Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379182/Gau-20217.inp" -scrdir="/scratch/webmo-13362/379182/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20218. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=6GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=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=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- C3H7ON propionamide ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 O 6 B9 1 A8 2 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.53379 B2 1.1148 B3 1.11506 B4 1.11506 B5 1.51854 B6 1.3687 B7 1.01995 B8 1.0187 B9 1.20526 B10 1.11624 B11 1.11624 A1 110.91285 A2 111.20955 A3 111.20955 A4 113.66216 A5 117.17523 A6 121.12341 A7 114.64589 A8 123.91641 A9 109.38931 A10 109.38931 D1 119.62562 D2 -119.62562 D3 -180. D4 -180. D5 0. D6 180. D7 0. D8 59.14466 D9 -59.14466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 estimate D2E/DX2 ! ! R2 R(1,6) 1.5185 estimate D2E/DX2 ! ! R3 R(1,11) 1.1162 estimate D2E/DX2 ! ! R4 R(1,12) 1.1162 estimate D2E/DX2 ! ! R5 R(2,3) 1.1148 estimate D2E/DX2 ! ! R6 R(2,4) 1.1151 estimate D2E/DX2 ! ! R7 R(2,5) 1.1151 estimate D2E/DX2 ! ! R8 R(6,7) 1.3687 estimate D2E/DX2 ! ! R9 R(6,10) 1.2053 estimate D2E/DX2 ! ! R10 R(7,8) 1.0199 estimate D2E/DX2 ! ! R11 R(7,9) 1.0187 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.6622 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.3893 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.3893 estimate D2E/DX2 ! ! A4 A(6,1,11) 108.0515 estimate D2E/DX2 ! ! A5 A(6,1,12) 108.0515 estimate D2E/DX2 ! ! A6 A(11,1,12) 108.1482 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.9129 estimate D2E/DX2 ! ! A8 A(1,2,4) 111.2096 estimate D2E/DX2 ! ! A9 A(1,2,5) 111.2096 estimate D2E/DX2 ! ! A10 A(3,2,4) 107.5388 estimate D2E/DX2 ! ! A11 A(3,2,5) 107.5388 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.2686 estimate D2E/DX2 ! ! A13 A(1,6,7) 117.1752 estimate D2E/DX2 ! ! A14 A(1,6,10) 123.9164 estimate D2E/DX2 ! ! A15 A(7,6,10) 118.9084 estimate D2E/DX2 ! ! A16 A(6,7,8) 121.1234 estimate D2E/DX2 ! ! A17 A(6,7,9) 114.6459 estimate D2E/DX2 ! ! A18 A(8,7,9) 124.2307 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.3744 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.3744 estimate D2E/DX2 ! ! D4 D(11,1,2,3) 59.1447 estimate D2E/DX2 ! ! D5 D(11,1,2,4) 178.7703 estimate D2E/DX2 ! ! D6 D(11,1,2,5) -60.481 estimate D2E/DX2 ! ! D7 D(12,1,2,3) -59.1447 estimate D2E/DX2 ! ! D8 D(12,1,2,4) 60.481 estimate D2E/DX2 ! ! D9 D(12,1,2,5) -178.7703 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,10) 0.0 estimate D2E/DX2 ! ! D12 D(11,1,6,7) -58.3969 estimate D2E/DX2 ! ! D13 D(11,1,6,10) 121.6031 estimate D2E/DX2 ! ! D14 D(12,1,6,7) 58.3969 estimate D2E/DX2 ! ! D15 D(12,1,6,10) -121.6031 estimate D2E/DX2 ! ! D16 D(1,6,7,8) 0.0 estimate D2E/DX2 ! ! D17 D(1,6,7,9) 180.0 estimate D2E/DX2 ! ! D18 D(10,6,7,8) 180.0 estimate D2E/DX2 ! ! D19 D(10,6,7,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 58 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.533792 3 1 0 1.041363 0.000000 1.931718 4 1 0 -0.513873 0.903639 1.937200 5 1 0 -0.513873 -0.903639 1.937200 6 6 0 -1.390877 0.000000 -0.609457 7 7 0 -1.474746 0.000000 -1.975585 8 1 0 -0.635559 0.000000 -2.555290 9 1 0 -2.424937 0.000000 -2.342858 10 8 0 -2.408268 0.000000 0.036733 11 1 0 0.540019 -0.903904 -0.370574 12 1 0 0.540019 0.903904 -0.370574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533792 0.000000 3 H 2.194532 1.114801 0.000000 4 H 2.198493 1.115063 1.798708 0.000000 5 H 2.198493 1.115063 1.798708 1.807277 0.000000 6 C 1.518544 2.555006 3.517578 2.840978 2.840978 7 N 2.465322 3.806652 4.647345 4.129131 4.129131 8 H 2.633143 4.138179 4.790125 4.584085 4.584085 9 H 3.371840 4.572607 5.503384 4.773639 4.773639 10 O 2.408548 2.835655 3.935850 2.831443 2.831443 11 H 1.116238 2.176068 2.523675 3.115079 2.537028 12 H 1.116238 2.176068 2.523675 2.537028 3.115079 6 7 8 9 10 6 C 0.000000 7 N 1.368700 0.000000 8 H 2.087288 1.019947 0.000000 9 H 2.018405 1.018702 1.801943 0.000000 10 O 1.205257 2.218307 3.140235 2.379649 0.000000 11 H 2.145336 2.729904 2.640456 3.673950 3.110520 12 H 2.145336 2.729904 2.640456 3.673950 3.110520 11 12 11 H 0.000000 12 H 1.807807 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 Full point group CS NOp 2 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 0.588376 -0.828937 0.000000 2 6 0 -0.468217 -1.940750 0.000000 3 1 0 0.012523 -2.946568 0.000000 4 1 0 -1.118611 -1.879177 0.903639 5 1 0 -1.118611 -1.879177 -0.903639 6 6 0 0.000000 0.570988 0.000000 7 7 0 0.880299 1.619040 0.000000 8 1 0 1.887953 1.461160 0.000000 9 1 0 0.444532 2.539833 0.000000 10 8 0 -1.182630 0.803436 0.000000 11 1 0 1.235104 -0.932322 -0.903904 12 1 0 1.235104 -0.932322 0.903904 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1806456 3.6988930 2.8125768 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.2173444878 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 89 RedAO= T EigKep= 5.12D-03 NBF= 65 24 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 65 24 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (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'. Keep R1 ints in memory in symmetry-blocked form, NReq=12283227. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.523086877 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (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 -- -19.10318 -14.35010 -10.27944 -10.19995 -10.18111 Alpha occ. eigenvalues -- -1.03367 -0.89202 -0.76885 -0.64745 -0.56189 Alpha occ. eigenvalues -- -0.53207 -0.47208 -0.46223 -0.40629 -0.38538 Alpha occ. eigenvalues -- -0.37207 -0.35460 -0.34233 -0.25947 -0.24367 Alpha virt. eigenvalues -- 0.03852 0.07193 0.10069 0.13248 0.15266 Alpha virt. eigenvalues -- 0.15812 0.16728 0.19777 0.22664 0.25573 Alpha virt. eigenvalues -- 0.34258 0.35558 0.51558 0.54118 0.56202 Alpha virt. eigenvalues -- 0.59030 0.59965 0.65100 0.66438 0.71266 Alpha virt. eigenvalues -- 0.71819 0.78026 0.78996 0.80100 0.85253 Alpha virt. eigenvalues -- 0.86908 0.87965 0.88558 0.89681 0.91388 Alpha virt. eigenvalues -- 0.93814 0.95469 1.06831 1.10411 1.15621 Alpha virt. eigenvalues -- 1.33412 1.36411 1.38627 1.42218 1.55002 Alpha virt. eigenvalues -- 1.60363 1.64802 1.77631 1.79386 1.80387 Alpha virt. eigenvalues -- 1.85285 1.89217 1.92930 1.98693 2.01400 Alpha virt. eigenvalues -- 2.09256 2.13992 2.19704 2.26952 2.29143 Alpha virt. eigenvalues -- 2.30988 2.40746 2.44267 2.53788 2.65130 Alpha virt. eigenvalues -- 2.65433 2.86400 3.00789 3.09481 3.80526 Alpha virt. eigenvalues -- 4.02854 4.15106 4.35204 4.50684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.331725 0.349505 -0.029742 -0.034960 -0.034960 0.297512 2 C 0.349505 5.033276 0.361603 0.381588 0.381588 -0.029077 3 H -0.029742 0.361603 0.595982 -0.031161 -0.031161 0.004650 4 H -0.034960 0.381588 -0.031161 0.548649 -0.025408 -0.003304 5 H -0.034960 0.381588 -0.031161 -0.025408 0.548649 -0.003304 6 C 0.297512 -0.029077 0.004650 -0.003304 -0.003304 4.277408 7 N -0.137235 0.004618 -0.000048 0.000156 0.000156 0.287213 8 H 0.006362 -0.000206 -0.000015 -0.000002 -0.000002 -0.016397 9 H 0.008809 -0.000211 0.000002 -0.000004 -0.000004 -0.002719 10 O -0.099804 0.007955 0.000454 0.003072 0.003072 0.644863 11 H 0.351550 -0.033138 -0.002602 0.004494 -0.003398 -0.025649 12 H 0.351550 -0.033138 -0.002602 -0.003398 0.004494 -0.025649 7 8 9 10 11 12 1 C -0.137235 0.006362 0.008809 -0.099804 0.351550 0.351550 2 C 0.004618 -0.000206 -0.000211 0.007955 -0.033138 -0.033138 3 H -0.000048 -0.000015 0.000002 0.000454 -0.002602 -0.002602 4 H 0.000156 -0.000002 -0.000004 0.003072 0.004494 -0.003398 5 H 0.000156 -0.000002 -0.000004 0.003072 -0.003398 0.004494 6 C 0.287213 -0.016397 -0.002719 0.644863 -0.025649 -0.025649 7 N 7.129489 0.291662 0.278974 -0.108732 0.002154 0.002154 8 H 0.291662 0.401430 -0.016678 0.004238 0.000652 0.000652 9 H 0.278974 -0.016678 0.379302 0.011199 -0.000238 -0.000238 10 O -0.108732 0.004238 0.011199 8.024998 0.001172 0.001172 11 H 0.002154 0.000652 -0.000238 0.001172 0.580220 -0.029784 12 H 0.002154 0.000652 -0.000238 0.001172 -0.029784 0.580220 Mulliken charges: 1 1 C -0.360313 2 C -0.424364 3 H 0.134640 4 H 0.160277 5 H 0.160277 6 C 0.594455 7 N -0.750560 8 H 0.328307 9 H 0.341807 10 O -0.493660 11 H 0.154568 12 H 0.154568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051177 2 C 0.030829 6 C 0.594455 7 N -0.080446 10 O -0.493660 Electronic spatial extent (au): = 461.8796 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4427 Y= 0.1135 Z= 0.0000 Tot= 3.4446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1922 YY= -26.7043 ZZ= -30.9171 XY= 3.4394 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5877 YY= 2.9002 ZZ= -1.3126 XY= 3.4394 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.9241 YYY= 21.7034 ZZZ= 0.0000 XYY= 3.8019 XXY= 3.4273 XXZ= 0.0000 XZZ= -1.5994 YZZ= 0.3392 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.3821 YYYY= -346.2147 ZZZZ= -42.4791 XXXY= -11.5689 XXXZ= 0.0000 YYYX= -19.5649 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -88.8431 XXZZ= -32.0526 YYZZ= -75.4661 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.7092 N-N= 1.782173444878D+02 E-N=-9.359258355631D+02 KE= 2.461292325742D+02 Symmetry A' KE= 2.351914609895D+02 Symmetry A" KE= 1.093777158472D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014222090 0.000000000 -0.001136527 2 6 -0.001444992 0.000000000 0.011246205 3 1 -0.010510265 0.000000000 -0.005979089 4 1 0.004399574 -0.011745602 -0.004853981 5 1 0.004399574 0.011745602 -0.004853981 6 6 0.007679083 0.000000000 -0.014429320 7 7 0.012541047 0.000000000 -0.002497901 8 1 -0.012939698 0.000000000 -0.000781879 9 1 0.010769617 0.000000000 -0.004228879 10 8 -0.023819958 0.000000000 0.025152373 11 1 -0.002648036 0.010839903 0.001181489 12 1 -0.002648036 -0.010839903 0.001181489 ------------------------------------------------------------------- Cartesian Forces: Max 0.025152373 RMS 0.009165992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033591908 RMS 0.007563586 Search for a local minimum. Step number 1 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00319 0.00521 0.01115 0.02106 0.02106 Eigenvalues --- 0.03997 0.05350 0.05435 0.05507 0.09490 Eigenvalues --- 0.12902 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22024 0.25000 0.25000 0.29076 Eigenvalues --- 0.30507 0.31948 0.31948 0.32070 0.32070 Eigenvalues --- 0.32097 0.44346 0.44546 0.51227 1.02225 RFO step: Lambda=-6.93926564D-03 EMin= 3.18942023D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03235723 RMS(Int)= 0.00056809 Iteration 2 RMS(Cart)= 0.00072560 RMS(Int)= 0.00002829 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002829 ClnCor: largest displacement from symmetrization is 7.59D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89845 -0.00444 0.00000 -0.01491 -0.01491 2.88353 R2 2.86963 0.00399 0.00000 0.01280 0.01280 2.88243 R3 2.10938 -0.01045 0.00000 -0.03202 -0.03202 2.07737 R4 2.10938 -0.01045 0.00000 -0.03202 -0.03202 2.07737 R5 2.10667 -0.01195 0.00000 -0.03645 -0.03645 2.07022 R6 2.10716 -0.01330 0.00000 -0.04060 -0.04060 2.06656 R7 2.10716 -0.01330 0.00000 -0.04060 -0.04060 2.06656 R8 2.58647 0.00686 0.00000 0.01321 0.01321 2.59968 R9 2.27761 0.03359 0.00000 0.03264 0.03264 2.31025 R10 1.92742 -0.01020 0.00000 -0.02265 -0.02265 1.90477 R11 1.92507 -0.00852 0.00000 -0.01884 -0.01884 1.90623 A1 1.98378 -0.00590 0.00000 -0.02050 -0.02040 1.96338 A2 1.90920 0.00278 0.00000 0.01723 0.01727 1.92648 A3 1.90920 0.00278 0.00000 0.01723 0.01727 1.92648 A4 1.88585 0.00185 0.00000 0.00951 0.00960 1.89545 A5 1.88585 0.00185 0.00000 0.00951 0.00960 1.89545 A6 1.88754 -0.00336 0.00000 -0.03461 -0.03464 1.85290 A7 1.93579 -0.00221 0.00000 -0.00920 -0.00919 1.92660 A8 1.94097 0.00014 0.00000 -0.00119 -0.00120 1.93977 A9 1.94097 0.00014 0.00000 -0.00119 -0.00120 1.93977 A10 1.87691 0.00157 0.00000 0.01321 0.01322 1.89013 A11 1.87691 0.00157 0.00000 0.01321 0.01322 1.89013 A12 1.88964 -0.00109 0.00000 -0.01407 -0.01410 1.87554 A13 2.04509 -0.01200 0.00000 -0.04669 -0.04669 1.99840 A14 2.16275 -0.00364 0.00000 -0.01415 -0.01415 2.14860 A15 2.07534 0.01563 0.00000 0.06084 0.06084 2.13618 A16 2.11400 0.00525 0.00000 0.03146 0.03146 2.14547 A17 2.00095 0.00491 0.00000 0.02941 0.02941 2.03035 A18 2.16823 -0.01016 0.00000 -0.06087 -0.06087 2.10737 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05373 0.00060 0.00000 0.00975 0.00974 -1.04399 D3 1.05373 -0.00060 0.00000 -0.00975 -0.00974 1.04399 D4 1.03227 -0.00040 0.00000 -0.01084 -0.01080 1.02146 D5 3.12013 0.00019 0.00000 -0.00108 -0.00106 3.11907 D6 -1.05559 -0.00100 0.00000 -0.02059 -0.02055 -1.07614 D7 -1.03227 0.00040 0.00000 0.01084 0.01080 -1.02146 D8 1.05559 0.00100 0.00000 0.02059 0.02055 1.07614 D9 -3.12013 -0.00019 0.00000 0.00108 0.00106 -3.11907 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.01922 0.00100 0.00000 0.01534 0.01534 -1.00388 D13 2.12237 0.00100 0.00000 0.01534 0.01534 2.13772 D14 1.01922 -0.00100 0.00000 -0.01534 -0.01534 1.00388 D15 -2.12237 -0.00100 0.00000 -0.01534 -0.01534 -2.13772 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.033592 0.000450 NO RMS Force 0.007564 0.000300 NO Maximum Displacement 0.130148 0.001800 NO RMS Displacement 0.032555 0.001200 NO Predicted change in Energy=-3.559762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002156 0.000000 -0.000802 2 6 0 -0.002630 0.000000 1.525098 3 1 0 1.024146 0.000000 1.907035 4 1 0 -0.515573 0.881688 1.919346 5 1 0 -0.515573 -0.881688 1.919346 6 6 0 -1.411250 0.000000 -0.584790 7 7 0 -1.458996 0.000000 -1.959653 8 1 0 -0.632466 0.000000 -2.536572 9 1 0 -2.378057 0.000000 -2.375431 10 8 0 -2.420177 0.000000 0.105604 11 1 0 0.536000 -0.878878 -0.383439 12 1 0 0.536000 0.878878 -0.383439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525900 0.000000 3 H 2.166366 1.095511 0.000000 4 H 2.174383 1.093579 1.774333 0.000000 5 H 2.174383 1.093579 1.774333 1.763376 0.000000 6 C 1.525316 2.536895 3.484300 2.801841 2.801841 7 N 2.441204 3.776836 4.595353 4.088283 4.088283 8 H 2.612933 4.110213 4.742363 4.543814 4.543814 9 H 3.359132 4.566922 5.469415 4.763542 4.763542 10 O 2.420361 2.803479 3.886967 2.773905 2.773905 11 H 1.099295 2.169116 2.501397 3.083540 2.531528 12 H 1.099295 2.169116 2.501397 2.531528 3.083540 6 7 8 9 10 6 C 0.000000 7 N 1.375692 0.000000 8 H 2.101418 1.007962 0.000000 9 H 2.034972 1.008734 1.753013 0.000000 10 O 1.222529 2.277972 3.190142 2.481393 0.000000 11 H 2.145868 2.690146 2.602637 3.637607 3.122590 12 H 2.145868 2.690146 2.602637 3.637607 3.122590 11 12 11 H 0.000000 12 H 1.757756 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 Full point group CS NOp 2 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 0.574315 -0.835759 0.000000 2 6 0 -0.511946 -1.907398 0.000000 3 1 0 -0.062425 -2.906436 0.000000 4 1 0 -1.152870 -1.819323 0.881688 5 1 0 -1.152870 -1.819323 -0.881688 6 6 0 0.000000 0.577305 0.000000 7 7 0 0.944897 1.577154 0.000000 8 1 0 1.936124 1.394240 0.000000 9 1 0 0.595132 2.523308 0.000000 10 8 0 -1.200120 0.810305 0.000000 11 1 0 1.224689 -0.949935 -0.878878 12 1 0 1.224689 -0.949935 0.878878 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8147540 3.7820681 2.8254127 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.2504974608 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 89 RedAO= T EigKep= 5.17D-03 NBF= 65 24 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 65 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/379182/Gau-20218.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.000000 0.000000 0.012925 Ang= 1.48 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12283227. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.526523820 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001569346 0.000000000 0.001592947 2 6 0.001481889 0.000000000 0.001558122 3 1 0.000047920 0.000000000 -0.000013608 4 1 -0.000475724 -0.000117258 -0.000308937 5 1 -0.000475724 0.000117258 -0.000308937 6 6 0.001367222 0.000000000 -0.003292167 7 7 -0.003383431 0.000000000 0.009929730 8 1 -0.001120345 0.000000000 -0.001096921 9 1 0.000683683 0.000000000 -0.004292241 10 8 0.000169149 0.000000000 -0.002748151 11 1 0.000068007 0.000344230 -0.000509919 12 1 0.000068007 -0.000344230 -0.000509919 ------------------------------------------------------------------- Cartesian Forces: Max 0.009929730 RMS 0.002126217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004400955 RMS 0.001325383 Search for a local minimum. Step number 2 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.44D-03 DEPred=-3.56D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8425D-01 Trust test= 9.65D-01 RLast= 1.61D-01 DXMaxT set to 4.84D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00521 0.01149 0.02106 0.02106 Eigenvalues --- 0.04021 0.05265 0.05464 0.05534 0.09349 Eigenvalues --- 0.12833 0.14300 0.16000 0.16000 0.16000 Eigenvalues --- 0.16210 0.21984 0.24964 0.26976 0.29210 Eigenvalues --- 0.29946 0.31948 0.31981 0.32070 0.32089 Eigenvalues --- 0.33188 0.44241 0.44852 0.52722 1.03903 RFO step: Lambda=-3.65610347D-04 EMin= 3.18942023D-03 Quartic linear search produced a step of -0.00730. Iteration 1 RMS(Cart)= 0.00735577 RMS(Int)= 0.00008259 Iteration 2 RMS(Cart)= 0.00007986 RMS(Int)= 0.00000746 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000746 ClnCor: largest displacement from symmetrization is 3.46D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88353 0.00093 0.00011 0.00230 0.00241 2.88595 R2 2.88243 0.00268 -0.00009 0.00944 0.00935 2.89178 R3 2.07737 -0.00006 0.00023 -0.00207 -0.00183 2.07553 R4 2.07737 -0.00006 0.00023 -0.00207 -0.00183 2.07553 R5 2.07022 0.00004 0.00027 -0.00201 -0.00174 2.06847 R6 2.06656 0.00002 0.00030 -0.00231 -0.00201 2.06455 R7 2.06656 0.00002 0.00030 -0.00231 -0.00201 2.06455 R8 2.59968 -0.00440 -0.00010 -0.00775 -0.00785 2.59183 R9 2.31025 -0.00169 -0.00024 0.00026 0.00002 2.31027 R10 1.90477 -0.00029 0.00017 -0.00196 -0.00180 1.90297 R11 1.90623 0.00114 0.00014 0.00145 0.00159 1.90782 A1 1.96338 0.00051 0.00015 0.00226 0.00240 1.96578 A2 1.92648 0.00021 -0.00013 0.00402 0.00390 1.93037 A3 1.92648 0.00021 -0.00013 0.00402 0.00390 1.93037 A4 1.89545 -0.00036 -0.00007 -0.00178 -0.00187 1.89358 A5 1.89545 -0.00036 -0.00007 -0.00178 -0.00187 1.89358 A6 1.85290 -0.00028 0.00025 -0.00746 -0.00722 1.84568 A7 1.92660 0.00027 0.00007 0.00309 0.00316 1.92976 A8 1.93977 -0.00048 0.00001 -0.00402 -0.00403 1.93574 A9 1.93977 -0.00048 0.00001 -0.00402 -0.00403 1.93574 A10 1.89013 0.00031 -0.00010 0.00451 0.00442 1.89455 A11 1.89013 0.00031 -0.00010 0.00451 0.00442 1.89455 A12 1.87554 0.00011 0.00010 -0.00382 -0.00374 1.87179 A13 1.99840 0.00181 0.00034 0.00447 0.00481 2.00321 A14 2.14860 0.00161 0.00010 0.00554 0.00564 2.15424 A15 2.13618 -0.00342 -0.00044 -0.01001 -0.01045 2.12573 A16 2.14547 -0.00071 -0.00023 -0.00258 -0.00281 2.14266 A17 2.03035 0.00436 -0.00021 0.02868 0.02847 2.05882 A18 2.10737 -0.00364 0.00044 -0.02610 -0.02566 2.08171 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04399 0.00025 -0.00007 0.00508 0.00500 -1.03899 D3 1.04399 -0.00025 0.00007 -0.00508 -0.00500 1.03899 D4 1.02146 -0.00004 0.00008 -0.00214 -0.00206 1.01940 D5 3.11907 0.00021 0.00001 0.00295 0.00294 3.12201 D6 -1.07614 -0.00029 0.00015 -0.00722 -0.00706 -1.08320 D7 -1.02146 0.00004 -0.00008 0.00214 0.00206 -1.01940 D8 1.07614 0.00029 -0.00015 0.00722 0.00706 1.08320 D9 -3.11907 -0.00021 -0.00001 -0.00295 -0.00294 -3.12201 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.00388 0.00036 -0.00011 0.00535 0.00523 -0.99865 D13 2.13772 0.00036 -0.00011 0.00535 0.00523 2.14294 D14 1.00388 -0.00036 0.00011 -0.00535 -0.00523 0.99865 D15 -2.13772 -0.00036 0.00011 -0.00535 -0.00523 -2.14294 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004401 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.033348 0.001800 NO RMS Displacement 0.007341 0.001200 NO Predicted change in Energy=-1.834029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000584 0.000000 0.002588 2 6 0 0.002780 0.000000 1.529763 3 1 0 1.028153 0.000000 1.912824 4 1 0 -0.514179 0.879617 1.920422 5 1 0 -0.514179 -0.879617 1.920422 6 6 0 -1.412699 0.000000 -0.584214 7 7 0 -1.465997 0.000000 -1.954717 8 1 0 -0.641024 0.000000 -2.532203 9 1 0 -2.375435 0.000000 -2.393078 10 8 0 -2.425960 0.000000 0.099822 11 1 0 0.538612 -0.875716 -0.384663 12 1 0 0.538612 0.875716 -0.384663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527177 0.000000 3 H 2.169078 1.094589 0.000000 4 H 2.171818 1.092514 1.775548 0.000000 5 H 2.171818 1.092514 1.775548 1.759235 0.000000 6 C 1.530263 2.544106 3.491841 2.802546 2.802546 7 N 2.445793 3.781390 4.602027 4.086121 4.086121 8 H 2.614733 4.112670 4.748097 4.540450 4.540450 9 H 3.374120 4.587438 5.488643 4.779569 4.779569 10 O 2.428492 2.818423 3.901009 2.782664 2.782664 11 H 1.098324 2.172331 2.506985 3.082690 2.534127 12 H 1.098324 2.172331 2.506985 2.534127 3.082690 6 7 8 9 10 6 C 0.000000 7 N 1.371539 0.000000 8 H 2.095267 1.007011 0.000000 9 H 2.049110 1.009573 1.739982 0.000000 10 O 1.222540 2.267743 3.180182 2.493412 0.000000 11 H 2.148095 2.692657 2.601990 3.645858 3.128944 12 H 2.148095 2.692657 2.601990 3.645858 3.128944 11 12 11 H 0.000000 12 H 1.751432 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 Full point group CS NOp 2 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 0.575272 -0.840388 0.000000 2 6 0 -0.510007 -1.914836 0.000000 3 1 0 -0.062259 -2.913659 0.000000 4 1 0 -1.151199 -1.821389 0.879617 5 1 0 -1.151199 -1.821389 -0.879617 6 6 0 0.000000 0.577627 0.000000 7 7 0 0.937881 1.578376 0.000000 8 1 0 1.928420 1.396981 0.000000 9 1 0 0.610937 2.533543 0.000000 10 8 0 -1.198644 0.818164 0.000000 11 1 0 1.228842 -0.951223 -0.875716 12 1 0 1.228842 -0.951223 0.875716 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8336900 3.7643176 2.8164686 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.1437109841 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 89 RedAO= T EigKep= 5.14D-03 NBF= 65 24 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 65 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/379182/Gau-20218.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000155 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12283227. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.526719773 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260219 0.000000000 0.000290603 2 6 0.000119132 0.000000000 -0.000476632 3 1 0.000395479 0.000000000 0.000060080 4 1 -0.000389677 0.000653473 0.000178834 5 1 -0.000389677 -0.000653473 0.000178834 6 6 -0.001030070 0.000000000 -0.001029365 7 7 -0.000551656 0.000000000 0.003247029 8 1 0.000639375 0.000000000 -0.001116267 9 1 0.000210739 0.000000000 -0.000813139 10 8 0.001077078 0.000000000 -0.000006361 11 1 0.000089748 -0.000582676 -0.000256808 12 1 0.000089748 0.000582676 -0.000256808 ------------------------------------------------------------------- Cartesian Forces: Max 0.003247029 RMS 0.000728222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001323826 RMS 0.000434303 Search for a local minimum. Step number 3 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.96D-04 DEPred=-1.83D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 8.1440D-01 1.4371D-01 Trust test= 1.07D+00 RLast= 4.79D-02 DXMaxT set to 4.84D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00521 0.01141 0.02106 0.02106 Eigenvalues --- 0.03988 0.05357 0.05499 0.05516 0.09104 Eigenvalues --- 0.11594 0.12858 0.16000 0.16000 0.16007 Eigenvalues --- 0.16222 0.21984 0.25028 0.28254 0.29369 Eigenvalues --- 0.31936 0.31948 0.32011 0.32070 0.32732 Eigenvalues --- 0.34210 0.44805 0.45588 0.50529 1.03840 RFO step: Lambda=-3.30111596D-05 EMin= 3.18942023D-03 Quartic linear search produced a step of 0.07653. Iteration 1 RMS(Cart)= 0.00288206 RMS(Int)= 0.00000768 Iteration 2 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 ClnCor: largest displacement from symmetrization is 1.89D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88595 -0.00005 0.00018 -0.00030 -0.00012 2.88583 R2 2.89178 -0.00044 0.00072 -0.00134 -0.00062 2.89116 R3 2.07553 0.00060 -0.00014 0.00172 0.00158 2.07712 R4 2.07553 0.00060 -0.00014 0.00172 0.00158 2.07712 R5 2.06847 0.00039 -0.00013 0.00098 0.00085 2.06932 R6 2.06455 0.00078 -0.00015 0.00224 0.00208 2.06664 R7 2.06455 0.00078 -0.00015 0.00224 0.00208 2.06664 R8 2.59183 -0.00132 -0.00060 -0.00273 -0.00333 2.58850 R9 2.31027 -0.00090 0.00000 -0.00067 -0.00067 2.30960 R10 1.90297 0.00117 -0.00014 0.00262 0.00248 1.90545 R11 1.90782 0.00016 0.00012 0.00024 0.00037 1.90818 A1 1.96578 -0.00043 0.00018 -0.00293 -0.00275 1.96303 A2 1.93037 0.00018 0.00030 0.00152 0.00182 1.93219 A3 1.93037 0.00018 0.00030 0.00152 0.00182 1.93219 A4 1.89358 0.00002 -0.00014 -0.00098 -0.00112 1.89247 A5 1.89358 0.00002 -0.00014 -0.00098 -0.00112 1.89247 A6 1.84568 0.00003 -0.00055 0.00208 0.00152 1.84720 A7 1.92976 -0.00006 0.00024 -0.00038 -0.00014 1.92962 A8 1.93574 -0.00011 -0.00031 -0.00084 -0.00115 1.93459 A9 1.93574 -0.00011 -0.00031 -0.00084 -0.00115 1.93459 A10 1.89455 0.00010 0.00034 0.00086 0.00120 1.89574 A11 1.89455 0.00010 0.00034 0.00086 0.00120 1.89574 A12 1.87179 0.00011 -0.00029 0.00043 0.00014 1.87193 A13 2.00321 -0.00035 0.00037 -0.00186 -0.00149 2.00172 A14 2.15424 -0.00051 0.00043 -0.00225 -0.00182 2.15242 A15 2.12573 0.00086 -0.00080 0.00411 0.00331 2.12905 A16 2.14266 0.00016 -0.00021 0.00134 0.00113 2.14379 A17 2.05882 0.00071 0.00218 0.00525 0.00743 2.06625 A18 2.08171 -0.00087 -0.00196 -0.00659 -0.00856 2.07315 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03899 0.00001 0.00038 0.00028 0.00066 -1.03833 D3 1.03899 -0.00001 -0.00038 -0.00028 -0.00066 1.03833 D4 1.01940 0.00013 -0.00016 0.00221 0.00205 1.02146 D5 3.12201 0.00014 0.00023 0.00248 0.00271 3.12472 D6 -1.08320 0.00013 -0.00054 0.00193 0.00139 -1.08180 D7 -1.01940 -0.00013 0.00016 -0.00221 -0.00205 -1.02146 D8 1.08320 -0.00013 0.00054 -0.00193 -0.00139 1.08180 D9 -3.12201 -0.00014 -0.00023 -0.00248 -0.00271 -3.12472 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.99865 -0.00003 0.00040 -0.00071 -0.00031 -0.99896 D13 2.14294 -0.00003 0.00040 -0.00071 -0.00031 2.14263 D14 0.99865 0.00003 -0.00040 0.00071 0.00031 0.99896 D15 -2.14294 0.00003 -0.00040 0.00071 0.00031 -2.14263 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001324 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.010248 0.001800 NO RMS Displacement 0.002883 0.001200 NO Predicted change in Energy=-1.749997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001476 0.000000 0.001874 2 6 0 0.002218 0.000000 1.528987 3 1 0 1.027700 0.000000 1.913037 4 1 0 -0.516440 0.880549 1.918376 5 1 0 -0.516440 -0.880549 1.918376 6 6 0 -1.412557 0.000000 -0.582257 7 7 0 -1.466209 0.000000 -1.950982 8 1 0 -0.640993 0.000000 -2.530408 9 1 0 -2.372676 0.000000 -2.395893 10 8 0 -2.423041 0.000000 0.105245 11 1 0 0.538115 -0.876888 -0.387026 12 1 0 0.538115 0.876888 -0.387026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527113 0.000000 3 H 2.169257 1.095037 0.000000 4 H 2.171769 1.093616 1.777572 0.000000 5 H 2.171769 1.093616 1.777572 1.761098 0.000000 6 C 1.529934 2.541445 3.490178 2.798492 2.798492 7 N 2.442897 3.777098 4.598937 4.080363 4.080363 8 H 2.612512 4.110038 4.746445 4.536801 4.536801 9 H 3.374298 4.587463 5.489029 4.778483 4.778483 10 O 2.426719 2.812281 3.895603 2.774516 2.774516 11 H 1.099162 2.174218 2.509764 3.084728 2.535148 12 H 1.099162 2.174218 2.509764 2.535148 3.084728 6 7 8 9 10 6 C 0.000000 7 N 1.369776 0.000000 8 H 2.095376 1.008323 0.000000 9 H 2.052098 1.009767 1.736900 0.000000 10 O 1.222186 2.267950 3.181566 2.501645 0.000000 11 H 2.147595 2.689276 2.598714 3.643787 3.127252 12 H 2.147595 2.689276 2.598714 3.643787 3.127252 11 12 11 H 0.000000 12 H 1.753777 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 Full point group CS NOp 2 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 0.576338 -0.839591 0.000000 2 6 0 -0.510948 -1.911917 0.000000 3 1 0 -0.064789 -2.911941 0.000000 4 1 0 -1.152339 -1.815752 0.880549 5 1 0 -1.152339 -1.815752 -0.880549 6 6 0 0.000000 0.577636 0.000000 7 7 0 0.937327 1.576487 0.000000 8 1 0 1.929243 1.395329 0.000000 9 1 0 0.618051 2.534449 0.000000 10 8 0 -1.198932 0.814913 0.000000 11 1 0 1.230000 -0.948907 -0.876888 12 1 0 1.230000 -0.948907 0.876888 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8303980 3.7736817 2.8216709 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.2207466519 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 89 RedAO= T EigKep= 5.12D-03 NBF= 65 24 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 65 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/379182/Gau-20218.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000109 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=12283227. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.526737458 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015563 0.000000000 -0.000007505 2 6 -0.000008872 0.000000000 -0.000119304 3 1 0.000054714 0.000000000 0.000081991 4 1 0.000032724 0.000025059 0.000017552 5 1 0.000032724 -0.000025059 0.000017552 6 6 -0.000424101 0.000000000 -0.000093577 7 7 -0.000007676 0.000000000 0.000133606 8 1 0.000054550 0.000000000 -0.000031610 9 1 -0.000032538 0.000000000 -0.000035186 10 8 0.000241872 0.000000000 -0.000074900 11 1 0.000020520 -0.000077559 0.000055691 12 1 0.000020520 0.000077559 0.000055691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424101 RMS 0.000094916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243730 RMS 0.000061192 Search for a local minimum. Step number 4 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.77D-05 DEPred=-1.75D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 8.1440D-01 4.5661D-02 Trust test= 1.01D+00 RLast= 1.52D-02 DXMaxT set to 4.84D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00319 0.00521 0.01143 0.02106 0.02106 Eigenvalues --- 0.04006 0.05344 0.05519 0.05527 0.09489 Eigenvalues --- 0.11030 0.12840 0.16000 0.16002 0.16052 Eigenvalues --- 0.16235 0.22222 0.25005 0.28117 0.29349 Eigenvalues --- 0.31943 0.31948 0.32013 0.32070 0.32736 Eigenvalues --- 0.34365 0.44650 0.45319 0.50377 1.02927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.17582094D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01904 -0.01904 Iteration 1 RMS(Cart)= 0.00043319 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.37D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88583 0.00000 0.00000 0.00001 0.00000 2.88583 R2 2.89116 0.00019 -0.00001 0.00063 0.00062 2.89178 R3 2.07712 0.00005 0.00003 0.00015 0.00018 2.07729 R4 2.07712 0.00005 0.00003 0.00015 0.00018 2.07729 R5 2.06932 0.00008 0.00002 0.00023 0.00024 2.06956 R6 2.06664 0.00001 0.00004 0.00002 0.00006 2.06669 R7 2.06664 0.00001 0.00004 0.00002 0.00006 2.06669 R8 2.58850 -0.00006 -0.00006 -0.00011 -0.00017 2.58833 R9 2.30960 -0.00024 -0.00001 -0.00023 -0.00024 2.30935 R10 1.90545 0.00007 0.00005 0.00013 0.00018 1.90563 R11 1.90818 0.00004 0.00001 0.00009 0.00010 1.90828 A1 1.96303 0.00011 -0.00005 0.00049 0.00044 1.96347 A2 1.93219 -0.00008 0.00003 -0.00068 -0.00064 1.93155 A3 1.93219 -0.00008 0.00003 -0.00068 -0.00064 1.93155 A4 1.89247 0.00000 -0.00002 0.00020 0.00018 1.89265 A5 1.89247 0.00000 -0.00002 0.00020 0.00018 1.89265 A6 1.84720 0.00006 0.00003 0.00049 0.00052 1.84772 A7 1.92962 0.00007 0.00000 0.00040 0.00040 1.93002 A8 1.93459 0.00001 -0.00002 0.00008 0.00006 1.93465 A9 1.93459 0.00001 -0.00002 0.00008 0.00006 1.93465 A10 1.89574 -0.00005 0.00002 -0.00038 -0.00036 1.89539 A11 1.89574 -0.00005 0.00002 -0.00038 -0.00036 1.89539 A12 1.87193 0.00001 0.00000 0.00017 0.00017 1.87210 A13 2.00172 -0.00003 -0.00003 -0.00011 -0.00013 2.00159 A14 2.15242 -0.00007 -0.00003 -0.00027 -0.00031 2.15211 A15 2.12905 0.00009 0.00006 0.00038 0.00044 2.12949 A16 2.14379 -0.00002 0.00002 -0.00015 -0.00013 2.14366 A17 2.06625 0.00003 0.00014 0.00021 0.00035 2.06660 A18 2.07315 -0.00001 -0.00016 -0.00006 -0.00022 2.07293 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03833 -0.00001 0.00001 -0.00016 -0.00015 -1.03848 D3 1.03833 0.00001 -0.00001 0.00016 0.00015 1.03848 D4 1.02146 -0.00001 0.00004 -0.00012 -0.00008 1.02138 D5 3.12472 -0.00002 0.00005 -0.00028 -0.00022 3.12449 D6 -1.08180 -0.00001 0.00003 0.00004 0.00007 -1.08174 D7 -1.02146 0.00001 -0.00004 0.00012 0.00008 -1.02138 D8 1.08180 0.00001 -0.00003 -0.00004 -0.00007 1.08174 D9 -3.12472 0.00002 -0.00005 0.00028 0.00022 -3.12449 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.99896 -0.00003 -0.00001 -0.00039 -0.00040 -0.99936 D13 2.14263 -0.00003 -0.00001 -0.00039 -0.00040 2.14223 D14 0.99896 0.00003 0.00001 0.00039 0.00040 0.99936 D15 -2.14263 0.00003 0.00001 0.00039 0.00040 -2.14223 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.001456 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-3.232841D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5271 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5299 -DE/DX = 0.0002 ! ! R3 R(1,11) 1.0992 -DE/DX = 0.0001 ! ! R4 R(1,12) 1.0992 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.095 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.0936 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0936 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3698 -DE/DX = -0.0001 ! ! R9 R(6,10) 1.2222 -DE/DX = -0.0002 ! ! R10 R(7,8) 1.0083 -DE/DX = 0.0001 ! ! R11 R(7,9) 1.0098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.4732 -DE/DX = 0.0001 ! ! A2 A(2,1,11) 110.7063 -DE/DX = -0.0001 ! ! A3 A(2,1,12) 110.7063 -DE/DX = -0.0001 ! ! A4 A(6,1,11) 108.4304 -DE/DX = 0.0 ! ! A5 A(6,1,12) 108.4304 -DE/DX = 0.0 ! ! A6 A(11,1,12) 105.837 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 110.5591 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 110.844 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.844 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.6182 -DE/DX = -0.0001 ! ! A11 A(3,2,5) 108.6182 -DE/DX = -0.0001 ! ! A12 A(4,2,5) 107.2537 -DE/DX = 0.0 ! ! A13 A(1,6,7) 114.6901 -DE/DX = 0.0 ! ! A14 A(1,6,10) 123.3245 -DE/DX = -0.0001 ! ! A15 A(7,6,10) 121.9854 -DE/DX = 0.0001 ! ! A16 A(6,7,8) 122.8299 -DE/DX = 0.0 ! ! A17 A(6,7,9) 118.3874 -DE/DX = 0.0 ! ! A18 A(8,7,9) 118.7827 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.492 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.492 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 58.5252 -DE/DX = 0.0 ! ! D5 D(11,1,2,4) 179.0332 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) -61.9828 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -58.5252 -DE/DX = 0.0 ! ! D8 D(12,1,2,4) 61.9828 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) -179.0332 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 0.0 -DE/DX = 0.0 ! ! D12 D(11,1,6,7) -57.2364 -DE/DX = 0.0 ! ! D13 D(11,1,6,10) 122.7636 -DE/DX = 0.0 ! ! D14 D(12,1,6,7) 57.2364 -DE/DX = 0.0 ! ! D15 D(12,1,6,10) -122.7636 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) 0.0 -DE/DX = 0.0 ! ! D17 D(1,6,7,9) 180.0 -DE/DX = 0.0 ! ! D18 D(10,6,7,8) 180.0 -DE/DX = 0.0 ! ! D19 D(10,6,7,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001476 0.000000 0.001874 2 6 0 0.002218 0.000000 1.528987 3 1 0 1.027700 0.000000 1.913037 4 1 0 -0.516440 0.880549 1.918376 5 1 0 -0.516440 -0.880549 1.918376 6 6 0 -1.412557 0.000000 -0.582257 7 7 0 -1.466209 0.000000 -1.950982 8 1 0 -0.640993 0.000000 -2.530408 9 1 0 -2.372676 0.000000 -2.395893 10 8 0 -2.423041 0.000000 0.105245 11 1 0 0.538115 -0.876888 -0.387026 12 1 0 0.538115 0.876888 -0.387026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527113 0.000000 3 H 2.169257 1.095037 0.000000 4 H 2.171769 1.093616 1.777572 0.000000 5 H 2.171769 1.093616 1.777572 1.761098 0.000000 6 C 1.529934 2.541445 3.490178 2.798492 2.798492 7 N 2.442897 3.777098 4.598937 4.080363 4.080363 8 H 2.612512 4.110038 4.746445 4.536801 4.536801 9 H 3.374298 4.587463 5.489029 4.778483 4.778483 10 O 2.426719 2.812281 3.895603 2.774516 2.774516 11 H 1.099162 2.174218 2.509764 3.084728 2.535148 12 H 1.099162 2.174218 2.509764 2.535148 3.084728 6 7 8 9 10 6 C 0.000000 7 N 1.369776 0.000000 8 H 2.095376 1.008323 0.000000 9 H 2.052098 1.009767 1.736900 0.000000 10 O 1.222186 2.267950 3.181566 2.501645 0.000000 11 H 2.147595 2.689276 2.598714 3.643787 3.127252 12 H 2.147595 2.689276 2.598714 3.643787 3.127252 11 12 11 H 0.000000 12 H 1.753777 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 Full point group CS NOp 2 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 0.576338 -0.839591 0.000000 2 6 0 -0.510948 -1.911917 0.000000 3 1 0 -0.064789 -2.911941 0.000000 4 1 0 -1.152339 -1.815752 0.880549 5 1 0 -1.152339 -1.815752 -0.880549 6 6 0 0.000000 0.577636 0.000000 7 7 0 0.937327 1.576487 0.000000 8 1 0 1.929243 1.395329 0.000000 9 1 0 0.618051 2.534449 0.000000 10 8 0 -1.198932 0.814913 0.000000 11 1 0 1.230000 -0.948907 -0.876888 12 1 0 1.230000 -0.948907 0.876888 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8303980 3.7736817 2.8216709 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (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 -- -19.10608 -14.35314 -10.28375 -10.19483 -10.17257 Alpha occ. eigenvalues -- -1.02429 -0.89819 -0.77001 -0.65107 -0.57151 Alpha occ. eigenvalues -- -0.53157 -0.47417 -0.46065 -0.40729 -0.38338 Alpha occ. eigenvalues -- -0.37026 -0.35861 -0.34132 -0.26233 -0.24419 Alpha virt. eigenvalues -- 0.03495 0.07326 0.10623 0.13272 0.15905 Alpha virt. eigenvalues -- 0.16344 0.17472 0.20242 0.22931 0.25504 Alpha virt. eigenvalues -- 0.33411 0.35885 0.51728 0.53654 0.56193 Alpha virt. eigenvalues -- 0.58721 0.59714 0.65829 0.66972 0.69711 Alpha virt. eigenvalues -- 0.71641 0.78462 0.79078 0.79768 0.86214 Alpha virt. eigenvalues -- 0.87303 0.88356 0.89401 0.90300 0.92413 Alpha virt. eigenvalues -- 0.95840 0.97422 1.06737 1.10448 1.15959 Alpha virt. eigenvalues -- 1.32447 1.36608 1.36629 1.41185 1.55885 Alpha virt. eigenvalues -- 1.59792 1.64724 1.77124 1.79652 1.80032 Alpha virt. eigenvalues -- 1.85272 1.88736 1.93688 1.98490 2.01723 Alpha virt. eigenvalues -- 2.07088 2.15405 2.21911 2.25898 2.31832 Alpha virt. eigenvalues -- 2.32793 2.41257 2.42885 2.55175 2.64284 Alpha virt. eigenvalues -- 2.65656 2.85914 2.99202 3.08692 3.80026 Alpha virt. eigenvalues -- 4.02270 4.16408 4.35763 4.50797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.319664 0.355740 -0.030745 -0.035442 -0.035442 0.304138 2 C 0.355740 5.021181 0.363562 0.385349 0.385349 -0.030418 3 H -0.030745 0.363562 0.592364 -0.030618 -0.030618 0.004844 4 H -0.035442 0.385349 -0.030618 0.543354 -0.027664 -0.003273 5 H -0.035442 0.385349 -0.030618 -0.027664 0.543354 -0.003273 6 C 0.304138 -0.030418 0.004844 -0.003273 -0.003273 4.289821 7 N -0.138208 0.004745 -0.000056 0.000198 0.000198 0.282397 8 H 0.004656 -0.000148 -0.000017 -0.000003 -0.000003 -0.015321 9 H 0.008585 -0.000209 0.000002 -0.000003 -0.000003 -0.001557 10 O -0.098784 0.007618 0.000547 0.003520 0.003520 0.626641 11 H 0.354382 -0.031834 -0.002497 0.004736 -0.003853 -0.025504 12 H 0.354382 -0.031834 -0.002497 -0.003853 0.004736 -0.025504 7 8 9 10 11 12 1 C -0.138208 0.004656 0.008585 -0.098784 0.354382 0.354382 2 C 0.004745 -0.000148 -0.000209 0.007618 -0.031834 -0.031834 3 H -0.000056 -0.000017 0.000002 0.000547 -0.002497 -0.002497 4 H 0.000198 -0.000003 -0.000003 0.003520 0.004736 -0.003853 5 H 0.000198 -0.000003 -0.000003 0.003520 -0.003853 0.004736 6 C 0.282397 -0.015321 -0.001557 0.626641 -0.025504 -0.025504 7 N 7.108244 0.298357 0.284103 -0.093662 0.002008 0.002008 8 H 0.298357 0.396959 -0.021402 0.003578 0.000808 0.000808 9 H 0.284103 -0.021402 0.383535 0.007612 -0.000232 -0.000232 10 O -0.093662 0.003578 0.007612 8.038377 0.001141 0.001141 11 H 0.002008 0.000808 -0.000232 0.001141 0.580081 -0.035205 12 H 0.002008 0.000808 -0.000232 0.001141 -0.035205 0.580081 Mulliken charges: 1 1 C -0.362926 2 C -0.429101 3 H 0.135730 4 H 0.163700 5 H 0.163700 6 C 0.597010 7 N -0.750333 8 H 0.331728 9 H 0.339802 10 O -0.501249 11 H 0.155969 12 H 0.155969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050987 2 C 0.034029 6 C 0.597010 7 N -0.078803 10 O -0.501249 Electronic spatial extent (au): = 459.3119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6248 Y= 0.1677 Z= 0.0000 Tot= 3.6287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8255 YY= -26.6453 ZZ= -30.9788 XY= 3.9226 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3423 YY= 2.8379 ZZ= -1.4956 XY= 3.9226 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7430 YYY= 21.8312 ZZZ= 0.0000 XYY= 5.4388 XXY= 3.4961 XXZ= 0.0000 XZZ= -1.5859 YZZ= 0.4739 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.0855 YYYY= -334.0883 ZZZZ= -41.6869 XXXY= -13.4760 XXXZ= 0.0000 YYYX= -17.8827 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -87.0442 XXZZ= -33.2123 YYZZ= -73.3604 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.5630 N-N= 1.782207466519D+02 E-N=-9.359683322460D+02 KE= 2.461938574439D+02 Symmetry A' KE= 2.352099091652D+02 Symmetry A" KE= 1.098394827867D+01 B after Tr= 0.004283 0.000000 -0.021883 Rot= 0.999994 0.000000 0.003565 0.000000 Ang= 0.41 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 N,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 O,6,B9,1,A8,2,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.5271132 B2=1.09503695 B3=1.09361615 B4=1.09361615 B5=1.52993399 B6=1.36977581 B7=1.0083231 B8=1.00976697 B9=1.22218575 B10=1.09916214 B11=1.09916214 A1=110.55909563 A2=110.84404708 A3=110.84404708 A4=112.47319739 A5=114.69011084 A6=122.82988854 A7=118.38743987 A8=123.32448532 A9=110.70630189 A10=110.70630189 D1=120.50795165 D2=-120.50795165 D3=180. D4=180. D5=0. D6=180. D7=0. D8=58.52519972 D9=-58.52519972 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C3H7N1O1\BESSELMAN\23-May-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H7ON propionamid e\\0,1\C,0.0027624748,0.,-0.0052595107\C,0.0035047876,0.,1.5218535067\ H,1.0289861704,0.,1.9059028082\H,-0.5151535301,0.8805488533,1.91124220 33\H,-0.5151535301,-0.8805488533,1.9112422033\C,-1.4112700629,0.,-0.58 93913467\N,-1.4649221346,0.,-1.9581160212\H,-0.6397064622,0.,-2.537542 0872\H,-2.3713895842,0.,-2.4030273491\O,-2.4217542993,0.,0.0981110951\ H,0.5394010092,-0.8768883447,-0.394159666\H,0.5394010092,0.8768883447, -0.394159666\\Version=EM64L-G09RevD.01\State=1-A'\HF=-248.5267375\RMSD =5.270e-09\RMSF=9.492e-05\Dipole=0.95392,0.,-1.0621503\Quadrupole=-2.3 370415,-1.1119509,3.4489924,0.,1.5969808,0.\PG=CS [SG(C3H3N1O1),X(H4)] \\@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 1 minutes 36.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 07:01:57 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379182/Gau-20218.chk" ------------------- C3H7ON propionamide ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0014760009,0.,0.001874376 C,0,0.0022183138,0.,1.5289873934 H,0,1.0276996966,0.,1.9130366949 H,0,-0.5164400039,0.8805488533,1.91837609 H,0,-0.5164400039,-0.8805488533,1.91837609 C,0,-1.4125565367,0.,-0.58225746 N,0,-1.4662086085,0.,-1.9509821345 H,0,-0.6409929361,0.,-2.5304082005 H,0,-2.372676058,0.,-2.3958934623 O,0,-2.4230407732,0.,0.1052449818 H,0,0.5381145354,-0.8768883447,-0.3870257793 H,0,0.5381145354,0.8768883447,-0.3870257793 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5271 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5299 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0992 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0992 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.095 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0936 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0936 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3698 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.2222 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0083 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0098 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.4732 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 110.7063 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.7063 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 108.4304 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 108.4304 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 105.837 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.5591 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.844 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.844 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.6182 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.6182 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.2537 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 114.6901 calculate D2E/DX2 analytically ! ! A14 A(1,6,10) 123.3245 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 121.9854 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 122.8299 calculate D2E/DX2 analytically ! ! A17 A(6,7,9) 118.3874 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 118.7827 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -59.492 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 59.492 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) 58.5252 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,4) 179.0332 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,5) -61.9828 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) -58.5252 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,4) 61.9828 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) -179.0332 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,7) -57.2364 calculate D2E/DX2 analytically ! ! D13 D(11,1,6,10) 122.7636 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,7) 57.2364 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,10) -122.7636 calculate D2E/DX2 analytically ! ! D16 D(1,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,6,7,9) 180.0 calculate D2E/DX2 analytically ! ! D18 D(10,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,6,7,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001476 0.000000 0.001874 2 6 0 0.002218 0.000000 1.528987 3 1 0 1.027700 0.000000 1.913037 4 1 0 -0.516440 0.880549 1.918376 5 1 0 -0.516440 -0.880549 1.918376 6 6 0 -1.412557 0.000000 -0.582257 7 7 0 -1.466209 0.000000 -1.950982 8 1 0 -0.640993 0.000000 -2.530408 9 1 0 -2.372676 0.000000 -2.395893 10 8 0 -2.423041 0.000000 0.105245 11 1 0 0.538115 -0.876888 -0.387026 12 1 0 0.538115 0.876888 -0.387026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527113 0.000000 3 H 2.169257 1.095037 0.000000 4 H 2.171769 1.093616 1.777572 0.000000 5 H 2.171769 1.093616 1.777572 1.761098 0.000000 6 C 1.529934 2.541445 3.490178 2.798492 2.798492 7 N 2.442897 3.777098 4.598937 4.080363 4.080363 8 H 2.612512 4.110038 4.746445 4.536801 4.536801 9 H 3.374298 4.587463 5.489029 4.778483 4.778483 10 O 2.426719 2.812281 3.895603 2.774516 2.774516 11 H 1.099162 2.174218 2.509764 3.084728 2.535148 12 H 1.099162 2.174218 2.509764 2.535148 3.084728 6 7 8 9 10 6 C 0.000000 7 N 1.369776 0.000000 8 H 2.095376 1.008323 0.000000 9 H 2.052098 1.009767 1.736900 0.000000 10 O 1.222186 2.267950 3.181566 2.501645 0.000000 11 H 2.147595 2.689276 2.598714 3.643787 3.127252 12 H 2.147595 2.689276 2.598714 3.643787 3.127252 11 12 11 H 0.000000 12 H 1.753777 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 Full point group CS NOp 2 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 0.576338 -0.839591 0.000000 2 6 0 -0.510948 -1.911917 0.000000 3 1 0 -0.064789 -2.911941 0.000000 4 1 0 -1.152339 -1.815752 0.880549 5 1 0 -1.152339 -1.815752 -0.880549 6 6 0 0.000000 0.577636 0.000000 7 7 0 0.937327 1.576487 0.000000 8 1 0 1.929243 1.395329 0.000000 9 1 0 0.618051 2.534449 0.000000 10 8 0 -1.198932 0.814913 0.000000 11 1 0 1.230000 -0.948907 -0.876888 12 1 0 1.230000 -0.948907 0.876888 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8303980 3.7736817 2.8216709 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.2207466519 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 89 RedAO= T EigKep= 5.12D-03 NBF= 65 24 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 65 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/379182/Gau-20218.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=12283227. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.526737458 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=12242882. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 4.18D-15 3.03D-09 XBig12= 3.88D+01 3.83D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.18D-15 3.03D-09 XBig12= 1.06D+01 8.28D-01. 33 vectors produced by pass 2 Test12= 4.18D-15 3.03D-09 XBig12= 6.78D-02 3.73D-02. 33 vectors produced by pass 3 Test12= 4.18D-15 3.03D-09 XBig12= 3.11D-04 5.98D-03. 33 vectors produced by pass 4 Test12= 4.18D-15 3.03D-09 XBig12= 3.27D-07 1.17D-04. 16 vectors produced by pass 5 Test12= 4.18D-15 3.03D-09 XBig12= 1.90D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 4.18D-15 3.03D-09 XBig12= 1.01D-13 6.70D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 184 with 33 vectors. Isotropic polarizability for W= 0.000000 40.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (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 -- -19.10608 -14.35314 -10.28375 -10.19483 -10.17257 Alpha occ. eigenvalues -- -1.02429 -0.89819 -0.77001 -0.65107 -0.57151 Alpha occ. eigenvalues -- -0.53157 -0.47417 -0.46065 -0.40729 -0.38338 Alpha occ. eigenvalues -- -0.37026 -0.35861 -0.34132 -0.26233 -0.24419 Alpha virt. eigenvalues -- 0.03495 0.07326 0.10623 0.13272 0.15905 Alpha virt. eigenvalues -- 0.16344 0.17472 0.20242 0.22931 0.25504 Alpha virt. eigenvalues -- 0.33411 0.35885 0.51728 0.53654 0.56193 Alpha virt. eigenvalues -- 0.58721 0.59714 0.65829 0.66972 0.69711 Alpha virt. eigenvalues -- 0.71641 0.78462 0.79078 0.79768 0.86214 Alpha virt. eigenvalues -- 0.87303 0.88356 0.89401 0.90300 0.92413 Alpha virt. eigenvalues -- 0.95840 0.97422 1.06737 1.10448 1.15959 Alpha virt. eigenvalues -- 1.32447 1.36608 1.36629 1.41185 1.55885 Alpha virt. eigenvalues -- 1.59792 1.64724 1.77124 1.79652 1.80032 Alpha virt. eigenvalues -- 1.85272 1.88736 1.93688 1.98490 2.01723 Alpha virt. eigenvalues -- 2.07088 2.15405 2.21911 2.25898 2.31832 Alpha virt. eigenvalues -- 2.32793 2.41257 2.42885 2.55175 2.64284 Alpha virt. eigenvalues -- 2.65656 2.85914 2.99202 3.08692 3.80026 Alpha virt. eigenvalues -- 4.02270 4.16408 4.35763 4.50797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.319664 0.355740 -0.030745 -0.035442 -0.035442 0.304138 2 C 0.355740 5.021181 0.363562 0.385349 0.385349 -0.030418 3 H -0.030745 0.363562 0.592364 -0.030618 -0.030618 0.004844 4 H -0.035442 0.385349 -0.030618 0.543354 -0.027664 -0.003273 5 H -0.035442 0.385349 -0.030618 -0.027664 0.543354 -0.003273 6 C 0.304138 -0.030418 0.004844 -0.003273 -0.003273 4.289821 7 N -0.138208 0.004745 -0.000056 0.000198 0.000198 0.282396 8 H 0.004656 -0.000148 -0.000017 -0.000003 -0.000003 -0.015321 9 H 0.008585 -0.000209 0.000002 -0.000003 -0.000003 -0.001557 10 O -0.098784 0.007618 0.000547 0.003520 0.003520 0.626641 11 H 0.354382 -0.031834 -0.002497 0.004736 -0.003853 -0.025504 12 H 0.354382 -0.031834 -0.002497 -0.003853 0.004736 -0.025504 7 8 9 10 11 12 1 C -0.138208 0.004656 0.008585 -0.098784 0.354382 0.354382 2 C 0.004745 -0.000148 -0.000209 0.007618 -0.031834 -0.031834 3 H -0.000056 -0.000017 0.000002 0.000547 -0.002497 -0.002497 4 H 0.000198 -0.000003 -0.000003 0.003520 0.004736 -0.003853 5 H 0.000198 -0.000003 -0.000003 0.003520 -0.003853 0.004736 6 C 0.282396 -0.015321 -0.001557 0.626641 -0.025504 -0.025504 7 N 7.108245 0.298357 0.284103 -0.093662 0.002008 0.002008 8 H 0.298357 0.396959 -0.021402 0.003578 0.000808 0.000808 9 H 0.284103 -0.021402 0.383535 0.007612 -0.000232 -0.000232 10 O -0.093662 0.003578 0.007612 8.038376 0.001141 0.001141 11 H 0.002008 0.000808 -0.000232 0.001141 0.580081 -0.035205 12 H 0.002008 0.000808 -0.000232 0.001141 -0.035205 0.580081 Mulliken charges: 1 1 C -0.362926 2 C -0.429101 3 H 0.135730 4 H 0.163700 5 H 0.163700 6 C 0.597010 7 N -0.750333 8 H 0.331728 9 H 0.339802 10 O -0.501249 11 H 0.155969 12 H 0.155969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050987 2 C 0.034029 6 C 0.597010 7 N -0.078803 10 O -0.501249 APT charges: 1 1 C 0.025653 2 C 0.085874 3 H -0.030080 4 H -0.004479 5 H -0.004479 6 C 1.020330 7 N -0.709088 8 H 0.211819 9 H 0.209112 10 O -0.736095 11 H -0.034283 12 H -0.034283 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.042914 2 C 0.046835 6 C 1.020330 7 N -0.288157 10 O -0.736095 Electronic spatial extent (au): = 459.3119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6248 Y= 0.1677 Z= 0.0000 Tot= 3.6287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8255 YY= -26.6453 ZZ= -30.9788 XY= 3.9226 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3423 YY= 2.8379 ZZ= -1.4956 XY= 3.9226 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7430 YYY= 21.8312 ZZZ= 0.0000 XYY= 5.4388 XXY= 3.4961 XXZ= 0.0000 XZZ= -1.5859 YZZ= 0.4739 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.0854 YYYY= -334.0883 ZZZZ= -41.6869 XXXY= -13.4760 XXXZ= 0.0000 YYYX= -17.8827 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -87.0442 XXZZ= -33.2123 YYZZ= -73.3604 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.5630 N-N= 1.782207466519D+02 E-N=-9.359683335649D+02 KE= 2.461938582055D+02 Symmetry A' KE= 2.352099097220D+02 Symmetry A" KE= 1.098394848354D+01 Exact polarizability: 45.330 2.726 46.197 0.000 0.000 28.951 Approx polarizability: 72.211 1.305 54.576 0.000 0.000 40.686 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -159.2476 -54.2322 -15.7819 -0.0014 -0.0013 -0.0012 Low frequencies --- 0.6746 6.2260 205.8545 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.7955562 8.0015606 284.0022266 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 -- -159.2445 -49.5459 205.8507 Red. masses -- 1.2679 1.9642 1.1127 Frc consts -- 0.0189 0.0028 0.0278 IR Inten -- 236.0272 2.9196 0.0072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 -0.08 2 6 0.00 0.00 0.01 0.00 0.00 0.15 0.00 0.00 0.03 3 1 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.60 4 1 0.01 0.01 0.01 0.28 -0.04 0.36 -0.28 0.40 -0.22 5 1 -0.01 -0.01 0.01 -0.28 0.04 0.36 0.28 -0.40 -0.22 6 6 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 7 7 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.03 8 1 0.00 0.00 -0.83 0.00 0.00 0.28 0.00 0.00 0.03 9 1 0.00 0.00 -0.54 0.00 0.00 0.21 0.00 0.00 0.11 10 8 0.00 0.00 -0.02 0.00 0.00 -0.11 0.00 0.00 0.02 11 1 -0.01 -0.02 -0.01 -0.26 0.00 -0.35 -0.06 -0.01 -0.12 12 1 0.01 0.02 -0.01 0.26 0.00 -0.35 0.06 0.01 -0.12 4 5 6 A' A' A" Frequencies -- 257.2135 442.1603 501.3939 Red. masses -- 3.2993 2.8493 1.3688 Frc consts -- 0.1286 0.3282 0.2027 IR Inten -- 9.5580 4.0467 4.8392 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.04 0.00 0.06 0.13 0.00 0.00 0.00 0.01 2 6 -0.16 0.22 0.00 0.08 0.20 0.00 0.00 0.00 -0.02 3 1 -0.45 0.09 0.00 -0.02 0.15 0.00 0.00 0.00 0.01 4 1 -0.13 0.43 -0.01 0.09 0.27 -0.01 -0.08 0.00 -0.08 5 1 -0.13 0.43 0.01 0.09 0.27 0.01 0.08 0.00 -0.08 6 6 0.11 -0.06 0.00 -0.11 -0.01 0.00 0.00 0.00 0.17 7 7 -0.07 0.10 0.00 0.07 -0.20 0.00 0.00 0.00 -0.03 8 1 -0.03 0.29 0.00 0.00 -0.59 0.00 0.00 0.00 0.35 9 1 -0.26 0.04 0.00 0.47 -0.07 0.00 0.00 0.00 -0.73 10 8 0.07 -0.25 0.00 -0.13 -0.09 0.00 0.00 0.00 -0.03 11 1 0.08 -0.13 -0.01 0.06 0.20 -0.01 -0.26 0.18 -0.21 12 1 0.08 -0.13 0.01 0.06 0.20 0.01 0.26 -0.18 -0.21 7 8 9 A' A" A' Frequencies -- 600.4203 639.3736 789.6797 Red. masses -- 3.8285 1.4067 2.6481 Frc consts -- 0.8132 0.3388 0.9729 IR Inten -- 7.4945 6.9146 3.5607 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.14 0.00 0.00 0.00 0.06 0.19 -0.16 0.00 2 6 0.07 0.07 0.00 0.00 0.00 0.00 -0.03 -0.12 0.00 3 1 -0.32 -0.10 0.00 0.00 0.00 -0.03 -0.44 -0.30 0.00 4 1 0.09 0.34 -0.02 -0.10 -0.05 -0.07 -0.02 0.15 -0.02 5 1 0.09 0.34 0.02 0.10 0.05 -0.07 -0.02 0.15 0.02 6 6 -0.05 -0.15 0.00 0.00 0.00 0.14 -0.08 0.14 0.00 7 7 -0.19 -0.14 0.00 0.00 0.00 -0.05 0.06 0.13 0.00 8 1 -0.14 0.13 0.00 0.00 0.00 -0.56 -0.02 -0.28 0.00 9 1 -0.49 -0.24 0.00 0.00 0.00 0.62 0.50 0.28 0.00 10 8 0.02 0.26 0.00 0.00 0.00 -0.08 -0.13 0.01 0.00 11 1 0.19 -0.06 -0.02 -0.27 0.14 -0.16 0.17 -0.17 -0.01 12 1 0.19 -0.06 0.02 0.27 -0.14 -0.16 0.17 -0.17 0.01 10 11 12 A" A' A' Frequencies -- 821.5785 1010.4415 1069.1167 Red. masses -- 1.3910 1.4808 2.3474 Frc consts -- 0.5532 0.8908 1.5808 IR Inten -- 9.2965 3.2102 2.5857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.02 0.13 0.00 -0.14 -0.12 0.00 2 6 0.00 0.00 0.05 -0.04 -0.14 0.00 0.15 0.05 0.00 3 1 0.00 0.00 -0.22 -0.48 -0.33 0.00 -0.15 -0.07 0.00 4 1 -0.35 -0.29 -0.18 -0.07 0.17 -0.05 0.15 0.30 -0.03 5 1 0.35 0.29 -0.18 -0.07 0.17 0.05 0.15 0.30 0.03 6 6 0.00 0.00 -0.15 0.00 -0.02 0.00 -0.05 -0.04 0.00 7 7 0.00 0.00 0.03 0.04 -0.03 0.00 0.18 0.04 0.00 8 1 0.00 0.00 0.11 0.07 0.18 0.00 0.29 0.63 0.00 9 1 0.00 0.00 -0.02 -0.16 -0.09 0.00 -0.31 -0.12 0.00 10 8 0.00 0.00 0.04 0.01 -0.01 0.00 -0.11 -0.01 0.00 11 1 -0.38 -0.20 -0.18 0.09 0.48 0.01 -0.13 -0.04 0.00 12 1 0.38 0.20 -0.18 0.09 0.48 -0.01 -0.13 -0.04 0.00 13 14 15 A" A' A' Frequencies -- 1111.1590 1131.1828 1296.8602 Red. masses -- 1.6509 2.0268 2.0065 Frc consts -- 1.2009 1.5280 1.9882 IR Inten -- 0.0120 1.0830 114.9199 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.18 0.04 0.00 0.00 0.11 0.00 2 6 0.00 0.00 -0.10 -0.14 0.03 0.00 0.05 -0.05 0.00 3 1 0.00 0.00 0.22 0.31 0.22 0.00 -0.20 -0.17 0.00 4 1 0.32 0.24 0.12 -0.12 -0.38 0.06 -0.03 0.10 -0.07 5 1 -0.32 -0.24 0.12 -0.12 -0.38 -0.06 -0.03 0.10 0.07 6 6 0.00 0.00 -0.14 -0.04 -0.01 0.00 0.06 0.23 0.00 7 7 0.00 0.00 0.02 0.11 -0.04 0.00 -0.02 -0.12 0.00 8 1 0.00 0.00 0.04 0.21 0.47 0.00 0.00 0.02 0.00 9 1 0.00 0.00 0.02 -0.32 -0.17 0.00 -0.43 -0.26 0.00 10 8 0.00 0.00 0.03 -0.12 0.01 0.00 -0.02 -0.03 0.00 11 1 -0.25 0.45 -0.09 0.15 -0.04 -0.01 -0.05 -0.52 0.03 12 1 0.25 -0.45 -0.09 0.15 -0.04 0.01 -0.05 -0.52 -0.03 16 17 18 A" A' A' Frequencies -- 1298.7717 1416.1124 1441.2384 Red. masses -- 1.1778 2.2737 1.2525 Frc consts -- 1.1706 2.6865 1.5328 IR Inten -- 0.0063 63.3146 3.4867 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.02 0.21 0.00 0.00 0.03 0.00 2 6 0.00 0.00 -0.10 0.04 -0.03 0.00 -0.09 -0.11 0.00 3 1 0.00 0.00 0.17 -0.20 -0.14 0.00 0.54 0.19 0.00 4 1 0.25 0.15 0.06 -0.14 0.02 -0.13 0.24 0.48 0.16 5 1 -0.25 -0.15 0.06 -0.14 0.02 0.13 0.24 0.48 -0.16 6 6 0.00 0.00 0.05 -0.05 -0.23 0.00 0.01 -0.02 0.00 7 7 0.00 0.00 -0.01 0.02 0.07 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.04 0.09 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.32 0.18 0.00 0.01 0.01 0.00 10 8 0.00 0.00 -0.01 -0.01 0.03 0.00 -0.01 0.01 0.00 11 1 -0.21 -0.59 -0.03 -0.10 -0.54 0.01 0.04 -0.08 0.04 12 1 0.21 0.59 -0.03 -0.10 -0.54 -0.01 0.04 -0.08 -0.04 19 20 21 A' A" A' Frequencies -- 1498.7434 1522.4186 1529.4295 Red. masses -- 1.0824 1.0393 1.0538 Frc consts -- 1.4326 1.4192 1.4524 IR Inten -- 4.6158 4.9497 9.1262 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.00 -0.02 0.02 -0.03 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.04 -0.03 0.00 3 1 -0.02 -0.02 0.00 0.00 0.00 0.71 0.35 0.13 0.00 4 1 0.10 0.01 0.08 0.04 -0.49 0.05 -0.48 0.19 -0.39 5 1 0.10 0.01 -0.08 -0.04 0.49 0.05 -0.48 0.19 0.39 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 10 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.54 0.05 -0.44 0.03 0.04 0.00 -0.06 0.07 -0.08 12 1 -0.54 0.05 0.44 -0.03 -0.04 0.00 -0.06 0.07 0.08 22 23 24 A' A' A' Frequencies -- 1642.2276 1806.6316 3032.4531 Red. masses -- 1.2488 9.0104 1.0602 Frc consts -- 1.9842 17.3274 5.7440 IR Inten -- 104.6452 268.0937 23.0927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.04 0.00 0.00 0.07 -0.01 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.00 0.00 -0.12 -0.06 0.00 0.03 -0.06 0.00 4 1 0.00 0.01 0.00 0.02 -0.06 0.00 0.01 0.00 -0.01 5 1 0.00 0.01 0.00 0.02 -0.06 0.00 0.01 0.00 0.01 6 6 -0.02 0.06 0.00 0.68 -0.11 0.00 0.00 0.00 0.00 7 7 -0.07 -0.09 0.00 -0.11 -0.03 0.00 0.00 0.00 0.00 8 1 0.09 0.74 0.00 -0.08 0.04 0.00 0.00 0.00 0.00 9 1 0.64 0.14 0.00 0.46 0.14 0.00 0.00 0.00 0.00 10 8 0.03 -0.01 0.00 -0.40 0.08 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 -0.08 0.16 -0.06 -0.40 0.07 0.57 12 1 -0.01 0.00 0.00 -0.08 0.16 0.06 -0.40 0.07 -0.57 25 26 27 A" A' A' Frequencies -- 3063.0185 3067.5638 3135.6734 Red. masses -- 1.1016 1.0362 1.1021 Frc consts -- 6.0896 5.7451 6.3844 IR Inten -- 17.1539 22.8088 25.8739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.03 -0.04 0.00 0.07 -0.06 0.00 3 1 0.00 0.00 0.00 -0.29 0.62 0.00 -0.29 0.65 0.00 4 1 -0.05 0.01 0.07 0.30 -0.06 -0.42 -0.27 0.03 0.40 5 1 0.05 -0.01 0.07 0.30 -0.06 0.42 -0.27 0.03 -0.40 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 -0.08 -0.55 -0.01 0.00 0.02 -0.03 0.00 0.04 12 1 -0.42 0.08 -0.55 -0.01 0.00 -0.02 -0.03 0.00 -0.04 28 29 30 A" A' A' Frequencies -- 3146.5295 3595.8824 3723.5051 Red. masses -- 1.1030 1.0448 1.1053 Frc consts -- 6.4344 7.9593 9.0290 IR Inten -- 23.6169 29.3267 29.6625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.41 -0.07 -0.56 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.41 0.07 -0.56 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.07 0.06 0.00 8 1 0.00 0.00 0.00 0.67 -0.13 0.00 0.72 -0.13 0.00 9 1 0.00 0.00 0.00 -0.23 0.69 0.00 0.21 -0.65 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.01 -0.07 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 73.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 183.587806 478.244148 639.600166 X 0.217115 0.976146 0.000000 Y 0.976146 -0.217115 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.47178 0.18111 0.13542 Rotational constants (GHZ): 9.83040 3.77368 2.82167 2 imaginary frequencies ignored. Zero-point vibrational energy 267943.3 (Joules/Mol) 64.04000 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 296.17 370.07 636.17 721.39 863.87 (Kelvin) 919.91 1136.17 1182.07 1453.80 1538.22 1598.71 1627.52 1865.89 1868.64 2037.47 2073.62 2156.35 2190.42 2200.51 2362.80 2599.34 4363.02 4406.99 4413.53 4511.53 4527.15 5173.67 5357.29 Zero-point correction= 0.102054 (Hartree/Particle) Thermal correction to Energy= 0.107025 Thermal correction to Enthalpy= 0.107969 Thermal correction to Gibbs Free Energy= 0.074141 Sum of electronic and zero-point Energies= -248.424683 Sum of electronic and thermal Energies= -248.419713 Sum of electronic and thermal Enthalpies= -248.418769 Sum of electronic and thermal Free Energies= -248.452596 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.159 17.404 71.196 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.782 Rotational 0.889 2.981 25.532 Vibrational 65.382 11.443 6.882 Vibration 1 0.640 1.832 2.080 Vibration 2 0.667 1.751 1.681 Vibration 3 0.802 1.378 0.820 Vibration 4 0.857 1.247 0.655 Vibration 5 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.789682D-34 -34.102548 -78.524019 Total V=0 0.690303D+13 12.839040 29.562981 Vib (Bot) 0.379310D-46 -46.421006 -106.888315 Vib (Bot) 1 0.966446D+00 -0.014822 -0.034130 Vib (Bot) 2 0.756169D+00 -0.121381 -0.279491 Vib (Bot) 3 0.390296D+00 -0.408605 -0.940849 Vib (Bot) 4 0.327387D+00 -0.484939 -1.116613 Vib (Bot) 5 0.248585D+00 -0.604526 -1.391972 Vib (V=0) 0.331575D+01 0.520582 1.198684 Vib (V=0) 1 0.158813D+01 0.200885 0.462555 Vib (V=0) 2 0.140653D+01 0.148148 0.341123 Vib (V=0) 3 0.113430D+01 0.054726 0.126012 Vib (V=0) 4 0.109765D+01 0.040463 0.093169 Vib (V=0) 5 0.105839D+01 0.024644 0.056745 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.245420D+08 7.389910 17.015897 Rotational 0.848296D+05 4.928547 11.348400 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015542 0.000000000 -0.000007519 2 6 -0.000008902 0.000000000 -0.000119301 3 1 0.000054725 0.000000000 0.000081994 4 1 0.000032732 0.000025049 0.000017548 5 1 0.000032732 -0.000025049 0.000017548 6 6 -0.000424119 0.000000000 -0.000093456 7 7 -0.000007671 0.000000000 0.000133564 8 1 0.000054558 0.000000000 -0.000031620 9 1 -0.000032556 0.000000000 -0.000035195 10 8 0.000241910 0.000000000 -0.000074936 11 1 0.000020525 -0.000077564 0.000055687 12 1 0.000020525 0.000077564 0.000055687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424119 RMS 0.000094918 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000243782 RMS 0.000061193 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. ITU= 0 Eigenvalues --- -0.00096 -0.00042 0.00187 0.01673 0.03464 Eigenvalues --- 0.04368 0.04372 0.04639 0.04757 0.07916 Eigenvalues --- 0.10610 0.11076 0.11295 0.12751 0.15050 Eigenvalues --- 0.16520 0.20134 0.22322 0.23635 0.30835 Eigenvalues --- 0.32659 0.32952 0.33797 0.34350 0.34560 Eigenvalues --- 0.35193 0.43752 0.47756 0.48191 0.84534 Eigenvalue 1 is -9.60D-04 should be greater than 0.000000 Eigenvector: D16 D18 D19 D17 D14 1 0.60752 0.53983 -0.43275 -0.36507 -0.07975 D12 D10 D15 D13 D11 1 -0.07975 -0.07594 -0.01104 -0.01104 -0.00723 Eigenvalue 2 is -4.17D-04 should be greater than 0.000000 Eigenvector: D15 D13 D11 D14 D12 1 0.42225 0.42225 0.39638 0.38713 0.38713 D10 D16 D3 D2 D1 1 0.36126 0.10829 0.08685 0.08685 0.08256 Angle between quadratic step and forces= 41.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051583 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.87D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88583 0.00000 0.00000 -0.00002 -0.00002 2.88581 R2 2.89116 0.00019 0.00000 0.00078 0.00078 2.89194 R3 2.07712 0.00005 0.00000 0.00013 0.00013 2.07724 R4 2.07712 0.00005 0.00000 0.00013 0.00013 2.07724 R5 2.06932 0.00008 0.00000 0.00026 0.00026 2.06958 R6 2.06664 0.00001 0.00000 0.00006 0.00006 2.06669 R7 2.06664 0.00001 0.00000 0.00006 0.00006 2.06669 R8 2.58850 -0.00006 0.00000 -0.00019 -0.00019 2.58831 R9 2.30960 -0.00024 0.00000 -0.00035 -0.00035 2.30924 R10 1.90545 0.00007 0.00000 0.00014 0.00014 1.90559 R11 1.90818 0.00004 0.00000 0.00009 0.00009 1.90828 A1 1.96303 0.00011 0.00000 0.00036 0.00036 1.96338 A2 1.93219 -0.00008 0.00000 -0.00069 -0.00069 1.93150 A3 1.93219 -0.00008 0.00000 -0.00069 -0.00069 1.93150 A4 1.89247 0.00000 0.00000 0.00020 0.00020 1.89267 A5 1.89247 0.00000 0.00000 0.00020 0.00020 1.89267 A6 1.84720 0.00006 0.00000 0.00068 0.00068 1.84788 A7 1.92962 0.00007 0.00000 0.00030 0.00030 1.92992 A8 1.93459 0.00001 0.00000 0.00022 0.00022 1.93482 A9 1.93459 0.00001 0.00000 0.00022 0.00022 1.93482 A10 1.89574 -0.00005 0.00000 -0.00050 -0.00050 1.89525 A11 1.89574 -0.00005 0.00000 -0.00050 -0.00050 1.89525 A12 1.87193 0.00001 0.00000 0.00021 0.00021 1.87214 A13 2.00172 -0.00003 0.00000 -0.00030 -0.00030 2.00142 A14 2.15242 -0.00007 0.00000 -0.00029 -0.00029 2.15213 A15 2.12905 0.00009 0.00000 0.00060 0.00060 2.12964 A16 2.14379 -0.00002 0.00000 -0.00032 -0.00032 2.14346 A17 2.06625 0.00003 0.00000 0.00044 0.00044 2.06669 A18 2.07315 -0.00001 0.00000 -0.00012 -0.00012 2.07303 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03833 -0.00001 0.00000 -0.00028 -0.00028 -1.03861 D3 1.03833 0.00001 0.00000 0.00028 0.00028 1.03861 D4 1.02146 -0.00001 0.00000 -0.00001 -0.00001 1.02145 D5 3.12472 -0.00002 0.00000 -0.00029 -0.00029 3.12443 D6 -1.08180 -0.00001 0.00000 0.00027 0.00027 -1.08154 D7 -1.02146 0.00001 0.00000 0.00001 0.00001 -1.02145 D8 1.08180 0.00001 0.00000 -0.00027 -0.00027 1.08154 D9 -3.12472 0.00002 0.00000 0.00029 0.00029 -3.12443 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.99896 -0.00003 0.00000 -0.00050 -0.00050 -0.99947 D13 2.14263 -0.00003 0.00000 -0.00050 -0.00050 2.14213 D14 0.99896 0.00003 0.00000 0.00050 0.00050 0.99947 D15 -2.14263 0.00003 0.00000 0.00050 0.00050 -2.14213 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.001775 0.001800 YES RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-3.770818D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5271 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5299 -DE/DX = 0.0002 ! ! R3 R(1,11) 1.0992 -DE/DX = 0.0001 ! ! R4 R(1,12) 1.0992 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.095 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.0936 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0936 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3698 -DE/DX = -0.0001 ! ! R9 R(6,10) 1.2222 -DE/DX = -0.0002 ! ! R10 R(7,8) 1.0083 -DE/DX = 0.0001 ! ! R11 R(7,9) 1.0098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.4732 -DE/DX = 0.0001 ! ! A2 A(2,1,11) 110.7063 -DE/DX = -0.0001 ! ! A3 A(2,1,12) 110.7063 -DE/DX = -0.0001 ! ! A4 A(6,1,11) 108.4304 -DE/DX = 0.0 ! ! A5 A(6,1,12) 108.4304 -DE/DX = 0.0 ! ! A6 A(11,1,12) 105.837 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 110.5591 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 110.844 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.844 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.6182 -DE/DX = -0.0001 ! ! A11 A(3,2,5) 108.6182 -DE/DX = -0.0001 ! ! A12 A(4,2,5) 107.2537 -DE/DX = 0.0 ! ! A13 A(1,6,7) 114.6901 -DE/DX = 0.0 ! ! A14 A(1,6,10) 123.3245 -DE/DX = -0.0001 ! ! A15 A(7,6,10) 121.9854 -DE/DX = 0.0001 ! ! A16 A(6,7,8) 122.8299 -DE/DX = 0.0 ! ! A17 A(6,7,9) 118.3874 -DE/DX = 0.0 ! ! A18 A(8,7,9) 118.7827 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.492 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.492 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 58.5252 -DE/DX = 0.0 ! ! D5 D(11,1,2,4) 179.0332 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) -61.9828 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -58.5252 -DE/DX = 0.0 ! ! D8 D(12,1,2,4) 61.9828 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) -179.0332 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 0.0 -DE/DX = 0.0 ! ! D12 D(11,1,6,7) -57.2364 -DE/DX = 0.0 ! ! D13 D(11,1,6,10) 122.7636 -DE/DX = 0.0 ! ! D14 D(12,1,6,7) 57.2364 -DE/DX = 0.0 ! ! D15 D(12,1,6,10) -122.7636 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) 0.0 -DE/DX = 0.0 ! ! D17 D(1,6,7,9) 180.0 -DE/DX = 0.0 ! ! D18 D(10,6,7,8) 180.0 -DE/DX = 0.0 ! ! D19 D(10,6,7,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C3H7N1O1\BESSELMAN\23-May-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C3H7ON propionamide\\0,1\C,0.0014760009,0.,0.001874376\C,0.00221 83138,0.,1.5289873934\H,1.0276996966,0.,1.9130366949\H,-0.5164400039,0 .8805488533,1.91837609\H,-0.5164400039,-0.8805488533,1.91837609\C,-1.4 125565367,0.,-0.58225746\N,-1.4662086085,0.,-1.9509821345\H,-0.6409929 361,0.,-2.5304082005\H,-2.372676058,0.,-2.3958934623\O,-2.4230407732,0 .,0.1052449818\H,0.5381145354,-0.8768883447,-0.3870257793\H,0.53811453 54,0.8768883447,-0.3870257793\\Version=EM64L-G09RevD.01\State=1-A'\HF= -248.5267375\RMSD=2.594e-09\RMSF=9.492e-05\ZeroPoint=0.1020542\Thermal =0.1070247\Dipole=0.9539198,0.,-1.0621497\DipoleDeriv=-0.1610907,0.,-0 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Job cpu time: 0 days 0 hours 1 minutes 45.1 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 07:02:06 2019.