0.01847 D6 3.07170 0.00340 -0.00034 0.06639 0.06621 3.13791 D7 -3.08299 -0.00373 -0.07437 -0.00117 -0.07654 3.12365 D8 -0.06604 0.00314 -0.00260 0.06569 0.06289 -0.00315 D9 3.08299 0.00373 0.07437 0.00117 0.07654 -3.12365 D10 0.06604 -0.00314 0.00260 -0.06569 -0.06289 0.00315 D11 -0.05474 0.00347 0.07211 0.00046 0.07322 0.01847 D12 -3.07170 -0.00340 0.00034 -0.06639 -0.06621 -3.13791 D13 0.10665 -0.00523 0.00343 -0.10579 -0.10158 0.00507 D14 3.13539 0.00109 0.06928 -0.04282 0.02462 -3.12318 D15 -0.10665 0.00523 -0.00343 0.10579 0.10158 -0.00507 D16 -3.13539 -0.00109 -0.06928 0.04282 -0.02462 3.12318 Item Value Threshold Converged? Maximum Force 0.006326 0.000450 NO RMS Force 0.002802 0.000300 NO Maximum Displacement 0.056983 0.001800 NO RMS Displacement 0.022588 0.001200 NO Predicted change in Energy=-2.217055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.136668 0.986064 -0.123249 2 1 0 -4.090815 1.369214 -0.453246 3 6 0 -2.501335 -0.137300 -0.498666 4 1 0 -2.813490 -0.889286 -1.208013 5 6 0 -2.305589 1.697355 0.881623 6 8 0 -2.496680 2.747932 1.460831 7 6 0 -1.214278 -0.232245 0.236771 8 8 0 -0.336924 -1.070839 0.184637 9 8 0 -1.129593 0.914384 1.081862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079860 0.000000 3 C 1.344073 2.190456 0.000000 4 H 2.190456 2.702232 1.079860 0.000000 5 C 1.485394 2.253128 2.304229 3.363816 0.000000 6 O 2.454195 2.847072 3.487723 4.522439 1.214788 7 C 2.304229 3.363816 1.485394 2.253128 2.308711 8 O 3.487723 4.522439 2.454195 2.847072 3.467612 9 O 2.342174 3.366343 2.342174 3.366343 1.426922 6 7 8 9 6 O 0.000000 7 C 3.467612 0.000000 8 O 4.569051 1.214788 0.000000 9 O 2.318285 1.426922 2.318285 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042113 1.253900 0.672037 2 1 0 0.072887 2.092949 1.351116 3 6 0 0.042113 1.253900 -0.672037 4 1 0 0.072887 2.092949 -1.351116 5 6 0 -0.010193 -0.150033 1.154356 6 8 0 -0.010193 -0.595483 2.284526 7 6 0 -0.010193 -0.150033 -1.154356 8 8 0 -0.010193 -0.595483 -2.284526 9 8 0 -0.045715 -0.988071 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8312538 2.3675289 1.7582641 Standard basis: 6-31G (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 31 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. 67 basis functions, 162 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.3089477355 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 36 31 NBsUse= 67 1.00D-06 NBFU= 36 31 Initial guess read from the read-write file: 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') (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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= 4382338. 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) = -379.153481308 A.U. after 14 cycles Convg = 0.7733D-08 -V/T = 2.0055 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001200047 -0.002048474 -0.001430723 2 1 0.000220979 -0.000000541 -0.000039593 3 6 -0.002660157 0.000533219 -0.000567948 4 1 0.000111347 0.000193305 0.000025189 5 6 0.001984376 -0.001700359 -0.001599472 6 8 -0.001308796 0.003820413 0.002682089 7 6 -0.000668277 0.002989926 -0.000032028 8 8 0.003002978 -0.003803445 0.000134275 9 8 0.000517597 0.000015954 0.000828211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003820413 RMS 0.001744837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004788690 RMS 0.001264377 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 6.60D-01 RLast= 2.47D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00536 0.00874 0.01435 0.01605 0.02177 Eigenvalues --- 0.05367 0.15751 0.16000 0.22047 0.22699 Eigenvalues --- 0.24997 0.26979 0.28341 0.30295 0.36625 Eigenvalues --- 0.37222 0.37230 0.37596 0.58886 0.77752 Eigenvalues --- 0.802091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.74443518D-04. Quartic linear search produced a step of -0.06351. Iteration 1 RMS(Cart)= 0.01215999 RMS(Int)= 0.00017558 Iteration 2 RMS(Cart)= 0.00019881 RMS(Int)= 0.00004935 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04064 -0.00018 0.00002 -0.00077 -0.00075 2.03989 R2 2.53993 -0.00085 0.00029 -0.00143 -0.00114 2.53879 R3 2.80699 0.00225 -0.00031 0.00880 0.00849 2.81548 R4 2.04064 -0.00018 0.00002 -0.00077 -0.00075 2.03989 R5 2.80699 0.00225 -0.00031 0.00880 0.00849 2.81548 R6 2.29562 0.00479 -0.00010 0.00748 0.00738 2.30300 R7 2.69649 0.00103 0.00002 0.00379 0.00381 2.70030 R8 2.29562 0.00479 -0.00010 0.00748 0.00738 2.30300 R9 2.69649 0.00103 0.00002 0.00379 0.00381 2.70030 A1 2.25088 -0.00010 0.00002 -0.00088 -0.00086 2.25002 A2 2.13081 -0.00009 -0.00009 0.00082 0.00073 2.13153 A3 1.90150 0.00019 0.00007 0.00006 0.00013 1.90163 A4 2.25088 -0.00010 0.00002 -0.00088 -0.00086 2.25002 A5 1.90150 0.00019 0.00007 0.00006 0.00013 1.90163 A6 2.13081 -0.00009 -0.00009 0.00082 0.00073 2.13153 A7 2.27663 -0.00021 -0.00017 -0.00280 -0.00284 2.27379 A8 1.86846 -0.00017 -0.00042 0.00048 0.00018 1.86864 A9 2.13800 0.00039 0.00016 0.00246 0.00274 2.14074 A10 2.27663 -0.00021 -0.00017 -0.00280 -0.00284 2.27379 A11 1.86846 -0.00017 -0.00042 0.00048 0.00018 1.86864 A12 2.13800 0.00039 0.00016 0.00246 0.00274 2.14074 A13 1.88484 -0.00004 0.00027 -0.00095 -0.00069 1.88415 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14101 0.00004 0.00023 -0.00273 -0.00251 3.13966 D3 3.14101 -0.00004 -0.00023 0.00273 0.00251 -3.13966 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01847 0.00045 0.00465 0.02795 0.03259 0.01412 D6 3.13791 -0.00018 -0.00420 0.01685 0.01264 -3.13263 D7 3.12365 0.00049 0.00486 0.02545 0.03029 -3.12924 D8 -0.00315 -0.00014 -0.00399 0.01435 0.01034 0.00719 D9 -3.12365 -0.00049 -0.00486 -0.02545 -0.03029 3.12924 D10 0.00315 0.00014 0.00399 -0.01435 -0.01034 -0.00719 D11 0.01847 -0.00045 -0.00465 -0.02795 -0.03259 -0.01412 D12 -3.13791 0.00018 0.00420 -0.01685 -0.01264 3.13263 D13 0.00507 0.00023 0.00645 -0.02309 -0.01663 -0.01156 D14 -3.12318 -0.00033 -0.00156 -0.03305 -0.03465 3.12535 D15 -0.00507 -0.00023 -0.00645 0.02309 0.01663 0.01156 D16 3.12318 0.00033 0.00156 0.03305 0.03465 -3.12535 Item Value Threshold Converged? Maximum Force 0.004789 0.000450 NO RMS Force 0.001264 0.000300 NO Maximum Displacement 0.030953 0.001800 NO RMS Displacement 0.012163 0.001200 NO Predicted change in Energy=-9.436015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.137529 0.985928 -0.125379 2 1 0 -4.091968 1.367606 -0.454939 3 6 0 -2.502481 -0.136932 -0.500627 4 1 0 -2.815845 -0.888768 -1.208996 5 6 0 -2.301549 1.702298 0.878474 6 8 0 -2.508483 2.743408 1.477210 7 6 0 -1.208969 -0.229545 0.232872 8 8 0 -0.342701 -1.086016 0.197456 9 8 0 -1.115845 0.927300 1.066478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079464 0.000000 3 C 1.343470 2.189108 0.000000 4 H 2.189108 2.699688 1.079464 0.000000 5 C 1.489889 2.257346 2.307609 3.366847 0.000000 6 O 2.460229 2.851921 3.494028 4.528011 1.218695 7 C 2.307609 3.366847 1.489889 2.257346 2.311396 8 O 3.494028 4.528011 2.460229 2.851921 3.474991 9 O 2.347587 3.371333 2.347587 3.371333 1.428937 6 7 8 9 6 O 0.000000 7 C 3.474991 0.000000 8 O 4.581798 1.218695 0.000000 9 O 2.325165 1.428937 2.325165 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030524 1.256850 0.671735 2 1 0 -0.050656 2.096496 1.349844 3 6 0 -0.030524 1.256850 -0.671735 4 1 0 -0.050656 2.096496 -1.349844 5 6 0 0.005971 -0.151772 1.155698 6 8 0 0.005971 -0.595096 2.290899 7 6 0 0.005971 -0.151772 -1.155698 8 8 0 0.005971 -0.595096 -2.290899 9 8 0 0.037553 -0.991550 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8059709 2.3566032 1.7505517 Standard basis: 6-31G (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 31 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. 67 basis functions, 162 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7406937165 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 36 31 NBsUse= 67 1.00D-06 NBFU= 36 31 Initial guess read from the read-write file: 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') (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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= 4382338. 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) = -379.153525499 A.U. after 14 cycles Convg = 0.4579D-08 -V/T = 2.0056 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000932222 -0.000354298 0.000003826 2 1 -0.000126186 0.000128262 0.000229434 3 6 0.000236698 0.000875492 0.000414809 4 1 0.000092133 -0.000257759 0.000100430 5 6 -0.000685274 0.001006042 0.000579305 6 8 0.000769402 -0.001531300 -0.001056493 7 6 0.000568847 -0.001211431 -0.000161751 8 8 -0.001063349 0.001709276 0.000026473 9 8 -0.000724493 -0.000364285 -0.000136034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709276 RMS 0.000734746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001957848 RMS 0.000536090 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 4.68D-01 RLast= 8.82D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00537 0.01211 0.01433 0.01642 0.02175 Eigenvalues --- 0.05379 0.15649 0.16000 0.21913 0.22697 Eigenvalues --- 0.25000 0.27098 0.28342 0.30592 0.37210 Eigenvalues --- 0.37230 0.37596 0.37667 0.58107 0.80209 Eigenvalues --- 0.856151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.01524435D-06. Quartic linear search produced a step of -0.34625. Iteration 1 RMS(Cart)= 0.00582396 RMS(Int)= 0.00003704 Iteration 2 RMS(Cart)= 0.00004946 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03989 0.00009 0.00026 0.00001 0.00027 2.04016 R2 2.53879 -0.00050 0.00039 -0.00110 -0.00070 2.53809 R3 2.81548 -0.00066 -0.00294 0.00117 -0.00177 2.81371 R4 2.03989 0.00009 0.00026 0.00001 0.00027 2.04016 R5 2.81548 -0.00066 -0.00294 0.00117 -0.00177 2.81371 R6 2.30300 -0.00196 -0.00256 0.00044 -0.00212 2.30088 R7 2.70030 -0.00071 -0.00132 -0.00024 -0.00156 2.69874 R8 2.30300 -0.00196 -0.00256 0.00044 -0.00212 2.30088 R9 2.70030 -0.00071 -0.00132 -0.00024 -0.00156 2.69874 A1 2.25002 0.00024 0.00030 0.00096 0.00126 2.25128 A2 2.13153 -0.00023 -0.00025 -0.00112 -0.00137 2.13016 A3 1.90163 -0.00001 -0.00005 0.00017 0.00012 1.90175 A4 2.25002 0.00024 0.00030 0.00096 0.00126 2.25128 A5 1.90163 -0.00001 -0.00005 0.00017 0.00012 1.90175 A6 2.13153 -0.00023 -0.00025 -0.00112 -0.00137 2.13016 A7 2.27379 0.00040 0.00098 0.00098 0.00198 2.27577 A8 1.86864 -0.00004 -0.00006 -0.00043 -0.00049 1.86816 A9 2.14074 -0.00035 -0.00095 -0.00056 -0.00149 2.13926 A10 2.27379 0.00040 0.00098 0.00098 0.00198 2.27577 A11 1.86864 -0.00004 -0.00006 -0.00043 -0.00049 1.86816 A12 2.14074 -0.00035 -0.00095 -0.00056 -0.00149 2.13926 A13 1.88415 0.00011 0.00024 0.00060 0.00082 1.88497 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13966 0.00000 0.00087 0.00159 0.00246 -3.14106 D3 -3.13966 0.00000 -0.00087 -0.00159 -0.00246 3.14106 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.01412 -0.00019 -0.01129 -0.00351 -0.01480 -0.00067 D6 -3.13263 -0.00008 -0.00438 -0.00512 -0.00950 3.14106 D7 -3.12924 -0.00019 -0.01049 -0.00205 -0.01253 3.14141 D8 0.00719 -0.00008 -0.00358 -0.00366 -0.00723 -0.00004 D9 3.12924 0.00019 0.01049 0.00205 0.01253 -3.14141 D10 -0.00719 0.00008 0.00358 0.00366 0.00723 0.00004 D11 -0.01412 0.00019 0.01129 0.00351 0.01480 0.00067 D12 3.13263 0.00008 0.00438 0.00512 0.00950 -3.14106 D13 -0.01156 0.00012 0.00576 0.00588 0.01163 0.00007 D14 3.12535 0.00023 0.01200 0.00443 0.01643 -3.14140 D15 0.01156 -0.00012 -0.00576 -0.00588 -0.01163 -0.00007 D16 -3.12535 -0.00023 -0.01200 -0.00443 -0.01643 3.14140 Item Value Threshold Converged? Maximum Force 0.001958 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.016099 0.001800 NO RMS Displacement 0.005830 0.001200 NO Predicted change in Energy=-2.012805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.137322 0.985853 -0.125468 2 1 0 -4.092125 1.368231 -0.453630 3 6 0 -2.502449 -0.136698 -0.500612 4 1 0 -2.815093 -0.889752 -1.208225 5 6 0 -2.302923 1.700862 0.879281 6 8 0 -2.502741 2.746364 1.470455 7 6 0 -1.210650 -0.230438 0.233861 8 8 0 -0.338974 -1.079499 0.191891 9 8 0 -1.123093 0.920354 1.074997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079607 0.000000 3 C 1.343100 2.189540 0.000000 4 H 2.189540 2.701612 1.079607 0.000000 5 C 1.488953 2.255780 2.306631 3.366197 0.000000 6 O 2.459484 2.850876 3.492442 4.527055 1.217574 7 C 2.306631 3.366197 1.488953 2.255780 2.310746 8 O 3.492442 4.527055 2.459484 2.850876 3.472753 9 O 2.345746 3.369339 2.345746 3.369339 1.428110 6 7 8 9 6 O 0.000000 7 C 3.472753 0.000000 8 O 4.577537 1.217574 0.000000 9 O 2.322527 1.428110 2.322527 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000452 1.256966 0.671550 2 1 0 0.000323 2.096111 1.350806 3 6 0 0.000452 1.256966 -0.671550 4 1 0 0.000323 2.096111 -1.350806 5 6 0 -0.000084 -0.151187 1.155373 6 8 0 -0.000084 -0.596049 2.288768 7 6 0 -0.000084 -0.151187 -1.155373 8 8 0 -0.000084 -0.596049 -2.288768 9 8 0 -0.000464 -0.990598 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8102136 2.3603028 1.7528093 Standard basis: 6-31G (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 31 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. 67 basis functions, 162 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9119750282 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 36 31 NBsUse= 67 1.00D-06 NBFU= 36 31 Initial guess read from the read-write file: 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') (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") 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= 4382338. SCF Done: E(RB+HF-LYP) = -379.153545483 A.U. after 11 cycles Convg = 0.1574D-08 -V/T = 2.0056 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009541 -0.000152266 -0.000054798 2 1 0.000017900 0.000048783 0.000019402 3 6 -0.000129505 0.000093587 0.000027364 4 1 0.000053570 -0.000014287 -0.000001675 5 6 0.000100320 0.000043683 0.000061431 6 8 -0.000026424 -0.000064021 -0.000047396 7 6 0.000106226 0.000033239 0.000057941 8 8 -0.000077717 0.000026673 -0.000017087 9 8 -0.000053910 -0.000015390 -0.000045181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152266 RMS 0.000063676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109909 RMS 0.000037116 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 Trust test= 9.93D-01 RLast= 4.36D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00536 0.01244 0.01434 0.01626 0.02177 Eigenvalues --- 0.05400 0.15294 0.16000 0.22478 0.22697 Eigenvalues --- 0.25000 0.27172 0.28342 0.30680 0.37212 Eigenvalues --- 0.37230 0.37437 0.37597 0.57644 0.80209 Eigenvalues --- 0.846641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.11277447D-07. Quartic linear search produced a step of -0.00388. Iteration 1 RMS(Cart)= 0.00022864 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R2 2.53809 -0.00011 0.00000 -0.00020 -0.00020 2.53790 R3 2.81371 0.00002 0.00001 0.00008 0.00009 2.81380 R4 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R5 2.81371 0.00002 0.00001 0.00008 0.00009 2.81380 R6 2.30088 -0.00007 0.00001 -0.00010 -0.00009 2.30079 R7 2.69874 -0.00006 0.00001 -0.00016 -0.00015 2.69858 R8 2.30088 -0.00007 0.00001 -0.00010 -0.00009 2.30079 R9 2.69874 -0.00006 0.00001 -0.00016 -0.00015 2.69858 A1 2.25128 0.00006 0.00000 0.00037 0.00036 2.25164 A2 2.13016 -0.00005 0.00001 -0.00033 -0.00033 2.12983 A3 1.90175 -0.00001 0.00000 -0.00003 -0.00003 1.90171 A4 2.25128 0.00006 0.00000 0.00037 0.00036 2.25164 A5 1.90175 -0.00001 0.00000 -0.00003 -0.00003 1.90171 A6 2.13016 -0.00005 0.00001 -0.00033 -0.00033 2.12983 A7 2.27577 -0.00005 -0.00001 -0.00020 -0.00020 2.27557 A8 1.86816 0.00002 0.00000 0.00006 0.00006 1.86821 A9 2.13926 0.00004 0.00001 0.00014 0.00015 2.13940 A10 2.27577 -0.00005 -0.00001 -0.00020 -0.00020 2.27557 A11 1.86816 0.00002 0.00000 0.00006 0.00006 1.86821 A12 2.13926 0.00004 0.00001 0.00014 0.00015 2.13940 A13 1.88497 -0.00002 0.00000 -0.00004 -0.00005 1.88493 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14106 -0.00001 -0.00001 -0.00072 -0.00073 3.14140 D3 3.14106 0.00001 0.00001 0.00072 0.00073 -3.14140 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00067 0.00001 0.00006 0.00074 0.00079 0.00012 D6 3.14106 0.00001 0.00004 0.00065 0.00068 -3.14144 D7 3.14141 0.00000 0.00005 0.00008 0.00013 3.14154 D8 -0.00004 0.00000 0.00003 -0.00001 0.00002 -0.00003 D9 -3.14141 0.00000 -0.00005 -0.00008 -0.00013 -3.14154 D10 0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00003 D11 0.00067 -0.00001 -0.00006 -0.00074 -0.00079 -0.00012 D12 -3.14106 -0.00001 -0.00004 -0.00065 -0.00068 3.14144 D13 0.00007 0.00000 -0.00005 0.00002 -0.00003 0.00004 D14 -3.14140 0.00000 -0.00006 -0.00006 -0.00013 -3.14152 D15 -0.00007 0.00000 0.00005 -0.00002 0.00003 -0.00004 D16 3.14140 0.00000 0.00006 0.00006 0.00013 3.14152 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-1.057575D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0796 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3431 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.489 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0796 -DE/DX = 0.0 ! ! R5 R(3,7) 1.489 -DE/DX = 0.0 ! ! R6 R(5,6) 1.2176 -DE/DX = -0.0001 ! ! R7 R(5,9) 1.4281 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.2176 -DE/DX = -0.0001 ! ! R9 R(7,9) 1.4281 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 128.9889 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 122.0491 -DE/DX = -0.0001 ! ! A3 A(3,1,5) 108.962 -DE/DX = 0.0 ! ! A4 A(1,3,4) 128.9889 -DE/DX = 0.0001 ! ! A5 A(1,3,7) 108.962 -DE/DX = 0.0 ! ! A6 A(4,3,7) 122.0491 -DE/DX = -0.0001 ! ! A7 A(1,5,6) 130.3922 -DE/DX = -0.0001 ! ! A8 A(1,5,9) 107.0374 -DE/DX = 0.0 ! ! A9 A(6,5,9) 122.5704 -DE/DX = 0.0 ! ! A10 A(3,7,8) 130.3922 -DE/DX = -0.0001 ! ! A11 A(3,7,9) 107.0374 -DE/DX = 0.0 ! ! A12 A(8,7,9) 122.5704 -DE/DX = 0.0 ! ! A13 A(5,9,7) 108.0011 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 180.0306 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -180.0306 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.0385 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -180.0306 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 179.9895 -DE/DX = 0.0 ! ! D8 D(3,1,5,9) -0.0025 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) -179.9895 -DE/DX = 0.0 ! ! D10 D(1,3,7,9) 0.0025 -DE/DX = 0.0 ! ! D11 D(4,3,7,8) 0.0385 -DE/DX = 0.0 ! ! D12 D(4,3,7,9) 180.0306 -DE/DX = 0.0 ! ! D13 D(1,5,9,7) 0.0041 -DE/DX = 0.0 ! ! D14 D(6,5,9,7) -179.9888 -DE/DX = 0.0 ! ! D15 D(3,7,9,5) -0.0041 -DE/DX = 0.0 ! ! D16 D(8,7,9,5) 179.9888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.137322 0.985853 -0.125468 2 1 0 -4.092125 1.368231 -0.453630 3 6 0 -2.502449 -0.136698 -0.500612 4 1 0 -2.815093 -0.889752 -1.208225 5 6 0 -2.302923 1.700862 0.879281 6 8 0 -2.502741 2.746364 1.470455 7 6 0 -1.210650 -0.230438 0.233861 8 8 0 -0.338974 -1.079499 0.191891 9 8 0 -1.123093 0.920354 1.074997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079607 0.000000 3 C 1.343100 2.189540 0.000000 4 H 2.189540 2.701612 1.079607 0.000000 5 C 1.488953 2.255780 2.306631 3.366197 0.000000 6 O 2.459484 2.850876 3.492442 4.527055 1.217574 7 C 2.306631 3.366197 1.488953 2.255780 2.310746 8 O 3.492442 4.527055 2.459484 2.850876 3.472753 9 O 2.345746 3.369339 2.345746 3.369339 1.428110 6 7 8 9 6 O 0.000000 7 C 3.472753 0.000000 8 O 4.577537 1.217574 0.000000 9 O 2.322527 1.428110 2.322527 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000452 1.256966 0.671550 2 1 0 0.000323 2.096111 1.350806 3 6 0 0.000452 1.256966 -0.671550 4 1 0 0.000323 2.096111 -1.350806 5 6 0 -0.000084 -0.151187 1.155373 6 8 0 -0.000084 -0.596049 2.288768 7 6 0 -0.000084 -0.151187 -1.155373 8 8 0 -0.000084 -0.596049 -2.288768 9 8 0 -0.000464 -0.990598 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8102136 2.3603028 1.7528093 ********************************************************************** 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') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.23180 -19.19654 -19.19651 -10.36981 -10.36974 Alpha occ. eigenvalues -- -10.26822 -10.26749 -1.16133 -1.11357 -1.07149 Alpha occ. eigenvalues -- -0.87414 -0.72629 -0.64748 -0.61658 -0.53606 Alpha occ. eigenvalues -- -0.51254 -0.49476 -0.47739 -0.46079 -0.43730 Alpha occ. eigenvalues -- -0.41886 -0.35039 -0.33852 -0.33438 -0.30789 Alpha virt. eigenvalues -- -0.13475 -0.00067 0.03418 0.07927 0.11026 Alpha virt. eigenvalues -- 0.11348 0.16328 0.19194 0.26047 0.28366 Alpha virt. eigenvalues -- 0.36198 0.38634 0.46043 0.49427 0.52995 Alpha virt. eigenvalues -- 0.54992 0.55712 0.59343 0.60844 0.62664 Alpha virt. eigenvalues -- 0.63098 0.66199 0.78663 0.79652 0.80272 Alpha virt. eigenvalues -- 0.87507 0.91124 0.91885 0.93967 1.00500 Alpha virt. eigenvalues -- 1.01010 1.01435 1.02422 1.03892 1.09643 Alpha virt. eigenvalues -- 1.14620 1.19080 1.39373 1.55276 1.72555 Alpha virt. eigenvalues -- 2.02838 2.05207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483248 0.356569 0.305061 -0.023574 0.189157 -0.079920 2 H 0.356569 0.484207 -0.023574 -0.000722 -0.024416 -0.000350 3 C 0.305061 -0.023574 5.483248 0.356569 0.003098 0.004081 4 H -0.023574 -0.000722 0.356569 0.484207 0.003901 -0.000028 5 C 0.189157 -0.024416 0.003098 0.003901 4.710367 0.543680 6 O -0.079920 -0.000350 0.004081 -0.000028 0.543680 7.946352 7 C 0.003098 0.003901 0.189157 -0.024416 -0.029325 0.000888 8 O 0.004081 -0.000028 -0.079920 -0.000350 0.000888 -0.000012 9 O -0.126231 0.002453 -0.126231 0.002453 0.113677 -0.071970 7 8 9 1 C 0.003098 0.004081 -0.126231 2 H 0.003901 -0.000028 0.002453 3 C 0.189157 -0.079920 -0.126231 4 H -0.024416 -0.000350 0.002453 5 C -0.029325 0.000888 0.113677 6 O 0.000888 -0.000012 -0.071970 7 C 4.710367 0.543680 0.113677 8 O 0.543680 7.946352 -0.071970 9 O 0.113677 -0.071970 8.637582 Mulliken atomic charges: 1 1 C -0.111490 2 H 0.201960 3 C -0.111490 4 H 0.201960 5 C 0.488973 6 O -0.342722 7 C 0.488973 8 O -0.342722 9 O -0.473442 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.090470 2 H 0.000000 3 C 0.090470 4 H 0.000000 5 C 0.488973 6 O -0.342722 7 C 0.488973 8 O -0.342722 9 O -0.473442 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 628.6025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 4.7499 Z= 0.0000 Tot= 4.7499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2941 YY= -36.8295 ZZ= -48.7214 XY= -0.0015 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6543 YY= 4.1188 ZZ= -7.7731 XY= -0.0015 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0042 YYY= 7.3677 ZZZ= 0.0000 XYY= 0.0017 XXY= -4.0775 XXZ= 0.0000 XZZ= 0.0000 YZZ= 13.2542 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.0207 YYYY= -201.5325 ZZZZ= -587.9475 XXXY= -0.0326 XXXZ= 0.0000 YYYX= -0.0301 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.2666 XXZZ= -84.0499 YYZZ= -113.5605 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0116 N-N= 2.709119750282D+02 E-N=-1.429653328897D+03 KE= 3.770435051316D+02 Symmetry A' KE= 2.254318111018D+02 Symmetry A" KE= 1.516116940298D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|C4H2O3|PCUSER|21-Mar-2011|0||# opt freq b3lyp/6-31g geom=connectivity||MalAn_OPT1||0,1|C,-3.1373223391,0.9858 529709,-0.1254675736|H,-4.0921250953,1.3682309141,-0.4536304124|C,-2.5 024489835,-0.1366976942,-0.5006123518|H,-2.8150932112,-0.8897516869,-1 .2082247559|C,-2.3029227625,1.7008624439,0.8792814766|O,-2.5027410437, 2.7463641859,1.470454675|C,-1.2106504082,-0.2304377862,0.23386099|O,-0 .3389735703,-1.0794990274,0.1918909082|O,-1.1230929327,0.9203536773,1. 0749968736||Version=IA32W-G03RevE.01|State=1-A'|HF=-379.1535455|RMSD=1 .574e-009|RMSF=6.368e-005|Thermal=0.|Dipole=-1.4110369,-0.4124736,-1.1 537072|PG=CS [SG(O1),X(C4H2O2)]||@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 12:28:37 2011. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G Freq --------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=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=1,46=1/3; 99//99; ---------- MalAn_OPT1 ---------- Redundant internal coordinates taken from checkpoint file: D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Diels Alder MalAn and Cyclohexa\MalAn_OPT1.chk Charge = 0 Multiplicity = 1 C,0,-3.1373223391,0.9858529709,-0.1254675736 H,0,-4.0921250953,1.3682309141,-0.4536304124 C,0,-2.5024489835,-0.1366976942,-0.5006123518 H,0,-2.8150932112,-0.8897516869,-1.2082247559 C,0,-2.3029227625,1.7008624439,0.8792814766 O,0,-2.5027410437,2.7463641859,1.470454675 C,0,-1.2106504082,-0.2304377862,0.23386099 O,0,-0.3389735703,-1.0794990274,0.1918909082 O,0,-1.1230929327,0.9203536773,1.0749968736 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0796 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3431 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.489 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0796 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.489 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.2176 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4281 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.2176 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4281 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.9889 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 122.0491 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 108.962 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 128.9889 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 108.962 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 122.0491 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 130.3922 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 107.0374 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 122.5704 calculate D2E/DX2 analytically ! ! A10 A(3,7,8) 130.3922 calculate D2E/DX2 analytically ! ! A11 A(3,7,9) 107.0374 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 122.5704 calculate D2E/DX2 analytically ! ! A13 A(5,9,7) 108.0011 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -179.9694 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 179.9694 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.0385 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 179.9694 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 179.9895 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,9) -0.0025 calculate D2E/DX2 analytically ! ! D9 D(1,3,7,8) -179.9895 calculate D2E/DX2 analytically ! ! D10 D(1,3,7,9) 0.0025 calculate D2E/DX2 analytically ! ! D11 D(4,3,7,8) 0.0385 calculate D2E/DX2 analytically ! ! D12 D(4,3,7,9) -179.9694 calculate D2E/DX2 analytically ! ! D13 D(1,5,9,7) 0.0041 calculate D2E/DX2 analytically ! ! D14 D(6,5,9,7) -179.9888 calculate D2E/DX2 analytically ! ! D15 D(3,7,9,5) -0.0041 calculate D2E/DX2 analytically ! ! D16 D(8,7,9,5) 179.9888 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 -3.137322 0.985853 -0.125468 2 1 0 -4.092125 1.368231 -0.453630 3 6 0 -2.502449 -0.136698 -0.500612 4 1 0 -2.815093 -0.889752 -1.208225 5 6 0 -2.302923 1.700862 0.879281 6 8 0 -2.502741 2.746364 1.470455 7 6 0 -1.210650 -0.230438 0.233861 8 8 0 -0.338974 -1.079499 0.191891 9 8 0 -1.123093 0.920354 1.074997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079607 0.000000 3 C 1.343100 2.189540 0.000000 4 H 2.189540 2.701612 1.079607 0.000000 5 C 1.488953 2.255780 2.306631 3.366197 0.000000 6 O 2.459484 2.850876 3.492442 4.527055 1.217574 7 C 2.306631 3.366197 1.488953 2.255780 2.310746 8 O 3.492442 4.527055 2.459484 2.850876 3.472753 9 O 2.345746 3.369339 2.345746 3.369339 1.428110 6 7 8 9 6 O 0.000000 7 C 3.472753 0.000000 8 O 4.577537 1.217574 0.000000 9 O 2.322527 1.428110 2.322527 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000452 1.256966 0.671550 2 1 0 0.000323 2.096111 1.350806 3 6 0 0.000452 1.256966 -0.671550 4 1 0 0.000323 2.096111 -1.350806 5 6 0 -0.000084 -0.151187 1.155373 6 8 0 -0.000084 -0.596049 2.288768 7 6 0 -0.000084 -0.151187 -1.155373 8 8 0 -0.000084 -0.596049 -2.288768 9 8 0 -0.000464 -0.990598 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8102136 2.3603028 1.7528093 Standard basis: 6-31G (6D, 7F) There are 36 symmetry adapted basis functions of A' symmetry. There are 31 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. 67 basis functions, 162 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9119750282 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 36 31 NBsUse= 67 1.00D-06 NBFU= 36 31 Initial guess read from the checkpoint file: D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Diels Alder MalAn and Cyclohexa\M alAn_OPT1.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') (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") 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= 4382338. SCF Done: E(RB+HF-LYP) = -379.153545483 A.U. after 1 cycles Convg = 0.1452D-09 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 67 NBasis= 67 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 67 NOA= 25 NOB= 25 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3396339. There are 18 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. 18 vectors were produced by pass 5. 6 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.57D-15 Conv= 1.00D-12. Inverted reduced A of dimension 116 with in-core refinement. Isotropic polarizability for W= 0.000000 44.10 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') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.23180 -19.19654 -19.19651 -10.36981 -10.36974 Alpha occ. eigenvalues -- -10.26822 -10.26749 -1.16133 -1.11357 -1.07149 Alpha occ. eigenvalues -- -0.87414 -0.72629 -0.64748 -0.61658 -0.53606 Alpha occ. eigenvalues -- -0.51254 -0.49476 -0.47739 -0.46079 -0.43730 Alpha occ. eigenvalues -- -0.41886 -0.35039 -0.33852 -0.33438 -0.30789 Alpha virt. eigenvalues -- -0.13475 -0.00067 0.03418 0.07927 0.11026 Alpha virt. eigenvalues -- 0.11348 0.16328 0.19194 0.26047 0.28366 Alpha virt. eigenvalues -- 0.36198 0.38634 0.46043 0.49427 0.52995 Alpha virt. eigenvalues -- 0.54992 0.55712 0.59343 0.60844 0.62664 Alpha virt. eigenvalues -- 0.63098 0.66199 0.78663 0.79652 0.80272 Alpha virt. eigenvalues -- 0.87507 0.91124 0.91885 0.93967 1.00500 Alpha virt. eigenvalues -- 1.01010 1.01435 1.02422 1.03892 1.09643 Alpha virt. eigenvalues -- 1.14620 1.19080 1.39373 1.55276 1.72555 Alpha virt. eigenvalues -- 2.02838 2.05207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483248 0.356569 0.305061 -0.023574 0.189157 -0.079920 2 H 0.356569 0.484207 -0.023574 -0.000722 -0.024416 -0.000350 3 C 0.305061 -0.023574 5.483248 0.356569 0.003098 0.004081 4 H -0.023574 -0.000722 0.356569 0.484207 0.003901 -0.000028 5 C 0.189157 -0.024416 0.003098 0.003901 4.710367 0.543680 6 O -0.079920 -0.000350 0.004081 -0.000028 0.543680 7.946352 7 C 0.003098 0.003901 0.189157 -0.024416 -0.029325 0.000888 8 O 0.004081 -0.000028 -0.079920 -0.000350 0.000888 -0.000012 9 O -0.126231 0.002453 -0.126231 0.002453 0.113677 -0.071970 7 8 9 1 C 0.003098 0.004081 -0.126231 2 H 0.003901 -0.000028 0.002453 3 C 0.189157 -0.079920 -0.126231 4 H -0.024416 -0.000350 0.002453 5 C -0.029325 0.000888 0.113677 6 O 0.000888 -0.000012 -0.071970 7 C 4.710367 0.543680 0.113677 8 O 0.543680 7.946352 -0.071970 9 O 0.113677 -0.071970 8.637582 Mulliken atomic charges: 1 1 C -0.111490 2 H 0.201960 3 C -0.111490 4 H 0.201960 5 C 0.488973 6 O -0.342722 7 C 0.488973 8 O -0.342722 9 O -0.473442 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.090470 2 H 0.000000 3 C 0.090470 4 H 0.000000 5 C 0.488973 6 O -0.342722 7 C 0.488973 8 O -0.342722 9 O -0.473442 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.093952 2 H 0.101532 3 C -0.093952 4 H 0.101532 5 C 0.983162 6 O -0.604916 7 C 0.983162 8 O -0.604916 9 O -0.771652 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007579 2 H 0.000000 3 C 0.007579 4 H 0.000000 5 C 0.983162 6 O -0.604916 7 C 0.983162 8 O -0.604916 9 O -0.771652 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 628.6025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 4.7499 Z= 0.0000 Tot= 4.7499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2941 YY= -36.8295 ZZ= -48.7214 XY= -0.0015 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6543 YY= 4.1188 ZZ= -7.7731 XY= -0.0015 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0042 YYY= 7.3677 ZZZ= 0.0000 XYY= 0.0017 XXY= -4.0775 XXZ= 0.0000 XZZ= 0.0000 YZZ= 13.2542 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.0207 YYYY= -201.5325 ZZZZ= -587.9475 XXXY= -0.0326 XXXZ= 0.0000 YYYX= -0.0301 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.2666 XXZZ= -84.0499 YYZZ= -113.5605 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0116 N-N= 2.709119750282D+02 E-N=-1.429653328870D+03 KE= 3.770435051127D+02 Symmetry A' KE= 2.254318110923D+02 Symmetry A" KE= 1.516116940204D+02 Exact polarizability: 17.413 0.005 39.824 0.000 0.000 75.076 Approx polarizability: 22.311 0.010 57.754 0.000 0.000 160.650 Full mass-weighted force constant matrix: Low frequencies --- -8.7988 -4.1519 -0.0007 0.0010 0.0010 11.4956 Low frequencies --- 170.0370 280.6322 387.6023 Diagonal vibrational polarizability: 5.0524784 5.5612711 12.6568072 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 -- 170.0368 280.6322 387.6023 Red. masses -- 15.6157 4.1847 13.2873 Frc consts -- 0.2660 0.1942 1.1761 IR Inten -- 2.0345 0.0000 9.8077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.31 0.00 0.00 0.00 -0.23 -0.02 2 1 0.09 0.00 0.00 0.60 0.00 0.00 0.00 -0.27 0.02 3 6 -0.08 0.00 0.00 -0.31 0.00 0.00 0.00 -0.23 0.02 4 1 0.09 0.00 0.00 -0.60 0.00 0.00 0.00 -0.27 -0.02 5 6 -0.12 0.00 0.00 0.14 0.00 0.00 0.00 -0.13 0.03 6 8 0.49 0.00 0.00 -0.14 0.00 0.00 0.00 0.47 0.27 7 6 -0.12 0.00 0.00 -0.14 0.00 0.00 0.00 -0.13 -0.03 8 8 0.49 0.00 0.00 0.14 0.00 0.00 0.00 0.47 -0.27 9 8 -0.69 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 4 5 6 A" A' A' Frequencies -- 548.4255 627.1892 629.1915 Red. masses -- 5.0393 11.1956 2.9284 Frc consts -- 0.8930 2.5948 0.6830 IR Inten -- 6.6213 1.0810 1.6225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 -0.14 0.00 -0.02 0.03 0.00 0.00 0.00 2 1 0.00 0.41 -0.41 -0.01 0.23 -0.26 0.65 0.00 0.00 3 6 0.00 -0.18 -0.14 0.00 -0.02 -0.03 0.00 0.00 0.00 4 1 0.00 -0.41 -0.41 -0.01 0.23 0.26 0.65 0.00 0.00 5 6 0.00 0.17 0.13 0.00 0.03 0.39 -0.25 0.00 0.00 6 8 0.00 -0.23 -0.03 0.00 -0.15 0.41 0.06 0.00 0.00 7 6 0.00 -0.17 0.13 0.00 0.03 -0.39 -0.25 0.00 0.00 8 8 0.00 0.23 -0.03 0.00 -0.15 -0.41 0.06 0.00 0.00 9 8 0.00 0.00 0.13 0.00 0.25 0.00 0.16 0.00 0.00 7 8 9 A" A" A" Frequencies -- 702.6907 734.7099 843.7654 Red. masses -- 8.9478 7.3824 11.6135 Frc consts -- 2.6031 2.3479 4.8714 IR Inten -- 58.4522 0.0000 105.9883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.36 -0.22 0.00 0.00 0.00 -0.05 0.09 2 1 0.00 0.21 0.35 -0.46 0.00 0.00 0.00 -0.22 0.29 3 6 0.00 -0.19 0.36 0.22 0.00 0.00 0.00 0.05 0.09 4 1 0.00 -0.21 0.35 0.46 0.00 0.00 0.00 0.22 0.29 5 6 0.00 0.33 0.00 0.47 0.00 0.00 0.00 0.00 -0.23 6 8 0.00 0.09 -0.19 -0.12 0.00 0.00 0.00 0.00 -0.26 7 6 0.00 -0.33 0.00 -0.47 0.00 0.00 0.00 0.00 -0.23 8 8 0.00 -0.09 -0.19 0.12 0.00 0.00 0.00 0.00 -0.26 9 8 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.69 10 11 12 A' A' A" Frequencies -- 856.5050 860.5824 1005.0366 Red. masses -- 9.6074 1.6747 1.3083 Frc consts -- 4.1526 0.7308 0.7786 IR Inten -- 12.2515 83.8946 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.43 0.01 0.12 0.00 0.00 -0.12 0.00 0.00 2 1 0.00 0.39 0.11 -0.69 0.00 0.00 0.70 0.00 0.00 3 6 0.00 0.43 -0.01 0.12 0.00 0.00 0.12 0.00 0.00 4 1 0.00 0.39 -0.11 -0.69 0.00 0.00 -0.70 0.00 0.00 5 6 0.00 -0.02 0.08 -0.12 0.00 0.00 0.00 0.00 0.00 6 8 0.00 -0.08 0.08 0.03 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 -0.08 -0.12 0.00 0.00 0.00 0.00 0.00 8 8 0.00 -0.08 -0.08 0.03 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.51 0.00 0.04 0.00 0.00 0.00 0.00 0.00 13 14 15 A" A' A' Frequencies -- 1054.2568 1092.5507 1224.7398 Red. masses -- 3.3879 1.4391 3.1772 Frc consts -- 2.2186 1.0121 2.8079 IR Inten -- 30.8238 53.1865 95.3596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.09 0.00 0.06 0.04 0.00 -0.09 0.04 2 1 0.00 0.55 -0.31 0.00 -0.37 0.59 0.00 -0.43 0.47 3 6 0.00 -0.21 0.09 0.00 0.06 -0.04 0.00 -0.09 -0.04 4 1 0.00 -0.55 -0.31 0.00 -0.37 -0.59 0.00 -0.43 -0.47 5 6 0.00 -0.21 -0.10 0.00 -0.09 -0.03 0.00 0.26 0.10 6 8 0.00 0.03 0.02 0.00 0.00 0.04 0.00 -0.03 -0.03 7 6 0.00 0.21 -0.10 0.00 -0.09 0.03 0.00 0.26 -0.10 8 8 0.00 -0.03 0.02 0.00 0.00 -0.04 0.00 -0.03 0.03 9 8 0.00 0.00 0.01 0.00 0.07 0.00 0.00 -0.13 0.00 16 17 18 A" A' A" Frequencies -- 1356.6676 1652.5377 1775.9802 Red. masses -- 1.6243 6.5427 12.6602 Frc consts -- 1.7614 10.5272 23.5270 IR Inten -- 3.4573 3.6372 477.2961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 -0.07 0.00 -0.04 0.50 0.00 0.04 -0.06 2 1 0.00 -0.37 0.58 0.00 0.50 -0.03 0.00 -0.08 0.12 3 6 0.00 -0.15 -0.07 0.00 -0.04 -0.50 0.00 -0.04 -0.06 4 1 0.00 0.37 0.58 0.00 0.50 0.03 0.00 0.08 0.12 5 6 0.00 -0.02 -0.02 0.00 -0.03 0.01 0.00 -0.28 0.50 6 8 0.00 -0.01 0.03 0.00 0.03 -0.04 0.00 0.15 -0.34 7 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 0.28 0.50 8 8 0.00 0.01 0.03 0.00 0.03 0.04 0.00 -0.15 -0.34 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 19 20 21 A' A" A' Frequencies -- 1842.8406 3285.5262 3307.9049 Red. masses -- 12.3605 1.0902 1.1093 Frc consts -- 24.7322 6.9336 7.1513 IR Inten -- 42.1866 1.2455 0.4049 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 0.05 0.04 0.00 -0.05 -0.05 2 1 0.00 0.09 -0.14 0.00 -0.55 -0.44 0.00 0.55 0.44 3 6 0.00 -0.04 -0.06 0.00 -0.05 0.04 0.00 -0.05 0.05 4 1 0.00 0.09 0.14 0.00 0.55 -0.44 0.00 0.55 -0.44 5 6 0.00 0.23 -0.54 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 -0.13 0.32 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.23 0.54 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 -0.13 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 265.00508 764.622751029.62783 X 0.00000 0.00033 1.00000 Y 0.00000 1.00000 -0.00033 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32684 0.11328 0.08412 Rotational constants (GHZ): 6.81021 2.36030 1.75281 Zero-point vibrational energy 144983.6 (Joules/Mol) 34.65192 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.64 403.77 557.67 789.06 902.38 (Kelvin) 905.27 1011.01 1057.08 1213.99 1232.32 1238.18 1446.02 1516.84 1571.93 1762.13 1951.94 2377.63 2555.24 2651.43 4727.13 4759.33 Zero-point correction= 0.055221 (Hartree/Particle) Thermal correction to Energy= 0.060435 Thermal correction to Enthalpy= 0.061380 Thermal correction to Gibbs Free Energy= 0.026125 Sum of electronic and zero-point Energies= -379.098324 Sum of electronic and thermal Energies= -379.093110 Sum of electronic and thermal Enthalpies= -379.092166 Sum of electronic and thermal Free Energies= -379.127421 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.924 18.808 74.200 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.836 Vibrational 36.146 12.846 7.706 Vibration 1 0.625 1.879 2.435 Vibration 2 0.680 1.709 1.530 Vibration 3 0.756 1.497 1.009 Vibration 4 0.904 1.143 0.547 Q Log10(Q) Ln(Q) Total Bot 0.962514D-12 -12.016593 -27.669228 Total V=0 0.241776D+14 13.383413 30.816447 Vib (Bot) 0.154374D-24 -24.811427 -57.130422 Vib (Bot) 1 0.118518D+01 0.073783 0.169892 Vib (Bot) 2 0.684874D+00 -0.164389 -0.378521 Vib (Bot) 3 0.463977D+00 -0.333503 -0.767920 Vib (Bot) 4 0.286583D+00 -0.542749 -1.249726 Vib (V=0) 0.387774D+01 0.588579 1.355253 Vib (V=0) 1 0.178633D+01 0.251962 0.580163 Vib (V=0) 2 0.134797D+01 0.129680 0.298599 Vib (V=0) 3 0.118211D+01 0.072658 0.167301 Vib (V=0) 4 0.107631D+01 0.031936 0.073536 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163507D+06 5.213537 12.004613 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009541 -0.000152266 -0.000054797 2 1 0.000017899 0.000048784 0.000019402 3 6 -0.000129504 0.000093587 0.000027364 4 1 0.000053570 -0.000014288 -0.000001676 5 6 0.000100320 0.000043684 0.000061431 6 8 -0.000026424 -0.000064022 -0.000047397 7 6 0.000106227 0.000033239 0.000057941 8 8 -0.000077717 0.000026673 -0.000017087 9 8 -0.000053910 -0.000015391 -0.000045181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152266 RMS 0.000063676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109908 RMS 0.000037116 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 --- 0.01287 0.01345 0.01994 0.02201 0.05301 Eigenvalues --- 0.05578 0.09657 0.10663 0.11226 0.20063 Eigenvalues --- 0.21195 0.23003 0.24084 0.29149 0.29832 Eigenvalues --- 0.34309 0.38216 0.38238 0.58422 0.83076 Eigenvalues --- 0.839221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 51.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031825 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R2 2.53809 -0.00011 0.00000 -0.00023 -0.00023 2.53786 R3 2.81371 0.00002 0.00000 0.00019 0.00019 2.81390 R4 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R5 2.81371 0.00002 0.00000 0.00019 0.00019 2.81390 R6 2.30088 -0.00007 0.00000 -0.00008 -0.00008 2.30080 R7 2.69874 -0.00006 0.00000 -0.00024 -0.00024 2.69849 R8 2.30088 -0.00007 0.00000 -0.00008 -0.00008 2.30080 R9 2.69874 -0.00006 0.00000 -0.00024 -0.00024 2.69849 A1 2.25128 0.00006 0.00000 0.00065 0.00065 2.25193 A2 2.13016 -0.00005 0.00000 -0.00059 -0.00059 2.12957 A3 1.90175 -0.00001 0.00000 -0.00006 -0.00006 1.90168 A4 2.25128 0.00006 0.00000 0.00065 0.00065 2.25193 A5 1.90175 -0.00001 0.00000 -0.00006 -0.00006 1.90168 A6 2.13016 -0.00005 0.00000 -0.00059 -0.00059 2.12957 A7 2.27577 -0.00005 0.00000 -0.00032 -0.00032 2.27546 A8 1.86816 0.00002 0.00000 0.00008 0.00008 1.86824 A9 2.13926 0.00004 0.00000 0.00023 0.00023 2.13949 A10 2.27577 -0.00005 0.00000 -0.00032 -0.00032 2.27546 A11 1.86816 0.00002 0.00000 0.00008 0.00008 1.86824 A12 2.13926 0.00004 0.00000 0.00023 0.00023 2.13949 A13 1.88497 -0.00002 0.00000 -0.00004 -0.00004 1.88494 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14106 -0.00001 0.00000 -0.00053 -0.00053 -3.14159 D3 3.14106 0.00001 0.00000 0.00053 0.00053 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00067 0.00001 0.00000 0.00067 0.00067 0.00000 D6 3.14106 0.00001 0.00000 0.00053 0.00053 3.14159 D7 3.14141 0.00000 0.00000 0.00018 0.00018 3.14159 D8 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D9 -3.14141 0.00000 0.00000 -0.00018 -0.00018 -3.14159 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 0.00067 -0.00001 0.00000 -0.00067 -0.00067 0.00000 D12 -3.14106 -0.00001 0.00000 -0.00053 -0.00053 -3.14159 D13 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D14 -3.14140 0.00000 0.00000 -0.00020 -0.00020 -3.14159 D15 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D16 3.14140 0.00000 0.00000 0.00020 0.00020 3.14159 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001047 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-1.493781D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0796 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3431 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.489 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0796 -DE/DX = 0.0 ! ! R5 R(3,7) 1.489 -DE/DX = 0.0 ! ! R6 R(5,6) 1.2176 -DE/DX = -0.0001 ! ! R7 R(5,9) 1.4281 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.2176 -DE/DX = -0.0001 ! ! R9 R(7,9) 1.4281 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 128.9889 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 122.0491 -DE/DX = -0.0001 ! ! A3 A(3,1,5) 108.962 -DE/DX = 0.0 ! ! A4 A(1,3,4) 128.9889 -DE/DX = 0.0001 ! ! A5 A(1,3,7) 108.962 -DE/DX = 0.0 ! ! A6 A(4,3,7) 122.0491 -DE/DX = -0.0001 ! ! A7 A(1,5,6) 130.3922 -DE/DX = -0.0001 ! ! A8 A(1,5,9) 107.0374 -DE/DX = 0.0 ! ! A9 A(6,5,9) 122.5704 -DE/DX = 0.0 ! ! A10 A(3,7,8) 130.3922 -DE/DX = -0.0001 ! ! A11 A(3,7,9) 107.0374 -DE/DX = 0.0 ! ! A12 A(8,7,9) 122.5704 -DE/DX = 0.0 ! ! A13 A(5,9,7) 108.0011 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -179.9694 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 179.9694 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.0385 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 179.9694 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 179.9895 -DE/DX = 0.0 ! ! D8 D(3,1,5,9) -0.0025 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) -179.9895 -DE/DX = 0.0 ! ! D10 D(1,3,7,9) 0.0025 -DE/DX = 0.0 ! ! D11 D(4,3,7,8) 0.0385 -DE/DX = 0.0 ! ! D12 D(4,3,7,9) -179.9694 -DE/DX = 0.0 ! ! D13 D(1,5,9,7) 0.0041 -DE/DX = 0.0 ! ! D14 D(6,5,9,7) -179.9888 -DE/DX = 0.0 ! ! D15 D(3,7,9,5) -0.0041 -DE/DX = 0.0 ! ! D16 D(8,7,9,5) 179.9888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G|C4H2O3|PCUSER|21-Mar-2011|0||#N Geom=Al lCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G Freq||MalAn_OPT1||0,1 |C,-3.1373223391,0.9858529709,-0.1254675736|H,-4.0921250953,1.36823091 41,-0.4536304124|C,-2.5024489835,-0.1366976942,-0.5006123518|H,-2.8150 932112,-0.8897516869,-1.2082247559|C,-2.3029227625,1.7008624439,0.8792 814766|O,-2.5027410437,2.7463641859,1.470454675|C,-1.2106504082,-0.230 4377862,0.23386099|O,-0.3389735703,-1.0794990274,0.1918909082|O,-1.123 0929327,0.9203536773,1.0749968736||Version=IA32W-G03RevE.01|State=1-A' |HF=-379.1535455|RMSD=1.452e-010|RMSF=6.368e-005|ZeroPoint=0.0552214|T hermal=0.0604354|Dipole=-1.4110369,-0.4124736,-1.1537072|DipoleDeriv=0 .0378983,-0.1405352,-0.0090927,-0.1214623,-0.1417405,-0.1015566,0.0037 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Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 12:29:37 2011.